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/seq3consH-76004e2e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq3consH-76004e2e/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: 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: 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 nucl1: 166, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 193 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/seq3consH-76004e2e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq3consH-76004e2e/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: 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: 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 nucl1: 166, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 193 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/seq3consH-76004e2e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq3consH-76004e2e/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: 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: 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 nucl1: 166, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 193 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/seq3consH-76004e2e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq3consH-76004e2e/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: 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: 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 nucl1: 166, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 193 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/seq3consH-76004e2e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq3consH-76004e2e/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: 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: 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 nucl1: 166, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 193 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/seq3consH-76004e2e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq3consH-76004e2e/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: 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: 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 nucl1: 166, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 193 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/seq3consH-76004e2e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq3consH-76004e2e/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: 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: 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 nucl1: 166, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 193 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/seq3consH-76004e2e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq3consH-76004e2e/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: 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: 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 nucl1: 166, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 193 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/seq3consH-76004e2e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq3consH-76004e2e/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: 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: 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 nucl1: 166, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 193 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/seq3consH-76004e2e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq3consH-76004e2e/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: 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: 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 nucl1: 166, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 193 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: 1500.473114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1500.473114 (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: 2606.252 (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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 1500.473114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1500.473114 (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: 2606.252 (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: 1 Temperature: 1.000000 Total energy: 1500.473114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1500.473114 (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: 2606.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 1500.473114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1500.473114 (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: 2606.252 (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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 1500.473114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1500.473114 (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: 2606.252 (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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 1500.473114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1500.473114 (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: 2606.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 1500.473114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1500.473114 (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: 2606.252 (S_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: 1500.473114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1500.473114 (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: 2606.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 1500.473114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1500.473114 (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: 2606.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 1500.473114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1500.473114 (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: 2606.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -1310.869530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.869530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.550529 (E_RNA) where: Base-Base interactions energy: -695.262 where: short stacking energy: -526.626 Base-Backbone interact. energy: -0.983 local terms energy: -743.304967 where: bonds (distance) C4'-P energy: -174.239 bonds (distance) P-C4' energy: -179.232 flat angles C4'-P-C4' energy: -170.236 flat angles P-C4'-P energy: -94.432 tors. eta vs tors. theta energy: -125.166 Dist. restrs. and SS energy: 128.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -1330.099248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.099248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.945598 (E_RNA) where: Base-Base interactions energy: -676.830 where: short stacking energy: -500.573 Base-Backbone interact. energy: 2.751 local terms energy: -719.867046 where: bonds (distance) C4'-P energy: -153.135 bonds (distance) P-C4' energy: -177.637 flat angles C4'-P-C4' energy: -158.631 flat angles P-C4'-P energy: -93.285 tors. eta vs tors. theta energy: -137.179 Dist. restrs. and SS energy: 63.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -1153.861032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.861032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.799361 (E_RNA) where: Base-Base interactions energy: -559.934 where: short stacking energy: -424.199 Base-Backbone interact. energy: 1.272 local terms energy: -665.137094 where: bonds (distance) C4'-P energy: -163.596 bonds (distance) P-C4' energy: -176.408 flat angles C4'-P-C4' energy: -156.987 flat angles P-C4'-P energy: -83.567 tors. eta vs tors. theta energy: -84.578 Dist. restrs. and SS energy: 69.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -1210.808749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.808749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.512773 (E_RNA) where: Base-Base interactions energy: -630.193 where: short stacking energy: -467.009 Base-Backbone interact. energy: -1.444 local terms energy: -635.875905 where: bonds (distance) C4'-P energy: -158.965 bonds (distance) P-C4' energy: -159.930 flat angles C4'-P-C4' energy: -137.357 flat angles P-C4'-P energy: -77.965 tors. eta vs tors. theta energy: -101.658 Dist. restrs. and SS energy: 56.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -1285.187267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.187267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.111685 (E_RNA) where: Base-Base interactions energy: -660.275 where: short stacking energy: -425.521 Base-Backbone interact. energy: -3.032 local terms energy: -638.804604 where: bonds (distance) C4'-P energy: -154.998 bonds (distance) P-C4' energy: -145.944 flat angles C4'-P-C4' energy: -159.226 flat angles P-C4'-P energy: -98.113 tors. eta vs tors. theta energy: -80.524 Dist. restrs. and SS energy: 16.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -1197.674772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.674772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.018354 (E_RNA) where: Base-Base interactions energy: -630.871 where: short stacking energy: -398.868 Base-Backbone interact. energy: -1.114 local terms energy: -612.033655 where: bonds (distance) C4'-P energy: -152.789 bonds (distance) P-C4' energy: -152.178 flat angles C4'-P-C4' energy: -146.189 flat angles P-C4'-P energy: -86.388 tors. eta vs tors. theta energy: -74.490 Dist. restrs. and SS energy: 46.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -1092.414736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.414736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.031075 (E_RNA) where: Base-Base interactions energy: -558.294 where: short stacking energy: -329.395 Base-Backbone interact. energy: 3.917 local terms energy: -579.653963 where: bonds (distance) C4'-P energy: -154.197 bonds (distance) P-C4' energy: -152.085 flat angles C4'-P-C4' energy: -142.480 flat angles P-C4'-P energy: -68.804 tors. eta vs tors. theta energy: -62.088 Dist. restrs. and SS energy: 41.616 (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: 2 Temperature: 1.250000 Total energy: -870.652492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.652492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.468996 (E_RNA) where: Base-Base interactions energy: -419.353 where: short stacking energy: -294.289 Base-Backbone interact. energy: 2.276 local terms energy: -506.391738 where: bonds (distance) C4'-P energy: -123.700 bonds (distance) P-C4' energy: -137.083 flat angles C4'-P-C4' energy: -129.335 flat angles P-C4'-P energy: -74.415 tors. eta vs tors. theta energy: -41.859 Dist. restrs. and SS energy: 52.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -911.684150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.684150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.938964 (E_RNA) where: Base-Base interactions energy: -486.330 where: short stacking energy: -301.947 Base-Backbone interact. energy: -0.655 local terms energy: -465.953621 where: bonds (distance) C4'-P energy: -121.268 bonds (distance) P-C4' energy: -142.491 flat angles C4'-P-C4' energy: -123.439 flat angles P-C4'-P energy: -45.350 tors. eta vs tors. theta energy: -33.406 Dist. restrs. and SS energy: 41.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -800.811892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.811892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.535049 (E_RNA) where: Base-Base interactions energy: -392.996 where: short stacking energy: -260.950 Base-Backbone interact. energy: 4.139 local terms energy: -441.679023 where: bonds (distance) C4'-P energy: -138.800 bonds (distance) P-C4' energy: -150.725 flat angles C4'-P-C4' energy: -98.252 flat angles P-C4'-P energy: -39.213 tors. eta vs tors. theta energy: -14.689 Dist. restrs. and SS energy: 29.723 (S_DIST_RNA) chem. 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: -1547.829391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.829391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.805652 (E_RNA) where: Base-Base interactions energy: -839.979 where: short stacking energy: -556.993 Base-Backbone interact. energy: -0.496 local terms energy: -714.330410 where: bonds (distance) C4'-P energy: -158.142 bonds (distance) P-C4' energy: -163.872 flat angles C4'-P-C4' energy: -176.407 flat angles P-C4'-P energy: -99.329 tors. eta vs tors. theta energy: -116.581 Dist. restrs. and SS energy: 6.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -1535.357608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.357608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.022027 (E_RNA) where: Base-Base interactions energy: -850.743 where: short stacking energy: -541.104 Base-Backbone interact. energy: -0.462 local terms energy: -700.816242 where: bonds (distance) C4'-P energy: -155.144 bonds (distance) P-C4' energy: -165.559 flat angles C4'-P-C4' energy: -160.795 flat angles P-C4'-P energy: -97.896 tors. eta vs tors. theta energy: -121.423 Dist. restrs. and SS energy: 16.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -1477.231359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.231359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.602703 (E_RNA) where: Base-Base interactions energy: -758.578 where: short stacking energy: -534.612 Base-Backbone interact. energy: -1.110 local terms energy: -737.915405 where: bonds (distance) C4'-P energy: -163.999 bonds (distance) P-C4' energy: -158.504 flat angles C4'-P-C4' energy: -171.351 flat angles P-C4'-P energy: -118.550 tors. eta vs tors. theta energy: -125.512 Dist. restrs. and SS energy: 20.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -1478.375228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.375228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.625927 (E_RNA) where: Base-Base interactions energy: -847.337 where: short stacking energy: -513.094 Base-Backbone interact. energy: -2.361 local terms energy: -631.927817 where: bonds (distance) C4'-P energy: -143.649 bonds (distance) P-C4' energy: -156.570 flat angles C4'-P-C4' energy: -152.534 flat angles P-C4'-P energy: -85.241 tors. eta vs tors. theta energy: -93.934 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -1332.239486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.239486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.796415 (E_RNA) where: Base-Base interactions energy: -712.123 where: short stacking energy: -449.381 Base-Backbone interact. energy: 0.804 local terms energy: -630.477761 where: bonds (distance) C4'-P energy: -148.825 bonds (distance) P-C4' energy: -145.625 flat angles C4'-P-C4' energy: -143.819 flat angles P-C4'-P energy: -92.470 tors. eta vs tors. theta energy: -99.738 Dist. restrs. and SS energy: 9.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -1367.328537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.328537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.716069 (E_RNA) where: Base-Base interactions energy: -769.870 where: short stacking energy: -444.150 Base-Backbone interact. energy: 2.422 local terms energy: -609.268091 where: bonds (distance) C4'-P energy: -135.198 bonds (distance) P-C4' energy: -153.150 flat angles C4'-P-C4' energy: -137.002 flat angles P-C4'-P energy: -83.066 tors. eta vs tors. theta energy: -100.852 Dist. restrs. and SS energy: 9.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -1300.437546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.437546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.076436 (E_RNA) where: Base-Base interactions energy: -697.024 where: short stacking energy: -412.465 Base-Backbone interact. energy: -0.208 local terms energy: -612.844683 where: bonds (distance) C4'-P energy: -151.246 bonds (distance) P-C4' energy: -152.614 flat angles C4'-P-C4' energy: -140.466 flat angles P-C4'-P energy: -79.089 tors. eta vs tors. theta energy: -89.430 Dist. restrs. and SS energy: 9.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -1138.094558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.094558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.087300 (E_RNA) where: Base-Base interactions energy: -596.988 where: short stacking energy: -359.725 Base-Backbone interact. energy: -1.492 local terms energy: -554.606499 where: bonds (distance) C4'-P energy: -142.682 bonds (distance) P-C4' energy: -145.260 flat angles C4'-P-C4' energy: -141.351 flat angles P-C4'-P energy: -68.429 tors. eta vs tors. theta energy: -56.884 Dist. restrs. and SS energy: 14.993 (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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -981.621695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.621695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.625203 (E_RNA) where: Base-Base interactions energy: -500.579 where: short stacking energy: -283.348 Base-Backbone interact. energy: -0.874 local terms energy: -501.171486 where: bonds (distance) C4'-P energy: -143.506 bonds (distance) P-C4' energy: -142.667 flat angles C4'-P-C4' energy: -116.532 flat angles P-C4'-P energy: -71.520 tors. eta vs tors. theta energy: -26.946 Dist. restrs. and SS energy: 21.004 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -941.970828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.970828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.061662 (E_RNA) where: Base-Base interactions energy: -492.296 where: short stacking energy: -287.053 Base-Backbone interact. energy: 9.517 local terms energy: -482.283076 where: bonds (distance) C4'-P energy: -138.957 bonds (distance) P-C4' energy: -138.953 flat angles C4'-P-C4' energy: -113.196 flat angles P-C4'-P energy: -55.917 tors. eta vs tors. theta energy: -35.260 Dist. restrs. and SS energy: 23.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1692.975018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.975018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.181824 (E_RNA) where: Base-Base interactions energy: -930.431 where: short stacking energy: -621.201 Base-Backbone interact. energy: 2.163 local terms energy: -770.913126 where: bonds (distance) C4'-P energy: -162.241 bonds (distance) P-C4' energy: -163.268 flat angles C4'-P-C4' energy: -175.617 flat angles P-C4'-P energy: -115.927 tors. eta vs tors. theta energy: -153.860 Dist. restrs. and SS energy: 6.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -1604.905307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.905307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.915716 (E_RNA) where: Base-Base interactions energy: -879.941 where: short stacking energy: -567.959 Base-Backbone interact. energy: 0.294 local terms energy: -736.268655 where: bonds (distance) C4'-P energy: -166.456 bonds (distance) P-C4' energy: -156.790 flat angles C4'-P-C4' energy: -168.561 flat angles P-C4'-P energy: -109.906 tors. eta vs tors. theta energy: -134.556 Dist. restrs. and SS energy: 11.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -1724.105764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.105764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.024400 (E_RNA) where: Base-Base interactions energy: -1009.393 where: short stacking energy: -624.008 Base-Backbone interact. energy: -0.723 local terms energy: -715.907980 where: bonds (distance) C4'-P energy: -163.982 bonds (distance) P-C4' energy: -156.914 flat angles C4'-P-C4' energy: -156.837 flat angles P-C4'-P energy: -96.925 tors. eta vs tors. theta energy: -141.250 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -1405.188598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.188598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.183504 (E_RNA) where: Base-Base interactions energy: -753.190 where: short stacking energy: -510.259 Base-Backbone interact. energy: 1.990 local terms energy: -675.983358 where: bonds (distance) C4'-P energy: -144.681 bonds (distance) P-C4' energy: -158.169 flat angles C4'-P-C4' energy: -153.574 flat angles P-C4'-P energy: -104.862 tors. eta vs tors. theta energy: -114.698 Dist. restrs. and SS energy: 21.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -1504.405151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.405151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.911997 (E_RNA) where: Base-Base interactions energy: -864.720 where: short stacking energy: -494.775 Base-Backbone interact. energy: -1.055 local terms energy: -642.136850 where: bonds (distance) C4'-P energy: -151.362 bonds (distance) P-C4' energy: -133.900 flat angles C4'-P-C4' energy: -159.220 flat angles P-C4'-P energy: -89.188 tors. eta vs tors. theta energy: -108.466 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -1359.188734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.188734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.785313 (E_RNA) where: Base-Base interactions energy: -772.719 where: short stacking energy: -445.945 Base-Backbone interact. energy: -1.914 local terms energy: -597.152059 where: bonds (distance) C4'-P energy: -149.268 bonds (distance) P-C4' energy: -147.910 flat angles C4'-P-C4' energy: -132.962 flat angles P-C4'-P energy: -81.490 tors. eta vs tors. theta energy: -85.523 Dist. restrs. and SS energy: 12.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -1342.224926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.224926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.185201 (E_RNA) where: Base-Base interactions energy: -742.203 where: short stacking energy: -423.448 Base-Backbone interact. energy: -0.797 local terms energy: -602.185022 where: bonds (distance) C4'-P energy: -132.296 bonds (distance) P-C4' energy: -146.274 flat angles C4'-P-C4' energy: -136.970 flat angles P-C4'-P energy: -87.607 tors. eta vs tors. theta energy: -99.038 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -1213.052209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.052209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.929436 (E_RNA) where: Base-Base interactions energy: -685.398 where: short stacking energy: -365.537 Base-Backbone interact. energy: 2.074 local terms energy: -538.605771 where: bonds (distance) C4'-P energy: -139.238 bonds (distance) P-C4' energy: -139.697 flat angles C4'-P-C4' energy: -125.194 flat angles P-C4'-P energy: -69.555 tors. eta vs tors. theta energy: -64.922 Dist. restrs. and SS energy: 8.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -1038.814834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.814834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.198639 (E_RNA) where: Base-Base interactions energy: -551.829 where: short stacking energy: -316.729 Base-Backbone interact. energy: -1.313 local terms energy: -505.056396 where: bonds (distance) C4'-P energy: -139.808 bonds (distance) P-C4' energy: -145.493 flat angles C4'-P-C4' energy: -133.913 flat angles P-C4'-P energy: -71.891 tors. eta vs tors. theta energy: -13.952 Dist. restrs. and SS energy: 19.384 (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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -915.062235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.062235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.657181 (E_RNA) where: Base-Base interactions energy: -479.201 where: short stacking energy: -271.318 Base-Backbone interact. energy: -2.461 local terms energy: -457.995043 where: bonds (distance) C4'-P energy: -108.842 bonds (distance) P-C4' energy: -146.228 flat angles C4'-P-C4' energy: -125.495 flat angles P-C4'-P energy: -66.626 tors. eta vs tors. theta energy: -10.805 Dist. restrs. and SS energy: 24.595 (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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1730.239752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.239752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.317936 (E_RNA) where: Base-Base interactions energy: -943.117 where: short stacking energy: -605.199 Base-Backbone interact. energy: -0.320 local terms energy: -793.881424 where: bonds (distance) C4'-P energy: -175.090 bonds (distance) P-C4' energy: -176.266 flat angles C4'-P-C4' energy: -179.489 flat angles P-C4'-P energy: -114.307 tors. eta vs tors. theta energy: -148.729 Dist. restrs. and SS energy: 7.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1866.111097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.111097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.829683 (E_RNA) where: Base-Base interactions energy: -1091.007 where: short stacking energy: -683.242 Base-Backbone interact. energy: -0.876 local terms energy: -776.947007 where: bonds (distance) C4'-P energy: -152.263 bonds (distance) P-C4' energy: -155.698 flat angles C4'-P-C4' energy: -190.959 flat angles P-C4'-P energy: -102.525 tors. eta vs tors. theta energy: -175.502 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -1654.036031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.036031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.049554 (E_RNA) where: Base-Base interactions energy: -942.593 where: short stacking energy: -588.426 Base-Backbone interact. energy: -2.755 local terms energy: -722.701589 where: bonds (distance) C4'-P energy: -151.746 bonds (distance) P-C4' energy: -163.552 flat angles C4'-P-C4' energy: -163.936 flat angles P-C4'-P energy: -100.439 tors. eta vs tors. theta energy: -143.029 Dist. restrs. and SS energy: 14.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1679.979258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.979258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.368607 (E_RNA) where: Base-Base interactions energy: -976.900 where: short stacking energy: -556.690 Base-Backbone interact. energy: -1.352 local terms energy: -710.116330 where: bonds (distance) C4'-P energy: -148.648 bonds (distance) P-C4' energy: -159.864 flat angles C4'-P-C4' energy: -171.401 flat angles P-C4'-P energy: -85.592 tors. eta vs tors. theta energy: -144.612 Dist. restrs. and SS energy: 8.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -1459.643471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.643471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.452520 (E_RNA) where: Base-Base interactions energy: -818.588 where: short stacking energy: -463.834 Base-Backbone interact. energy: 0.266 local terms energy: -643.131023 where: bonds (distance) C4'-P energy: -143.929 bonds (distance) P-C4' energy: -150.988 flat angles C4'-P-C4' energy: -140.706 flat angles P-C4'-P energy: -92.173 tors. eta vs tors. theta energy: -115.336 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -1510.941901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.941901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.769726 (E_RNA) where: Base-Base interactions energy: -864.303 where: short stacking energy: -497.877 Base-Backbone interact. energy: -1.213 local terms energy: -651.254090 where: bonds (distance) C4'-P energy: -149.151 bonds (distance) P-C4' energy: -162.610 flat angles C4'-P-C4' energy: -147.691 flat angles P-C4'-P energy: -92.343 tors. eta vs tors. theta energy: -99.459 Dist. restrs. and SS energy: 5.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -1345.719555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.719555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.257100 (E_RNA) where: Base-Base interactions energy: -769.993 where: short stacking energy: -409.059 Base-Backbone interact. energy: -1.740 local terms energy: -587.523659 where: bonds (distance) C4'-P energy: -136.000 bonds (distance) P-C4' energy: -164.616 flat angles C4'-P-C4' energy: -153.432 flat angles P-C4'-P energy: -74.429 tors. eta vs tors. theta energy: -59.047 Dist. restrs. and SS energy: 13.538 (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: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -1222.109794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.109794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.580214 (E_RNA) where: Base-Base interactions energy: -668.420 where: short stacking energy: -392.934 Base-Backbone interact. energy: -0.992 local terms energy: -562.167713 where: bonds (distance) C4'-P energy: -118.189 bonds (distance) P-C4' energy: -160.760 flat angles C4'-P-C4' energy: -146.494 flat angles P-C4'-P energy: -76.560 tors. eta vs tors. theta energy: -60.165 Dist. restrs. and SS energy: 9.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -1156.203258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.203258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.235744 (E_RNA) where: Base-Base interactions energy: -656.698 where: short stacking energy: -348.809 Base-Backbone interact. energy: -2.852 local terms energy: -504.685416 where: bonds (distance) C4'-P energy: -133.365 bonds (distance) P-C4' energy: -134.202 flat angles C4'-P-C4' energy: -133.702 flat angles P-C4'-P energy: -65.212 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 8.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -920.857806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.857806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.484526 (E_RNA) where: Base-Base interactions energy: -500.499 where: short stacking energy: -308.224 Base-Backbone interact. energy: 2.997 local terms energy: -448.982482 where: bonds (distance) C4'-P energy: -94.290 bonds (distance) P-C4' energy: -143.176 flat angles C4'-P-C4' energy: -89.581 flat angles P-C4'-P energy: -81.504 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 25.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1981.124043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.124043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.621120 (E_RNA) where: Base-Base interactions energy: -1154.275 where: short stacking energy: -702.916 Base-Backbone interact. energy: -1.812 local terms energy: -827.534746 where: bonds (distance) C4'-P energy: -165.727 bonds (distance) P-C4' energy: -190.357 flat angles C4'-P-C4' energy: -170.638 flat angles P-C4'-P energy: -113.135 tors. eta vs tors. theta energy: -187.677 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -1675.790863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.790863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.164992 (E_RNA) where: Base-Base interactions energy: -950.948 where: short stacking energy: -601.042 Base-Backbone interact. energy: -1.702 local terms energy: -728.515695 where: bonds (distance) C4'-P energy: -164.638 bonds (distance) P-C4' energy: -179.268 flat angles C4'-P-C4' energy: -159.768 flat angles P-C4'-P energy: -89.119 tors. eta vs tors. theta energy: -135.723 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1798.319249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.319249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.514152 (E_RNA) where: Base-Base interactions energy: -1006.154 where: short stacking energy: -594.216 Base-Backbone interact. energy: -1.741 local terms energy: -793.618768 where: bonds (distance) C4'-P energy: -176.812 bonds (distance) P-C4' energy: -166.139 flat angles C4'-P-C4' energy: -176.909 flat angles P-C4'-P energy: -114.102 tors. eta vs tors. theta energy: -159.657 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -1610.935829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.935829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.999956 (E_RNA) where: Base-Base interactions energy: -921.333 where: short stacking energy: -576.758 Base-Backbone interact. energy: 0.906 local terms energy: -701.572998 where: bonds (distance) C4'-P energy: -144.555 bonds (distance) P-C4' energy: -152.224 flat angles C4'-P-C4' energy: -161.805 flat angles P-C4'-P energy: -100.456 tors. eta vs tors. theta energy: -142.532 Dist. restrs. and SS energy: 11.064 (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: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1618.421566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.421566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.070215 (E_RNA) where: Base-Base interactions energy: -946.974 where: short stacking energy: -571.994 Base-Backbone interact. energy: 6.132 local terms energy: -679.228076 where: bonds (distance) C4'-P energy: -165.041 bonds (distance) P-C4' energy: -143.910 flat angles C4'-P-C4' energy: -161.067 flat angles P-C4'-P energy: -86.526 tors. eta vs tors. theta energy: -122.684 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -1393.319189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.319189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.181248 (E_RNA) where: Base-Base interactions energy: -812.787 where: short stacking energy: -460.089 Base-Backbone interact. energy: -0.892 local terms energy: -588.502254 where: bonds (distance) C4'-P energy: -125.828 bonds (distance) P-C4' energy: -145.165 flat angles C4'-P-C4' energy: -152.381 flat angles P-C4'-P energy: -74.585 tors. eta vs tors. theta energy: -90.543 Dist. restrs. and SS energy: 8.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -1327.833716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.833716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.255975 (E_RNA) where: Base-Base interactions energy: -748.062 where: short stacking energy: -412.103 Base-Backbone interact. energy: 0.827 local terms energy: -587.021104 where: bonds (distance) C4'-P energy: -143.493 bonds (distance) P-C4' energy: -158.691 flat angles C4'-P-C4' energy: -142.260 flat angles P-C4'-P energy: -72.152 tors. eta vs tors. theta energy: -70.425 Dist. restrs. and SS energy: 6.422 (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: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -1231.999810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.999810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.134993 (E_RNA) where: Base-Base interactions energy: -711.653 where: short stacking energy: -408.349 Base-Backbone interact. energy: 1.135 local terms energy: -527.616611 where: bonds (distance) C4'-P energy: -127.591 bonds (distance) P-C4' energy: -147.030 flat angles C4'-P-C4' energy: -104.347 flat angles P-C4'-P energy: -91.063 tors. eta vs tors. theta energy: -57.586 Dist. restrs. and SS energy: 6.135 (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: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -1169.233530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.233530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.400792 (E_RNA) where: Base-Base interactions energy: -676.622 where: short stacking energy: -374.432 Base-Backbone interact. energy: -0.669 local terms energy: -499.109875 where: bonds (distance) C4'-P energy: -129.302 bonds (distance) P-C4' energy: -141.135 flat angles C4'-P-C4' energy: -113.727 flat angles P-C4'-P energy: -64.879 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 7.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -999.074555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.074555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.308993 (E_RNA) where: Base-Base interactions energy: -525.463 where: short stacking energy: -282.895 Base-Backbone interact. energy: 3.655 local terms energy: -492.501165 where: bonds (distance) C4'-P energy: -133.750 bonds (distance) P-C4' energy: -138.002 flat angles C4'-P-C4' energy: -132.879 flat angles P-C4'-P energy: -79.250 tors. eta vs tors. theta energy: -8.620 Dist. restrs. and SS energy: 15.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1969.595033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.595033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.568169 (E_RNA) where: Base-Base interactions energy: -1164.280 where: short stacking energy: -713.409 Base-Backbone interact. energy: -0.944 local terms energy: -805.344380 where: bonds (distance) C4'-P energy: -170.519 bonds (distance) P-C4' energy: -166.090 flat angles C4'-P-C4' energy: -172.791 flat angles P-C4'-P energy: -122.879 tors. eta vs tors. theta energy: -173.067 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: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1881.101339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.101339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.490887 (E_RNA) where: Base-Base interactions energy: -1107.296 where: short stacking energy: -639.683 Base-Backbone interact. energy: -0.859 local terms energy: -775.335797 where: bonds (distance) C4'-P energy: -167.806 bonds (distance) P-C4' energy: -164.641 flat angles C4'-P-C4' energy: -173.268 flat angles P-C4'-P energy: -105.507 tors. eta vs tors. theta energy: -164.114 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -1643.774870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.774870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.971479 (E_RNA) where: Base-Base interactions energy: -940.989 where: short stacking energy: -573.600 Base-Backbone interact. energy: 0.658 local terms energy: -707.640359 where: bonds (distance) C4'-P energy: -151.881 bonds (distance) P-C4' energy: -162.888 flat angles C4'-P-C4' energy: -161.243 flat angles P-C4'-P energy: -102.268 tors. eta vs tors. theta energy: -129.361 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1775.708849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.708849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.232071 (E_RNA) where: Base-Base interactions energy: -1071.056 where: short stacking energy: -608.756 Base-Backbone interact. energy: -0.477 local terms energy: -704.699082 where: bonds (distance) C4'-P energy: -159.934 bonds (distance) P-C4' energy: -151.516 flat angles C4'-P-C4' energy: -164.160 flat angles P-C4'-P energy: -92.455 tors. eta vs tors. theta energy: -136.635 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: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -1480.699084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.699084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.847224 (E_RNA) where: Base-Base interactions energy: -835.294 where: short stacking energy: -473.050 Base-Backbone interact. energy: -1.614 local terms energy: -654.938787 where: bonds (distance) C4'-P energy: -160.288 bonds (distance) P-C4' energy: -151.612 flat angles C4'-P-C4' energy: -146.227 flat angles P-C4'-P energy: -91.655 tors. eta vs tors. theta energy: -105.156 Dist. restrs. and SS energy: 11.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1394.201708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.201708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.565118 (E_RNA) where: Base-Base interactions energy: -746.520 where: short stacking energy: -431.684 Base-Backbone interact. energy: -0.419 local terms energy: -651.625930 where: bonds (distance) C4'-P energy: -140.898 bonds (distance) P-C4' energy: -170.321 flat angles C4'-P-C4' energy: -141.308 flat angles P-C4'-P energy: -116.819 tors. eta vs tors. theta energy: -82.281 Dist. restrs. and SS energy: 4.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -1335.849629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.849629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.665845 (E_RNA) where: Base-Base interactions energy: -792.073 where: short stacking energy: -430.523 Base-Backbone interact. energy: 0.388 local terms energy: -552.981662 where: bonds (distance) C4'-P energy: -124.996 bonds (distance) P-C4' energy: -145.908 flat angles C4'-P-C4' energy: -128.116 flat angles P-C4'-P energy: -78.781 tors. eta vs tors. theta energy: -75.181 Dist. restrs. and SS energy: 8.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -1271.467831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.467831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.547559 (E_RNA) where: Base-Base interactions energy: -717.304 where: short stacking energy: -401.496 Base-Backbone interact. energy: 0.625 local terms energy: -556.868711 where: bonds (distance) C4'-P energy: -122.464 bonds (distance) P-C4' energy: -148.639 flat angles C4'-P-C4' energy: -124.402 flat angles P-C4'-P energy: -89.112 tors. eta vs tors. theta energy: -72.252 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -1240.434289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.434289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.264129 (E_RNA) where: Base-Base interactions energy: -717.957 where: short stacking energy: -374.715 Base-Backbone interact. energy: 0.643 local terms energy: -524.949959 where: bonds (distance) C4'-P energy: -133.025 bonds (distance) P-C4' energy: -154.945 flat angles C4'-P-C4' energy: -129.616 flat angles P-C4'-P energy: -68.221 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 1.830 (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: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -1073.512378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.512378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.047129 (E_RNA) where: Base-Base interactions energy: -602.963 where: short stacking energy: -371.072 Base-Backbone interact. energy: 1.989 local terms energy: -481.073722 where: bonds (distance) C4'-P energy: -126.245 bonds (distance) P-C4' energy: -112.038 flat angles C4'-P-C4' energy: -133.794 flat angles P-C4'-P energy: -70.020 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 8.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -2029.925649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.925649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.165680 (E_RNA) where: Base-Base interactions energy: -1201.262 where: short stacking energy: -720.507 Base-Backbone interact. energy: -1.177 local terms energy: -828.726827 where: bonds (distance) C4'-P energy: -169.515 bonds (distance) P-C4' energy: -180.318 flat angles C4'-P-C4' energy: -164.440 flat angles P-C4'-P energy: -122.231 tors. eta vs tors. theta energy: -192.223 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: 2, replica: 6 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1967.725671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.725671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.122398 (E_RNA) where: Base-Base interactions energy: -1206.554 where: short stacking energy: -706.175 Base-Backbone interact. energy: -1.615 local terms energy: -763.953092 where: bonds (distance) C4'-P energy: -163.464 bonds (distance) P-C4' energy: -160.775 flat angles C4'-P-C4' energy: -171.584 flat angles P-C4'-P energy: -96.053 tors. eta vs tors. theta energy: -172.077 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -1845.384812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.384812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.899650 (E_RNA) where: Base-Base interactions energy: -1097.534 where: short stacking energy: -612.929 Base-Backbone interact. energy: -2.554 local terms energy: -745.811441 where: bonds (distance) C4'-P energy: -150.673 bonds (distance) P-C4' energy: -172.220 flat angles C4'-P-C4' energy: -174.379 flat angles P-C4'-P energy: -115.026 tors. eta vs tors. theta energy: -133.514 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: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -1580.600453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.600453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.963322 (E_RNA) where: Base-Base interactions energy: -905.968 where: short stacking energy: -561.678 Base-Backbone interact. energy: -3.243 local terms energy: -675.753040 where: bonds (distance) C4'-P energy: -156.310 bonds (distance) P-C4' energy: -144.309 flat angles C4'-P-C4' energy: -150.950 flat angles P-C4'-P energy: -102.927 tors. eta vs tors. theta energy: -121.256 Dist. restrs. and SS energy: 4.363 (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: 8 Temperature: 1.100000 Total energy: -1498.456126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.456126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.134018 (E_RNA) where: Base-Base interactions energy: -845.464 where: short stacking energy: -490.076 Base-Backbone interact. energy: 4.453 local terms energy: -666.123245 where: bonds (distance) C4'-P energy: -137.281 bonds (distance) P-C4' energy: -169.813 flat angles C4'-P-C4' energy: -153.278 flat angles P-C4'-P energy: -91.705 tors. eta vs tors. theta energy: -114.047 Dist. restrs. and SS energy: 8.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -1357.075563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.075563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.089045 (E_RNA) where: Base-Base interactions energy: -718.038 where: short stacking energy: -433.538 Base-Backbone interact. energy: 0.926 local terms energy: -646.976715 where: bonds (distance) C4'-P energy: -159.472 bonds (distance) P-C4' energy: -151.127 flat angles C4'-P-C4' energy: -145.509 flat angles P-C4'-P energy: -102.482 tors. eta vs tors. theta energy: -88.386 Dist. restrs. and SS energy: 7.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -1370.238684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.238684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.120585 (E_RNA) where: Base-Base interactions energy: -793.861 where: short stacking energy: -428.004 Base-Backbone interact. energy: -1.788 local terms energy: -582.471873 where: bonds (distance) C4'-P energy: -133.352 bonds (distance) P-C4' energy: -151.218 flat angles C4'-P-C4' energy: -143.556 flat angles P-C4'-P energy: -74.980 tors. eta vs tors. theta energy: -79.366 Dist. restrs. and SS energy: 7.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -1286.600330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.600330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.725103 (E_RNA) where: Base-Base interactions energy: -758.696 where: short stacking energy: -380.669 Base-Backbone interact. energy: -3.037 local terms energy: -526.991566 where: bonds (distance) C4'-P energy: -115.468 bonds (distance) P-C4' energy: -163.117 flat angles C4'-P-C4' energy: -135.785 flat angles P-C4'-P energy: -61.857 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -1239.123932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.123932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.080584 (E_RNA) where: Base-Base interactions energy: -728.895 where: short stacking energy: -404.162 Base-Backbone interact. energy: 4.930 local terms energy: -519.116316 where: bonds (distance) C4'-P energy: -126.490 bonds (distance) P-C4' energy: -139.399 flat angles C4'-P-C4' energy: -116.338 flat angles P-C4'-P energy: -81.980 tors. eta vs tors. theta energy: -54.910 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -1015.879688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.879688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.887733 (E_RNA) where: Base-Base interactions energy: -574.917 where: short stacking energy: -320.328 Base-Backbone interact. energy: 1.738 local terms energy: -454.709413 where: bonds (distance) C4'-P energy: -139.882 bonds (distance) P-C4' energy: -115.987 flat angles C4'-P-C4' energy: -118.183 flat angles P-C4'-P energy: -63.645 tors. eta vs tors. theta energy: -17.013 Dist. restrs. and SS energy: 12.008 (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: 9 Temperature: 0.900000 Total energy: -2060.083222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.083222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.810577 (E_RNA) where: Base-Base interactions energy: -1238.099 where: short stacking energy: -753.510 Base-Backbone interact. energy: -2.157 local terms energy: -821.554941 where: bonds (distance) C4'-P energy: -167.095 bonds (distance) P-C4' energy: -170.918 flat angles C4'-P-C4' energy: -180.237 flat angles P-C4'-P energy: -115.718 tors. eta vs tors. theta energy: -187.588 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1984.971243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.971243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.438861 (E_RNA) where: Base-Base interactions energy: -1218.519 where: short stacking energy: -705.970 Base-Backbone interact. energy: -1.232 local terms energy: -769.688373 where: bonds (distance) C4'-P energy: -147.442 bonds (distance) P-C4' energy: -159.713 flat angles C4'-P-C4' energy: -166.995 flat angles P-C4'-P energy: -123.446 tors. eta vs tors. theta energy: -172.092 Dist. restrs. and SS energy: 4.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1951.317384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.317384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.582975 (E_RNA) where: Base-Base interactions energy: -1165.773 where: short stacking energy: -647.414 Base-Backbone interact. energy: -0.809 local terms energy: -785.001145 where: bonds (distance) C4'-P energy: -156.121 bonds (distance) P-C4' energy: -161.150 flat angles C4'-P-C4' energy: -176.147 flat angles P-C4'-P energy: -128.635 tors. eta vs tors. theta energy: -162.948 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: 9 Temperature: 1.050000 Total energy: -1601.505353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.505353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.556731 (E_RNA) where: Base-Base interactions energy: -910.083 where: short stacking energy: -548.184 Base-Backbone interact. energy: 0.880 local terms energy: -694.353207 where: bonds (distance) C4'-P energy: -149.919 bonds (distance) P-C4' energy: -148.094 flat angles C4'-P-C4' energy: -162.756 flat angles P-C4'-P energy: -100.687 tors. eta vs tors. theta energy: -132.897 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -1537.549941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.549941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.984650 (E_RNA) where: Base-Base interactions energy: -881.071 where: short stacking energy: -487.165 Base-Backbone interact. energy: -2.698 local terms energy: -659.215465 where: bonds (distance) C4'-P energy: -139.941 bonds (distance) P-C4' energy: -162.119 flat angles C4'-P-C4' energy: -154.328 flat angles P-C4'-P energy: -98.754 tors. eta vs tors. theta energy: -104.074 Dist. restrs. and SS energy: 5.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -1573.606703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.606703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.110866 (E_RNA) where: Base-Base interactions energy: -932.469 where: short stacking energy: -517.036 Base-Backbone interact. energy: -2.293 local terms energy: -643.348894 where: bonds (distance) C4'-P energy: -136.295 bonds (distance) P-C4' energy: -149.619 flat angles C4'-P-C4' energy: -165.642 flat angles P-C4'-P energy: -85.929 tors. eta vs tors. theta energy: -105.863 Dist. restrs. and SS energy: 4.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -1359.083511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.083511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.874542 (E_RNA) where: Base-Base interactions energy: -749.331 where: short stacking energy: -416.825 Base-Backbone interact. energy: -3.017 local terms energy: -607.526151 where: bonds (distance) C4'-P energy: -148.809 bonds (distance) P-C4' energy: -155.062 flat angles C4'-P-C4' energy: -155.157 flat angles P-C4'-P energy: -83.879 tors. eta vs tors. theta energy: -64.619 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: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -1288.870462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.870462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.871938 (E_RNA) where: Base-Base interactions energy: -749.773 where: short stacking energy: -399.655 Base-Backbone interact. energy: 1.705 local terms energy: -554.804574 where: bonds (distance) C4'-P energy: -129.155 bonds (distance) P-C4' energy: -151.095 flat angles C4'-P-C4' energy: -125.249 flat angles P-C4'-P energy: -85.886 tors. eta vs tors. theta energy: -63.420 Dist. restrs. and SS energy: 14.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -1276.308651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.308651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.328659 (E_RNA) where: Base-Base interactions energy: -743.903 where: short stacking energy: -367.951 Base-Backbone interact. energy: -2.136 local terms energy: -533.289649 where: bonds (distance) C4'-P energy: -121.557 bonds (distance) P-C4' energy: -134.482 flat angles C4'-P-C4' energy: -128.247 flat angles P-C4'-P energy: -68.468 tors. eta vs tors. theta energy: -80.536 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -1012.066855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.066855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.130294 (E_RNA) where: Base-Base interactions energy: -536.835 where: short stacking energy: -274.119 Base-Backbone interact. energy: -2.005 local terms energy: -486.290033 where: bonds (distance) C4'-P energy: -135.930 bonds (distance) P-C4' energy: -141.760 flat angles C4'-P-C4' energy: -120.534 flat angles P-C4'-P energy: -76.051 tors. eta vs tors. theta energy: -12.014 Dist. restrs. and SS energy: 13.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -2089.717489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.717489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.513579 (E_RNA) where: Base-Base interactions energy: -1257.370 where: short stacking energy: -734.419 Base-Backbone interact. energy: -1.770 local terms energy: -835.373670 where: bonds (distance) C4'-P energy: -163.536 bonds (distance) P-C4' energy: -160.734 flat angles C4'-P-C4' energy: -183.524 flat angles P-C4'-P energy: -117.023 tors. eta vs tors. theta energy: -210.557 Dist. restrs. and SS energy: 4.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1969.777765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.777765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.337948 (E_RNA) where: Base-Base interactions energy: -1196.711 where: short stacking energy: -708.457 Base-Backbone interact. energy: -0.728 local terms energy: -772.899227 where: bonds (distance) C4'-P energy: -145.187 bonds (distance) P-C4' energy: -153.237 flat angles C4'-P-C4' energy: -169.182 flat angles P-C4'-P energy: -115.511 tors. eta vs tors. theta energy: -189.783 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: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1945.451564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.451564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.380290 (E_RNA) where: Base-Base interactions energy: -1168.895 where: short stacking energy: -665.548 Base-Backbone interact. energy: 0.138 local terms energy: -777.623356 where: bonds (distance) C4'-P energy: -169.423 bonds (distance) P-C4' energy: -158.758 flat angles C4'-P-C4' energy: -165.783 flat angles P-C4'-P energy: -116.680 tors. eta vs tors. theta energy: -166.980 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: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1640.823408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.823408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.307223 (E_RNA) where: Base-Base interactions energy: -943.613 where: short stacking energy: -528.886 Base-Backbone interact. energy: -0.879 local terms energy: -701.814980 where: bonds (distance) C4'-P energy: -156.181 bonds (distance) P-C4' energy: -167.724 flat angles C4'-P-C4' energy: -163.446 flat angles P-C4'-P energy: -103.938 tors. eta vs tors. theta energy: -110.526 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1664.665238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.665238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.000795 (E_RNA) where: Base-Base interactions energy: -1000.211 where: short stacking energy: -538.349 Base-Backbone interact. energy: -0.223 local terms energy: -666.566325 where: bonds (distance) C4'-P energy: -148.608 bonds (distance) P-C4' energy: -138.136 flat angles C4'-P-C4' energy: -151.300 flat angles P-C4'-P energy: -107.832 tors. eta vs tors. theta energy: -120.691 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -1488.781856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.781856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.412104 (E_RNA) where: Base-Base interactions energy: -883.165 where: short stacking energy: -501.243 Base-Backbone interact. energy: -1.894 local terms energy: -610.353915 where: bonds (distance) C4'-P energy: -135.634 bonds (distance) P-C4' energy: -153.180 flat angles C4'-P-C4' energy: -134.261 flat angles P-C4'-P energy: -91.108 tors. eta vs tors. theta energy: -96.170 Dist. restrs. and SS energy: 6.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1392.168265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.168265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.880381 (E_RNA) where: Base-Base interactions energy: -804.467 where: short stacking energy: -420.325 Base-Backbone interact. energy: -2.672 local terms energy: -585.741578 where: bonds (distance) C4'-P energy: -131.891 bonds (distance) P-C4' energy: -135.589 flat angles C4'-P-C4' energy: -140.373 flat angles P-C4'-P energy: -85.405 tors. eta vs tors. theta energy: -92.482 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: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -1270.888889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.888889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.918563 (E_RNA) where: Base-Base interactions energy: -719.971 where: short stacking energy: -365.591 Base-Backbone interact. energy: 1.212 local terms energy: -557.159377 where: bonds (distance) C4'-P energy: -140.909 bonds (distance) P-C4' energy: -134.161 flat angles C4'-P-C4' energy: -144.101 flat angles P-C4'-P energy: -91.494 tors. eta vs tors. theta energy: -46.494 Dist. restrs. and SS energy: 5.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -1305.826807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.826807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.269158 (E_RNA) where: Base-Base interactions energy: -779.760 where: short stacking energy: -395.225 Base-Backbone interact. energy: 1.458 local terms energy: -532.967068 where: bonds (distance) C4'-P energy: -136.177 bonds (distance) P-C4' energy: -134.111 flat angles C4'-P-C4' energy: -133.498 flat angles P-C4'-P energy: -73.502 tors. eta vs tors. theta energy: -55.678 Dist. restrs. and SS energy: 5.442 (S_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: -1052.865837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.865837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.359473 (E_RNA) where: Base-Base interactions energy: -611.727 where: short stacking energy: -323.789 Base-Backbone interact. energy: 1.182 local terms energy: -453.814512 where: bonds (distance) C4'-P energy: -109.124 bonds (distance) P-C4' energy: -126.211 flat angles C4'-P-C4' energy: -141.996 flat angles P-C4'-P energy: -58.664 tors. eta vs tors. theta energy: -17.820 Dist. restrs. and SS energy: 11.494 (S_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: 11 Temperature: 0.900000 Total energy: -2140.336079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.336079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.020206 (E_RNA) where: Base-Base interactions energy: -1271.388 where: short stacking energy: -726.140 Base-Backbone interact. energy: -4.173 local terms energy: -867.459435 where: bonds (distance) C4'-P energy: -170.365 bonds (distance) P-C4' energy: -174.705 flat angles C4'-P-C4' energy: -189.817 flat angles P-C4'-P energy: -127.515 tors. eta vs tors. theta energy: -205.058 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: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -2022.228532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.228532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.658708 (E_RNA) where: Base-Base interactions energy: -1227.776 where: short stacking energy: -694.938 Base-Backbone interact. energy: -0.449 local terms energy: -794.434113 where: bonds (distance) C4'-P energy: -166.216 bonds (distance) P-C4' energy: -173.483 flat angles C4'-P-C4' energy: -160.079 flat angles P-C4'-P energy: -116.313 tors. eta vs tors. theta energy: -178.343 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: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1939.054651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.054651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.487786 (E_RNA) where: Base-Base interactions energy: -1169.255 where: short stacking energy: -645.283 Base-Backbone interact. energy: -2.304 local terms energy: -767.929184 where: bonds (distance) C4'-P energy: -166.814 bonds (distance) P-C4' energy: -169.155 flat angles C4'-P-C4' energy: -186.451 flat angles P-C4'-P energy: -87.223 tors. eta vs tors. theta energy: -158.286 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: 4, replica: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1794.730952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.730952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.391252 (E_RNA) where: Base-Base interactions energy: -1093.425 where: short stacking energy: -601.607 Base-Backbone interact. energy: 0.228 local terms energy: -708.194062 where: bonds (distance) C4'-P energy: -146.789 bonds (distance) P-C4' energy: -127.003 flat angles C4'-P-C4' energy: -175.503 flat angles P-C4'-P energy: -114.653 tors. eta vs tors. theta energy: -144.246 Dist. restrs. and SS energy: 6.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -1521.258907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.258907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.117029 (E_RNA) where: Base-Base interactions energy: -893.632 where: short stacking energy: -493.272 Base-Backbone interact. energy: -0.331 local terms energy: -630.154665 where: bonds (distance) C4'-P energy: -149.087 bonds (distance) P-C4' energy: -157.874 flat angles C4'-P-C4' energy: -143.566 flat angles P-C4'-P energy: -74.999 tors. eta vs tors. theta energy: -104.629 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1547.701742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.701742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.807791 (E_RNA) where: Base-Base interactions energy: -930.644 where: short stacking energy: -488.695 Base-Backbone interact. energy: -3.011 local terms energy: -620.152266 where: bonds (distance) C4'-P energy: -121.188 bonds (distance) P-C4' energy: -142.018 flat angles C4'-P-C4' energy: -157.123 flat angles P-C4'-P energy: -83.012 tors. eta vs tors. theta energy: -116.811 Dist. restrs. and SS energy: 6.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -1351.943900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.943900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.759961 (E_RNA) where: Base-Base interactions energy: -749.416 where: short stacking energy: -396.485 Base-Backbone interact. energy: 2.785 local terms energy: -606.129372 where: bonds (distance) C4'-P energy: -153.704 bonds (distance) P-C4' energy: -143.836 flat angles C4'-P-C4' energy: -137.177 flat angles P-C4'-P energy: -95.431 tors. eta vs tors. theta energy: -75.981 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: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -1473.300122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.300122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.823890 (E_RNA) where: Base-Base interactions energy: -905.262 where: short stacking energy: -470.034 Base-Backbone interact. energy: -3.192 local terms energy: -565.370410 where: bonds (distance) C4'-P energy: -129.945 bonds (distance) P-C4' energy: -143.505 flat angles C4'-P-C4' energy: -130.936 flat angles P-C4'-P energy: -83.148 tors. eta vs tors. theta energy: -77.836 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: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -1215.503124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.503124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.344539 (E_RNA) where: Base-Base interactions energy: -684.082 where: short stacking energy: -342.740 Base-Backbone interact. energy: -3.686 local terms energy: -531.577184 where: bonds (distance) C4'-P energy: -118.562 bonds (distance) P-C4' energy: -145.160 flat angles C4'-P-C4' energy: -136.314 flat angles P-C4'-P energy: -74.756 tors. eta vs tors. theta energy: -56.785 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -1097.354957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.354957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.784280 (E_RNA) where: Base-Base interactions energy: -598.109 where: short stacking energy: -319.820 Base-Backbone interact. energy: -3.921 local terms energy: -506.754196 where: bonds (distance) C4'-P energy: -118.522 bonds (distance) P-C4' energy: -137.145 flat angles C4'-P-C4' energy: -125.909 flat angles P-C4'-P energy: -88.352 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: 11.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -2095.445632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.445632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.636252 (E_RNA) where: Base-Base interactions energy: -1266.967 where: short stacking energy: -728.587 Base-Backbone interact. energy: -1.529 local terms energy: -829.139728 where: bonds (distance) C4'-P energy: -162.156 bonds (distance) P-C4' energy: -179.300 flat angles C4'-P-C4' energy: -176.425 flat angles P-C4'-P energy: -118.026 tors. eta vs tors. theta energy: -193.232 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1986.161656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.161656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.220205 (E_RNA) where: Base-Base interactions energy: -1191.325 where: short stacking energy: -684.256 Base-Backbone interact. energy: -1.949 local terms energy: -793.946414 where: bonds (distance) C4'-P energy: -154.967 bonds (distance) P-C4' energy: -169.990 flat angles C4'-P-C4' energy: -176.911 flat angles P-C4'-P energy: -120.952 tors. eta vs tors. theta energy: -171.125 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: 3, replica: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1906.084475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.084475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.465319 (E_RNA) where: Base-Base interactions energy: -1156.533 where: short stacking energy: -635.342 Base-Backbone interact. energy: -1.681 local terms energy: -748.251669 where: bonds (distance) C4'-P energy: -150.732 bonds (distance) P-C4' energy: -155.451 flat angles C4'-P-C4' energy: -180.554 flat angles P-C4'-P energy: -104.341 tors. eta vs tors. theta energy: -157.174 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: 12 Temperature: 1.050000 Total energy: -1820.773326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.773326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.614852 (E_RNA) where: Base-Base interactions energy: -1117.483 where: short stacking energy: -605.426 Base-Backbone interact. energy: 2.139 local terms energy: -710.270720 where: bonds (distance) C4'-P energy: -156.195 bonds (distance) P-C4' energy: -156.499 flat angles C4'-P-C4' energy: -171.482 flat angles P-C4'-P energy: -96.865 tors. eta vs tors. theta energy: -129.230 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1671.323353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.323353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.959452 (E_RNA) where: Base-Base interactions energy: -1014.098 where: short stacking energy: -550.916 Base-Backbone interact. energy: 2.016 local terms energy: -664.876880 where: bonds (distance) C4'-P energy: -134.741 bonds (distance) P-C4' energy: -161.081 flat angles C4'-P-C4' energy: -147.544 flat angles P-C4'-P energy: -94.649 tors. eta vs tors. theta energy: -126.861 Dist. restrs. and SS energy: 5.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1498.759614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.759614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.841137 (E_RNA) where: Base-Base interactions energy: -861.989 where: short stacking energy: -524.977 Base-Backbone interact. energy: 4.797 local terms energy: -651.648693 where: bonds (distance) C4'-P energy: -138.057 bonds (distance) P-C4' energy: -155.604 flat angles C4'-P-C4' energy: -151.507 flat angles P-C4'-P energy: -96.780 tors. eta vs tors. theta energy: -109.701 Dist. restrs. and SS energy: 10.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -1528.669832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.669832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.293011 (E_RNA) where: Base-Base interactions energy: -927.030 where: short stacking energy: -507.868 Base-Backbone interact. energy: 0.553 local terms energy: -602.815605 where: bonds (distance) C4'-P energy: -139.681 bonds (distance) P-C4' energy: -141.743 flat angles C4'-P-C4' energy: -136.619 flat angles P-C4'-P energy: -78.978 tors. eta vs tors. theta energy: -105.794 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: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -1330.595301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.595301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.995070 (E_RNA) where: Base-Base interactions energy: -769.187 where: short stacking energy: -429.176 Base-Backbone interact. energy: -3.512 local terms energy: -559.296576 where: bonds (distance) C4'-P energy: -148.458 bonds (distance) P-C4' energy: -140.950 flat angles C4'-P-C4' energy: -130.415 flat angles P-C4'-P energy: -74.756 tors. eta vs tors. theta energy: -64.717 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -1296.727360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.727360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.006692 (E_RNA) where: Base-Base interactions energy: -753.719 where: short stacking energy: -412.243 Base-Backbone interact. energy: -1.553 local terms energy: -547.734672 where: bonds (distance) C4'-P energy: -131.765 bonds (distance) P-C4' energy: -140.094 flat angles C4'-P-C4' energy: -128.163 flat angles P-C4'-P energy: -78.897 tors. eta vs tors. theta energy: -68.815 Dist. restrs. and SS energy: 6.279 (S_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: 12 Temperature: 1.350000 Total energy: -1101.840304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.840304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.712646 (E_RNA) where: Base-Base interactions energy: -599.073 where: short stacking energy: -315.004 Base-Backbone interact. energy: 1.494 local terms energy: -508.132758 where: bonds (distance) C4'-P energy: -147.073 bonds (distance) P-C4' energy: -131.795 flat angles C4'-P-C4' energy: -135.754 flat angles P-C4'-P energy: -68.770 tors. eta vs tors. theta energy: -24.740 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -2173.964828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.964828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.592683 (E_RNA) where: Base-Base interactions energy: -1325.798 where: short stacking energy: -748.362 Base-Backbone interact. energy: 0.169 local terms energy: -848.963428 where: bonds (distance) C4'-P energy: -165.718 bonds (distance) P-C4' energy: -170.092 flat angles C4'-P-C4' energy: -184.796 flat angles P-C4'-P energy: -124.042 tors. eta vs tors. theta energy: -204.316 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: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -2015.566321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.566321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.039591 (E_RNA) where: Base-Base interactions energy: -1231.698 where: short stacking energy: -690.781 Base-Backbone interact. energy: 2.739 local terms energy: -787.080976 where: bonds (distance) C4'-P energy: -152.324 bonds (distance) P-C4' energy: -152.153 flat angles C4'-P-C4' energy: -174.639 flat angles P-C4'-P energy: -123.243 tors. eta vs tors. theta energy: -184.722 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: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1907.957576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.957576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.134760 (E_RNA) where: Base-Base interactions energy: -1156.570 where: short stacking energy: -646.636 Base-Backbone interact. energy: -5.822 local terms energy: -745.742794 where: bonds (distance) C4'-P energy: -170.652 bonds (distance) P-C4' energy: -163.673 flat angles C4'-P-C4' energy: -154.541 flat angles P-C4'-P energy: -106.833 tors. eta vs tors. theta energy: -150.045 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: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1852.052652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.052652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.447539 (E_RNA) where: Base-Base interactions energy: -1120.246 where: short stacking energy: -580.875 Base-Backbone interact. energy: -2.461 local terms energy: -729.741333 where: bonds (distance) C4'-P energy: -153.476 bonds (distance) P-C4' energy: -168.375 flat angles C4'-P-C4' energy: -158.922 flat angles P-C4'-P energy: -111.854 tors. eta vs tors. theta energy: -137.115 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: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -1706.990537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.990537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.611688 (E_RNA) where: Base-Base interactions energy: -1080.905 where: short stacking energy: -596.298 Base-Backbone interact. energy: -1.399 local terms energy: -631.307778 where: bonds (distance) C4'-P energy: -125.610 bonds (distance) P-C4' energy: -146.139 flat angles C4'-P-C4' energy: -151.994 flat angles P-C4'-P energy: -91.646 tors. eta vs tors. theta energy: -115.919 Dist. restrs. and SS energy: 6.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1677.338122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.338122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.415269 (E_RNA) where: Base-Base interactions energy: -1005.621 where: short stacking energy: -555.260 Base-Backbone interact. energy: -2.002 local terms energy: -670.792441 where: bonds (distance) C4'-P energy: -150.190 bonds (distance) P-C4' energy: -153.536 flat angles C4'-P-C4' energy: -149.073 flat angles P-C4'-P energy: -96.978 tors. eta vs tors. theta energy: -121.016 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: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1420.810899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.810899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.578926 (E_RNA) where: Base-Base interactions energy: -838.672 where: short stacking energy: -465.235 Base-Backbone interact. energy: 1.208 local terms energy: -586.114725 where: bonds (distance) C4'-P energy: -141.739 bonds (distance) P-C4' energy: -138.107 flat angles C4'-P-C4' energy: -133.613 flat angles P-C4'-P energy: -84.012 tors. eta vs tors. theta energy: -88.643 Dist. restrs. and SS energy: 2.768 (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: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -1310.399620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.399620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.447683 (E_RNA) where: Base-Base interactions energy: -764.401 where: short stacking energy: -387.512 Base-Backbone interact. energy: -1.075 local terms energy: -548.971282 where: bonds (distance) C4'-P energy: -130.221 bonds (distance) P-C4' energy: -151.743 flat angles C4'-P-C4' energy: -121.151 flat angles P-C4'-P energy: -72.043 tors. eta vs tors. theta energy: -73.814 Dist. restrs. and SS energy: 4.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -1297.355313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.355313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.406516 (E_RNA) where: Base-Base interactions energy: -759.943 where: short stacking energy: -396.006 Base-Backbone interact. energy: -2.324 local terms energy: -536.140356 where: bonds (distance) C4'-P energy: -129.258 bonds (distance) P-C4' energy: -140.852 flat angles C4'-P-C4' energy: -139.498 flat angles P-C4'-P energy: -73.377 tors. eta vs tors. theta energy: -53.155 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: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -1158.139194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.139194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.038022 (E_RNA) where: Base-Base interactions energy: -668.270 where: short stacking energy: -353.033 Base-Backbone interact. energy: 3.161 local terms energy: -502.928900 where: bonds (distance) C4'-P energy: -139.574 bonds (distance) P-C4' energy: -117.198 flat angles C4'-P-C4' energy: -133.371 flat angles P-C4'-P energy: -72.992 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: 9.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -2191.121405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.121405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.648742 (E_RNA) where: Base-Base interactions energy: -1341.146 where: short stacking energy: -757.597 Base-Backbone interact. energy: 0.769 local terms energy: -851.271876 where: bonds (distance) C4'-P energy: -164.778 bonds (distance) P-C4' energy: -170.705 flat angles C4'-P-C4' energy: -180.702 flat angles P-C4'-P energy: -136.910 tors. eta vs tors. theta energy: -198.178 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: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -2022.105367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.105367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.377672 (E_RNA) where: Base-Base interactions energy: -1232.475 where: short stacking energy: -711.868 Base-Backbone interact. energy: -2.481 local terms energy: -788.421893 where: bonds (distance) C4'-P energy: -152.122 bonds (distance) P-C4' energy: -161.903 flat angles C4'-P-C4' energy: -177.369 flat angles P-C4'-P energy: -120.572 tors. eta vs tors. theta energy: -176.457 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1922.850385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.850385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.118288 (E_RNA) where: Base-Base interactions energy: -1164.683 where: short stacking energy: -629.189 Base-Backbone interact. energy: -2.094 local terms energy: -756.341276 where: bonds (distance) C4'-P energy: -169.399 bonds (distance) P-C4' energy: -162.145 flat angles C4'-P-C4' energy: -160.227 flat angles P-C4'-P energy: -106.799 tors. eta vs tors. theta energy: -157.772 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: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1912.045820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.045820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.424526 (E_RNA) where: Base-Base interactions energy: -1141.553 where: short stacking energy: -600.253 Base-Backbone interact. energy: -0.206 local terms energy: -770.666014 where: bonds (distance) C4'-P energy: -169.509 bonds (distance) P-C4' energy: -159.428 flat angles C4'-P-C4' energy: -159.309 flat angles P-C4'-P energy: -118.836 tors. eta vs tors. theta energy: -163.584 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: 5, replica: 2 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1796.261834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.261834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.282682 (E_RNA) where: Base-Base interactions energy: -1055.978 where: short stacking energy: -577.461 Base-Backbone interact. energy: 0.027 local terms energy: -742.331320 where: bonds (distance) C4'-P energy: -155.145 bonds (distance) P-C4' energy: -146.379 flat angles C4'-P-C4' energy: -174.625 flat angles P-C4'-P energy: -109.816 tors. eta vs tors. theta energy: -156.366 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -1682.044626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.044626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.429027 (E_RNA) where: Base-Base interactions energy: -1062.025 where: short stacking energy: -555.618 Base-Backbone interact. energy: -2.992 local terms energy: -617.412214 where: bonds (distance) C4'-P energy: -137.878 bonds (distance) P-C4' energy: -121.194 flat angles C4'-P-C4' energy: -145.789 flat angles P-C4'-P energy: -97.809 tors. eta vs tors. theta energy: -114.742 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: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -1459.270267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.270267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.023203 (E_RNA) where: Base-Base interactions energy: -864.717 where: short stacking energy: -466.484 Base-Backbone interact. energy: 6.512 local terms energy: -602.817532 where: bonds (distance) C4'-P energy: -138.832 bonds (distance) P-C4' energy: -146.837 flat angles C4'-P-C4' energy: -147.512 flat angles P-C4'-P energy: -84.859 tors. eta vs tors. theta energy: -84.777 Dist. restrs. and SS energy: 1.753 (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: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -1321.331315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.331315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.563057 (E_RNA) where: Base-Base interactions energy: -789.080 where: short stacking energy: -399.908 Base-Backbone interact. energy: -2.903 local terms energy: -532.579479 where: bonds (distance) C4'-P energy: -122.132 bonds (distance) P-C4' energy: -127.522 flat angles C4'-P-C4' energy: -124.995 flat angles P-C4'-P energy: -87.064 tors. eta vs tors. theta energy: -70.867 Dist. restrs. and SS energy: 3.232 (S_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: 14 Temperature: 1.300000 Total energy: -1287.266084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.266084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.189175 (E_RNA) where: Base-Base interactions energy: -759.831 where: short stacking energy: -398.877 Base-Backbone interact. energy: 0.190 local terms energy: -528.547875 where: bonds (distance) C4'-P energy: -123.462 bonds (distance) P-C4' energy: -129.095 flat angles C4'-P-C4' energy: -135.720 flat angles P-C4'-P energy: -88.225 tors. eta vs tors. theta energy: -52.046 Dist. restrs. and SS energy: 0.923 (S_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: 14 Temperature: 1.350000 Total energy: -1144.094627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.094627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.272473 (E_RNA) where: Base-Base interactions energy: -706.804 where: short stacking energy: -330.223 Base-Backbone interact. energy: -2.564 local terms energy: -442.905075 where: bonds (distance) C4'-P energy: -104.106 bonds (distance) P-C4' energy: -132.935 flat angles C4'-P-C4' energy: -105.863 flat angles P-C4'-P energy: -69.280 tors. eta vs tors. theta energy: -30.722 Dist. restrs. and SS energy: 8.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -2200.323861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.323861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.526749 (E_RNA) where: Base-Base interactions energy: -1351.762 where: short stacking energy: -754.528 Base-Backbone interact. energy: -1.133 local terms energy: -847.631396 where: bonds (distance) C4'-P energy: -165.172 bonds (distance) P-C4' energy: -172.695 flat angles C4'-P-C4' energy: -182.520 flat angles P-C4'-P energy: -125.547 tors. eta vs tors. theta energy: -201.697 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: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -2058.899874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.899874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.447938 (E_RNA) where: Base-Base interactions energy: -1254.655 where: short stacking energy: -675.118 Base-Backbone interact. energy: -0.938 local terms energy: -803.854673 where: bonds (distance) C4'-P energy: -172.285 bonds (distance) P-C4' energy: -166.809 flat angles C4'-P-C4' energy: -176.477 flat angles P-C4'-P energy: -124.212 tors. eta vs tors. theta energy: -164.073 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: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1951.825430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.825430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.265342 (E_RNA) where: Base-Base interactions energy: -1212.764 where: short stacking energy: -630.892 Base-Backbone interact. energy: -1.107 local terms energy: -738.394619 where: bonds (distance) C4'-P energy: -147.609 bonds (distance) P-C4' energy: -158.417 flat angles C4'-P-C4' energy: -171.065 flat angles P-C4'-P energy: -114.118 tors. eta vs tors. theta energy: -147.185 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: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1917.873007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.873007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.511824 (E_RNA) where: Base-Base interactions energy: -1180.202 where: short stacking energy: -637.964 Base-Backbone interact. energy: -2.484 local terms energy: -735.825327 where: bonds (distance) C4'-P energy: -170.109 bonds (distance) P-C4' energy: -151.616 flat angles C4'-P-C4' energy: -151.006 flat angles P-C4'-P energy: -97.560 tors. eta vs tors. theta energy: -165.533 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: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1837.958767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.958767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.609056 (E_RNA) where: Base-Base interactions energy: -1092.433 where: short stacking energy: -588.455 Base-Backbone interact. energy: -3.742 local terms energy: -744.434139 where: bonds (distance) C4'-P energy: -141.830 bonds (distance) P-C4' energy: -162.019 flat angles C4'-P-C4' energy: -161.274 flat angles P-C4'-P energy: -117.659 tors. eta vs tors. theta energy: -161.652 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -1690.195537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.195537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.322523 (E_RNA) where: Base-Base interactions energy: -1023.835 where: short stacking energy: -509.911 Base-Backbone interact. energy: -3.229 local terms energy: -664.258921 where: bonds (distance) C4'-P energy: -160.711 bonds (distance) P-C4' energy: -140.876 flat angles C4'-P-C4' energy: -150.188 flat angles P-C4'-P energy: -94.871 tors. eta vs tors. theta energy: -117.613 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: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -1427.747164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.747164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.197758 (E_RNA) where: Base-Base interactions energy: -840.810 where: short stacking energy: -451.349 Base-Backbone interact. energy: 2.110 local terms energy: -590.497902 where: bonds (distance) C4'-P energy: -140.595 bonds (distance) P-C4' energy: -153.352 flat angles C4'-P-C4' energy: -124.313 flat angles P-C4'-P energy: -91.874 tors. eta vs tors. theta energy: -80.363 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1434.897221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.897221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.461278 (E_RNA) where: Base-Base interactions energy: -872.853 where: short stacking energy: -458.127 Base-Backbone interact. energy: 0.020 local terms energy: -562.628649 where: bonds (distance) C4'-P energy: -149.427 bonds (distance) P-C4' energy: -138.616 flat angles C4'-P-C4' energy: -134.787 flat angles P-C4'-P energy: -66.652 tors. eta vs tors. theta energy: -73.146 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: 9, replica: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -1323.247902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.247902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.578342 (E_RNA) where: Base-Base interactions energy: -767.475 where: short stacking energy: -417.060 Base-Backbone interact. energy: 3.161 local terms energy: -560.263948 where: bonds (distance) C4'-P energy: -128.474 bonds (distance) P-C4' energy: -152.129 flat angles C4'-P-C4' energy: -137.717 flat angles P-C4'-P energy: -71.769 tors. eta vs tors. theta energy: -70.175 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: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -1157.667058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.667058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.085165 (E_RNA) where: Base-Base interactions energy: -661.870 where: short stacking energy: -352.285 Base-Backbone interact. energy: 2.600 local terms energy: -502.815177 where: bonds (distance) C4'-P energy: -123.905 bonds (distance) P-C4' energy: -149.507 flat angles C4'-P-C4' energy: -119.346 flat angles P-C4'-P energy: -70.999 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -2211.058863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.058863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.352034 (E_RNA) where: Base-Base interactions energy: -1348.639 where: short stacking energy: -750.475 Base-Backbone interact. energy: -1.371 local terms energy: -861.341456 where: bonds (distance) C4'-P energy: -170.768 bonds (distance) P-C4' energy: -159.043 flat angles C4'-P-C4' energy: -193.879 flat angles P-C4'-P energy: -132.938 tors. eta vs tors. theta energy: -204.713 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: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -2074.719381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.719381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.892653 (E_RNA) where: Base-Base interactions energy: -1264.492 where: short stacking energy: -710.459 Base-Backbone interact. energy: -1.338 local terms energy: -809.062336 where: bonds (distance) C4'-P energy: -161.368 bonds (distance) P-C4' energy: -175.361 flat angles C4'-P-C4' energy: -170.550 flat angles P-C4'-P energy: -115.826 tors. eta vs tors. theta energy: -185.957 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: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1971.303100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.303100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.716200 (E_RNA) where: Base-Base interactions energy: -1258.402 where: short stacking energy: -646.859 Base-Backbone interact. energy: -3.550 local terms energy: -709.764121 where: bonds (distance) C4'-P energy: -151.228 bonds (distance) P-C4' energy: -151.540 flat angles C4'-P-C4' energy: -155.757 flat angles P-C4'-P energy: -104.004 tors. eta vs tors. theta energy: -147.235 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: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1957.095963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.095963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.106440 (E_RNA) where: Base-Base interactions energy: -1216.106 where: short stacking energy: -652.749 Base-Backbone interact. energy: 0.109 local terms energy: -742.109318 where: bonds (distance) C4'-P energy: -144.784 bonds (distance) P-C4' energy: -159.832 flat angles C4'-P-C4' energy: -173.587 flat angles P-C4'-P energy: -100.865 tors. eta vs tors. theta energy: -163.041 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: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1753.152124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.152124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.584788 (E_RNA) where: Base-Base interactions energy: -1063.172 where: short stacking energy: -575.147 Base-Backbone interact. energy: 4.301 local terms energy: -694.713851 where: bonds (distance) C4'-P energy: -136.029 bonds (distance) P-C4' energy: -173.112 flat angles C4'-P-C4' energy: -150.370 flat angles P-C4'-P energy: -102.625 tors. eta vs tors. theta energy: -132.578 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: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -1710.181192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.181192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.668442 (E_RNA) where: Base-Base interactions energy: -1031.113 where: short stacking energy: -551.855 Base-Backbone interact. energy: -2.458 local terms energy: -679.097308 where: bonds (distance) C4'-P energy: -161.580 bonds (distance) P-C4' energy: -150.122 flat angles C4'-P-C4' energy: -150.503 flat angles P-C4'-P energy: -86.967 tors. eta vs tors. theta energy: -129.926 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1600.469378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.469378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.866049 (E_RNA) where: Base-Base interactions energy: -1001.857 where: short stacking energy: -513.245 Base-Backbone interact. energy: -2.189 local terms energy: -596.819822 where: bonds (distance) C4'-P energy: -108.570 bonds (distance) P-C4' energy: -150.240 flat angles C4'-P-C4' energy: -148.295 flat angles P-C4'-P energy: -92.993 tors. eta vs tors. theta energy: -96.721 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: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -1369.150571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.150571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.341620 (E_RNA) where: Base-Base interactions energy: -790.068 where: short stacking energy: -395.826 Base-Backbone interact. energy: 0.505 local terms energy: -580.779131 where: bonds (distance) C4'-P energy: -158.938 bonds (distance) P-C4' energy: -148.625 flat angles C4'-P-C4' energy: -122.992 flat angles P-C4'-P energy: -82.896 tors. eta vs tors. theta energy: -67.327 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: 9, replica: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -1257.616879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.616879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.041260 (E_RNA) where: Base-Base interactions energy: -740.974 where: short stacking energy: -352.537 Base-Backbone interact. energy: 3.708 local terms energy: -523.775122 where: bonds (distance) C4'-P energy: -128.207 bonds (distance) P-C4' energy: -144.933 flat angles C4'-P-C4' energy: -130.954 flat angles P-C4'-P energy: -78.162 tors. eta vs tors. theta energy: -41.519 Dist. restrs. and SS energy: 3.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -1144.067807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.067807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.419671 (E_RNA) where: Base-Base interactions energy: -679.152 where: short stacking energy: -356.641 Base-Backbone interact. energy: 3.942 local terms energy: -481.209710 where: bonds (distance) C4'-P energy: -130.293 bonds (distance) P-C4' energy: -119.054 flat angles C4'-P-C4' energy: -111.452 flat angles P-C4'-P energy: -75.665 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: 12.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -2209.403372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.403372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.802966 (E_RNA) where: Base-Base interactions energy: -1341.033 where: short stacking energy: -773.981 Base-Backbone interact. energy: -1.015 local terms energy: -867.755368 where: bonds (distance) C4'-P energy: -167.618 bonds (distance) P-C4' energy: -185.364 flat angles C4'-P-C4' energy: -186.535 flat angles P-C4'-P energy: -112.397 tors. eta vs tors. theta energy: -215.842 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: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -2129.543025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.543025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.886394 (E_RNA) where: Base-Base interactions energy: -1344.432 where: short stacking energy: -694.963 Base-Backbone interact. energy: -0.796 local terms energy: -784.658446 where: bonds (distance) C4'-P energy: -152.689 bonds (distance) P-C4' energy: -159.562 flat angles C4'-P-C4' energy: -188.201 flat angles P-C4'-P energy: -116.409 tors. eta vs tors. theta energy: -167.798 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: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -2022.454781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.454781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.678574 (E_RNA) where: Base-Base interactions energy: -1243.113 where: short stacking energy: -683.951 Base-Backbone interact. energy: 2.597 local terms energy: -782.161901 where: bonds (distance) C4'-P energy: -158.995 bonds (distance) P-C4' energy: -170.727 flat angles C4'-P-C4' energy: -178.349 flat angles P-C4'-P energy: -98.938 tors. eta vs tors. theta energy: -175.153 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: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1918.374423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.374423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.069971 (E_RNA) where: Base-Base interactions energy: -1174.935 where: short stacking energy: -611.780 Base-Backbone interact. energy: 1.148 local terms energy: -745.282290 where: bonds (distance) C4'-P energy: -150.044 bonds (distance) P-C4' energy: -154.718 flat angles C4'-P-C4' energy: -179.505 flat angles P-C4'-P energy: -107.415 tors. eta vs tors. theta energy: -153.600 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: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1801.249405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.249405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.959570 (E_RNA) where: Base-Base interactions energy: -1102.157 where: short stacking energy: -589.091 Base-Backbone interact. energy: -1.771 local terms energy: -698.031808 where: bonds (distance) C4'-P energy: -148.009 bonds (distance) P-C4' energy: -143.764 flat angles C4'-P-C4' energy: -165.804 flat angles P-C4'-P energy: -102.091 tors. eta vs tors. theta energy: -138.363 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: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -1744.874666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.874666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.740707 (E_RNA) where: Base-Base interactions energy: -1061.530 where: short stacking energy: -561.784 Base-Backbone interact. energy: -0.044 local terms energy: -685.167277 where: bonds (distance) C4'-P energy: -137.936 bonds (distance) P-C4' energy: -157.764 flat angles C4'-P-C4' energy: -147.809 flat angles P-C4'-P energy: -98.342 tors. eta vs tors. theta energy: -143.317 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -1628.655599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.655599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.262277 (E_RNA) where: Base-Base interactions energy: -1008.614 where: short stacking energy: -509.493 Base-Backbone interact. energy: 4.743 local terms energy: -625.390921 where: bonds (distance) C4'-P energy: -129.420 bonds (distance) P-C4' energy: -163.322 flat angles C4'-P-C4' energy: -150.933 flat angles P-C4'-P energy: -83.530 tors. eta vs tors. theta energy: -98.185 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: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -1389.896251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.896251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.921328 (E_RNA) where: Base-Base interactions energy: -855.204 where: short stacking energy: -439.826 Base-Backbone interact. energy: 5.321 local terms energy: -542.037967 where: bonds (distance) C4'-P energy: -124.674 bonds (distance) P-C4' energy: -136.808 flat angles C4'-P-C4' energy: -125.183 flat angles P-C4'-P energy: -78.203 tors. eta vs tors. theta energy: -77.170 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: 9, replica: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -1258.735557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.735557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.779018 (E_RNA) where: Base-Base interactions energy: -719.912 where: short stacking energy: -386.413 Base-Backbone interact. energy: -1.514 local terms energy: -538.353519 where: bonds (distance) C4'-P energy: -113.543 bonds (distance) P-C4' energy: -141.946 flat angles C4'-P-C4' energy: -140.387 flat angles P-C4'-P energy: -75.213 tors. eta vs tors. theta energy: -67.265 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: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -1150.484800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.484800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.904988 (E_RNA) where: Base-Base interactions energy: -657.633 where: short stacking energy: -289.216 Base-Backbone interact. energy: 0.194 local terms energy: -502.466393 where: bonds (distance) C4'-P energy: -135.070 bonds (distance) P-C4' energy: -142.699 flat angles C4'-P-C4' energy: -120.746 flat angles P-C4'-P energy: -72.269 tors. eta vs tors. theta energy: -31.684 Dist. restrs. and SS energy: 9.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -2244.858982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.858982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.657877 (E_RNA) where: Base-Base interactions energy: -1388.920 where: short stacking energy: -783.867 Base-Backbone interact. energy: -1.018 local terms energy: -855.719206 where: bonds (distance) C4'-P energy: -161.865 bonds (distance) P-C4' energy: -178.228 flat angles C4'-P-C4' energy: -177.473 flat angles P-C4'-P energy: -131.703 tors. eta vs tors. theta energy: -206.450 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: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -2114.699929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.699929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.200384 (E_RNA) where: Base-Base interactions energy: -1331.901 where: short stacking energy: -700.449 Base-Backbone interact. energy: -3.829 local terms energy: -779.470350 where: bonds (distance) C4'-P energy: -162.096 bonds (distance) P-C4' energy: -163.893 flat angles C4'-P-C4' energy: -166.200 flat angles P-C4'-P energy: -131.073 tors. eta vs tors. theta energy: -156.209 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: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -2054.184493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.184493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.767278 (E_RNA) where: Base-Base interactions energy: -1282.699 where: short stacking energy: -693.499 Base-Backbone interact. energy: -1.181 local terms energy: -770.887656 where: bonds (distance) C4'-P energy: -162.299 bonds (distance) P-C4' energy: -161.559 flat angles C4'-P-C4' energy: -165.128 flat angles P-C4'-P energy: -118.792 tors. eta vs tors. theta energy: -163.110 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: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1883.985790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.985790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.259936 (E_RNA) where: Base-Base interactions energy: -1163.150 where: short stacking energy: -630.912 Base-Backbone interact. energy: 0.050 local terms energy: -721.159855 where: bonds (distance) C4'-P energy: -142.551 bonds (distance) P-C4' energy: -147.925 flat angles C4'-P-C4' energy: -167.572 flat angles P-C4'-P energy: -109.529 tors. eta vs tors. theta energy: -153.582 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: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1831.292073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.292073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.935079 (E_RNA) where: Base-Base interactions energy: -1149.100 where: short stacking energy: -557.613 Base-Backbone interact. energy: 0.245 local terms energy: -683.080195 where: bonds (distance) C4'-P energy: -149.378 bonds (distance) P-C4' energy: -137.161 flat angles C4'-P-C4' energy: -164.915 flat angles P-C4'-P energy: -112.151 tors. eta vs tors. theta energy: -119.476 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: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1681.916555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.916555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.267372 (E_RNA) where: Base-Base interactions energy: -1021.476 where: short stacking energy: -548.468 Base-Backbone interact. energy: -1.560 local terms energy: -661.231019 where: bonds (distance) C4'-P energy: -140.760 bonds (distance) P-C4' energy: -150.453 flat angles C4'-P-C4' energy: -158.401 flat angles P-C4'-P energy: -75.544 tors. eta vs tors. theta energy: -136.073 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -1575.809949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.809949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.267381 (E_RNA) where: Base-Base interactions energy: -986.951 where: short stacking energy: -493.360 Base-Backbone interact. energy: -3.320 local terms energy: -585.996534 where: bonds (distance) C4'-P energy: -126.699 bonds (distance) P-C4' energy: -134.398 flat angles C4'-P-C4' energy: -135.116 flat angles P-C4'-P energy: -88.929 tors. eta vs tors. theta energy: -100.854 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: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -1370.745018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.745018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.595548 (E_RNA) where: Base-Base interactions energy: -785.834 where: short stacking energy: -397.673 Base-Backbone interact. energy: 2.677 local terms energy: -588.438834 where: bonds (distance) C4'-P energy: -140.081 bonds (distance) P-C4' energy: -150.425 flat angles C4'-P-C4' energy: -144.615 flat angles P-C4'-P energy: -68.894 tors. eta vs tors. theta energy: -84.424 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: 18 Temperature: 1.300000 Total energy: -1253.361030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.361030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.142090 (E_RNA) where: Base-Base interactions energy: -744.815 where: short stacking energy: -403.694 Base-Backbone interact. energy: 2.153 local terms energy: -513.479782 where: bonds (distance) C4'-P energy: -121.078 bonds (distance) P-C4' energy: -131.967 flat angles C4'-P-C4' energy: -156.867 flat angles P-C4'-P energy: -46.407 tors. eta vs tors. theta energy: -57.161 Dist. restrs. and SS energy: 2.781 (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: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -1162.712501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.712501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.097515 (E_RNA) where: Base-Base interactions energy: -683.733 where: short stacking energy: -348.983 Base-Backbone interact. energy: -3.356 local terms energy: -478.008124 where: bonds (distance) C4'-P energy: -118.948 bonds (distance) P-C4' energy: -142.444 flat angles C4'-P-C4' energy: -105.476 flat angles P-C4'-P energy: -74.184 tors. eta vs tors. theta energy: -36.957 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: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -2174.957008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.957008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.146081 (E_RNA) where: Base-Base interactions energy: -1325.456 where: short stacking energy: -743.533 Base-Backbone interact. energy: 0.119 local terms energy: -849.808920 where: bonds (distance) C4'-P energy: -144.900 bonds (distance) P-C4' energy: -174.654 flat angles C4'-P-C4' energy: -184.499 flat angles P-C4'-P energy: -143.734 tors. eta vs tors. theta energy: -202.021 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: 2, replica: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -2146.764780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.764780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.112550 (E_RNA) where: Base-Base interactions energy: -1325.867 where: short stacking energy: -695.784 Base-Backbone interact. energy: -1.438 local terms energy: -819.807519 where: bonds (distance) C4'-P energy: -158.488 bonds (distance) P-C4' energy: -176.759 flat angles C4'-P-C4' energy: -191.803 flat angles P-C4'-P energy: -128.963 tors. eta vs tors. theta energy: -163.795 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: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -2102.491847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.491847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.253118 (E_RNA) where: Base-Base interactions energy: -1335.493 where: short stacking energy: -683.357 Base-Backbone interact. energy: -1.773 local terms energy: -765.987164 where: bonds (distance) C4'-P energy: -154.479 bonds (distance) P-C4' energy: -162.889 flat angles C4'-P-C4' energy: -169.389 flat angles P-C4'-P energy: -108.495 tors. eta vs tors. theta energy: -170.735 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: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1918.879993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.879993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.372881 (E_RNA) where: Base-Base interactions energy: -1178.755 where: short stacking energy: -657.922 Base-Backbone interact. energy: -2.339 local terms energy: -738.278416 where: bonds (distance) C4'-P energy: -144.924 bonds (distance) P-C4' energy: -165.074 flat angles C4'-P-C4' energy: -161.624 flat angles P-C4'-P energy: -106.398 tors. eta vs tors. theta energy: -160.258 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: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1840.930184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.930184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.481343 (E_RNA) where: Base-Base interactions energy: -1156.987 where: short stacking energy: -568.739 Base-Backbone interact. energy: 0.273 local terms energy: -684.767818 where: bonds (distance) C4'-P energy: -144.802 bonds (distance) P-C4' energy: -148.030 flat angles C4'-P-C4' energy: -153.153 flat angles P-C4'-P energy: -113.281 tors. eta vs tors. theta energy: -125.502 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: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -1705.002631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.002631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.207064 (E_RNA) where: Base-Base interactions energy: -1047.458 where: short stacking energy: -561.929 Base-Backbone interact. energy: 2.085 local terms energy: -664.834520 where: bonds (distance) C4'-P energy: -126.209 bonds (distance) P-C4' energy: -155.768 flat angles C4'-P-C4' energy: -148.631 flat angles P-C4'-P energy: -96.002 tors. eta vs tors. theta energy: -138.224 Dist. restrs. and SS energy: 5.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -1654.867075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.867075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.229994 (E_RNA) where: Base-Base interactions energy: -1031.283 where: short stacking energy: -514.127 Base-Backbone interact. energy: 0.107 local terms energy: -624.054859 where: bonds (distance) C4'-P energy: -119.071 bonds (distance) P-C4' energy: -156.776 flat angles C4'-P-C4' energy: -141.648 flat angles P-C4'-P energy: -81.888 tors. eta vs tors. theta energy: -124.672 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: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -1358.627731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.627731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.568161 (E_RNA) where: Base-Base interactions energy: -789.343 where: short stacking energy: -427.292 Base-Backbone interact. energy: 3.161 local terms energy: -573.386269 where: bonds (distance) C4'-P energy: -151.669 bonds (distance) P-C4' energy: -159.713 flat angles C4'-P-C4' energy: -131.585 flat angles P-C4'-P energy: -68.161 tors. eta vs tors. theta energy: -62.258 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: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -1301.818043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.818043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.530336 (E_RNA) where: Base-Base interactions energy: -758.398 where: short stacking energy: -385.149 Base-Backbone interact. energy: 1.344 local terms energy: -546.476232 where: bonds (distance) C4'-P energy: -147.171 bonds (distance) P-C4' energy: -126.004 flat angles C4'-P-C4' energy: -135.365 flat angles P-C4'-P energy: -74.889 tors. eta vs tors. theta energy: -63.049 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -1168.001016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.001016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.131130 (E_RNA) where: Base-Base interactions energy: -683.284 where: short stacking energy: -348.583 Base-Backbone interact. energy: -1.767 local terms energy: -486.080425 where: bonds (distance) C4'-P energy: -109.578 bonds (distance) P-C4' energy: -132.976 flat angles C4'-P-C4' energy: -126.946 flat angles P-C4'-P energy: -71.450 tors. eta vs tors. theta energy: -45.131 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -2207.865437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.865437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.324828 (E_RNA) where: Base-Base interactions energy: -1348.098 where: short stacking energy: -757.915 Base-Backbone interact. energy: 0.531 local terms energy: -860.757829 where: bonds (distance) C4'-P energy: -165.490 bonds (distance) P-C4' energy: -173.126 flat angles C4'-P-C4' energy: -183.045 flat angles P-C4'-P energy: -135.438 tors. eta vs tors. theta energy: -203.659 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: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -2117.489467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.489467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.979932 (E_RNA) where: Base-Base interactions energy: -1336.284 where: short stacking energy: -714.438 Base-Backbone interact. energy: -2.233 local terms energy: -780.462794 where: bonds (distance) C4'-P energy: -158.347 bonds (distance) P-C4' energy: -165.369 flat angles C4'-P-C4' energy: -161.590 flat angles P-C4'-P energy: -119.796 tors. eta vs tors. theta energy: -175.361 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -2147.899031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.899031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.146928 (E_RNA) where: Base-Base interactions energy: -1407.307 where: short stacking energy: -708.216 Base-Backbone interact. energy: -0.367 local terms energy: -740.473085 where: bonds (distance) C4'-P energy: -134.926 bonds (distance) P-C4' energy: -144.186 flat angles C4'-P-C4' energy: -168.353 flat angles P-C4'-P energy: -116.722 tors. eta vs tors. theta energy: -176.286 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: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1960.981229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.981229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.359836 (E_RNA) where: Base-Base interactions energy: -1213.000 where: short stacking energy: -647.252 Base-Backbone interact. energy: -3.362 local terms energy: -744.997575 where: bonds (distance) C4'-P energy: -154.628 bonds (distance) P-C4' energy: -158.402 flat angles C4'-P-C4' energy: -168.596 flat angles P-C4'-P energy: -88.657 tors. eta vs tors. theta energy: -174.715 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: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1864.826567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.826567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.407943 (E_RNA) where: Base-Base interactions energy: -1176.629 where: short stacking energy: -600.520 Base-Backbone interact. energy: -1.889 local terms energy: -686.889120 where: bonds (distance) C4'-P energy: -141.707 bonds (distance) P-C4' energy: -139.353 flat angles C4'-P-C4' energy: -156.260 flat angles P-C4'-P energy: -100.624 tors. eta vs tors. theta energy: -148.945 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: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1705.541595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.541595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.185398 (E_RNA) where: Base-Base interactions energy: -1063.500 where: short stacking energy: -545.227 Base-Backbone interact. energy: -1.783 local terms energy: -640.902362 where: bonds (distance) C4'-P energy: -125.746 bonds (distance) P-C4' energy: -151.054 flat angles C4'-P-C4' energy: -138.786 flat angles P-C4'-P energy: -108.733 tors. eta vs tors. theta energy: -116.583 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: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1639.329886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.329886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.635867 (E_RNA) where: Base-Base interactions energy: -1023.937 where: short stacking energy: -494.978 Base-Backbone interact. energy: 0.812 local terms energy: -616.510986 where: bonds (distance) C4'-P energy: -141.553 bonds (distance) P-C4' energy: -131.606 flat angles C4'-P-C4' energy: -126.542 flat angles P-C4'-P energy: -107.194 tors. eta vs tors. theta energy: -109.616 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: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1322.627757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.627757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.814945 (E_RNA) where: Base-Base interactions energy: -748.026 where: short stacking energy: -402.792 Base-Backbone interact. energy: -0.546 local terms energy: -575.243077 where: bonds (distance) C4'-P energy: -128.923 bonds (distance) P-C4' energy: -133.721 flat angles C4'-P-C4' energy: -148.500 flat angles P-C4'-P energy: -91.283 tors. eta vs tors. theta energy: -72.816 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: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -1321.554194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.554194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.694583 (E_RNA) where: Base-Base interactions energy: -812.506 where: short stacking energy: -389.711 Base-Backbone interact. energy: 1.089 local terms energy: -511.277431 where: bonds (distance) C4'-P energy: -132.571 bonds (distance) P-C4' energy: -139.108 flat angles C4'-P-C4' energy: -128.982 flat angles P-C4'-P energy: -72.933 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -1161.428373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.428373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.149822 (E_RNA) where: Base-Base interactions energy: -660.816 where: short stacking energy: -336.084 Base-Backbone interact. energy: 6.234 local terms energy: -512.567796 where: bonds (distance) C4'-P energy: -130.820 bonds (distance) P-C4' energy: -135.315 flat angles C4'-P-C4' energy: -119.839 flat angles P-C4'-P energy: -88.975 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -2254.471679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.471679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.061506 (E_RNA) where: Base-Base interactions energy: -1405.226 where: short stacking energy: -768.647 Base-Backbone interact. energy: -2.353 local terms energy: -847.483294 where: bonds (distance) C4'-P energy: -168.919 bonds (distance) P-C4' energy: -160.646 flat angles C4'-P-C4' energy: -184.957 flat angles P-C4'-P energy: -121.244 tors. eta vs tors. theta energy: -211.717 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: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -2222.138347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.138347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.472650 (E_RNA) where: Base-Base interactions energy: -1387.149 where: short stacking energy: -696.233 Base-Backbone interact. energy: -0.466 local terms energy: -834.857719 where: bonds (distance) C4'-P energy: -171.059 bonds (distance) P-C4' energy: -171.433 flat angles C4'-P-C4' energy: -185.410 flat angles P-C4'-P energy: -120.943 tors. eta vs tors. theta energy: -186.013 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: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -2047.757339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.757339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.734709 (E_RNA) where: Base-Base interactions energy: -1309.606 where: short stacking energy: -650.453 Base-Backbone interact. energy: -0.601 local terms energy: -738.527416 where: bonds (distance) C4'-P energy: -144.418 bonds (distance) P-C4' energy: -167.955 flat angles C4'-P-C4' energy: -167.362 flat angles P-C4'-P energy: -100.726 tors. eta vs tors. theta energy: -158.066 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1921.385791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.385791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.867783 (E_RNA) where: Base-Base interactions energy: -1167.796 where: short stacking energy: -619.685 Base-Backbone interact. energy: -0.185 local terms energy: -753.886644 where: bonds (distance) C4'-P energy: -152.655 bonds (distance) P-C4' energy: -152.078 flat angles C4'-P-C4' energy: -180.577 flat angles P-C4'-P energy: -109.446 tors. eta vs tors. theta energy: -159.132 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: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1811.513285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.513285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.685830 (E_RNA) where: Base-Base interactions energy: -1115.659 where: short stacking energy: -585.959 Base-Backbone interact. energy: 4.245 local terms energy: -700.272684 where: bonds (distance) C4'-P energy: -139.199 bonds (distance) P-C4' energy: -164.018 flat angles C4'-P-C4' energy: -156.628 flat angles P-C4'-P energy: -96.279 tors. eta vs tors. theta energy: -144.149 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: 6, replica: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1744.955988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.955988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.860312 (E_RNA) where: Base-Base interactions energy: -1071.598 where: short stacking energy: -577.846 Base-Backbone interact. energy: -0.264 local terms energy: -673.998298 where: bonds (distance) C4'-P energy: -134.427 bonds (distance) P-C4' energy: -144.482 flat angles C4'-P-C4' energy: -149.684 flat angles P-C4'-P energy: -111.396 tors. eta vs tors. theta energy: -134.010 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: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -1629.854702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.854702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.090622 (E_RNA) where: Base-Base interactions energy: -1007.764 where: short stacking energy: -511.171 Base-Backbone interact. energy: 1.840 local terms energy: -624.166589 where: bonds (distance) C4'-P energy: -138.886 bonds (distance) P-C4' energy: -145.553 flat angles C4'-P-C4' energy: -144.248 flat angles P-C4'-P energy: -84.986 tors. eta vs tors. theta energy: -110.494 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: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1394.243026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.243026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.942233 (E_RNA) where: Base-Base interactions energy: -834.930 where: short stacking energy: -412.848 Base-Backbone interact. energy: 0.374 local terms energy: -560.385912 where: bonds (distance) C4'-P energy: -132.614 bonds (distance) P-C4' energy: -143.836 flat angles C4'-P-C4' energy: -146.734 flat angles P-C4'-P energy: -84.813 tors. eta vs tors. theta energy: -52.388 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: 9, replica: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -1259.344544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.344544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.132457 (E_RNA) where: Base-Base interactions energy: -765.000 where: short stacking energy: -392.239 Base-Backbone interact. energy: 8.109 local terms energy: -504.241051 where: bonds (distance) C4'-P energy: -128.382 bonds (distance) P-C4' energy: -116.428 flat angles C4'-P-C4' energy: -128.175 flat angles P-C4'-P energy: -66.842 tors. eta vs tors. theta energy: -64.414 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -1178.211522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.211522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.430470 (E_RNA) where: Base-Base interactions energy: -689.281 where: short stacking energy: -349.241 Base-Backbone interact. energy: -2.118 local terms energy: -490.031766 where: bonds (distance) C4'-P energy: -112.388 bonds (distance) P-C4' energy: -137.488 flat angles C4'-P-C4' energy: -126.075 flat angles P-C4'-P energy: -79.477 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -2272.935241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.935241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.246119 (E_RNA) where: Base-Base interactions energy: -1471.389 where: short stacking energy: -784.305 Base-Backbone interact. energy: -0.930 local terms energy: -800.927351 where: bonds (distance) C4'-P energy: -147.306 bonds (distance) P-C4' energy: -181.970 flat angles C4'-P-C4' energy: -169.861 flat angles P-C4'-P energy: -117.133 tors. eta vs tors. theta energy: -184.657 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: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -2150.328496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.328496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.862995 (E_RNA) where: Base-Base interactions energy: -1317.715 where: short stacking energy: -704.378 Base-Backbone interact. energy: -2.470 local terms energy: -830.677801 where: bonds (distance) C4'-P energy: -163.846 bonds (distance) P-C4' energy: -173.325 flat angles C4'-P-C4' energy: -188.195 flat angles P-C4'-P energy: -122.199 tors. eta vs tors. theta energy: -183.112 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: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -2021.609047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.609047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.745326 (E_RNA) where: Base-Base interactions energy: -1297.019 where: short stacking energy: -681.591 Base-Backbone interact. energy: -1.420 local terms energy: -723.306212 where: bonds (distance) C4'-P energy: -158.786 bonds (distance) P-C4' energy: -153.501 flat angles C4'-P-C4' energy: -159.283 flat angles P-C4'-P energy: -91.162 tors. eta vs tors. theta energy: -160.574 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: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1911.625758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.625758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.004244 (E_RNA) where: Base-Base interactions energy: -1206.054 where: short stacking energy: -632.375 Base-Backbone interact. energy: -6.582 local terms energy: -699.367779 where: bonds (distance) C4'-P energy: -153.951 bonds (distance) P-C4' energy: -148.210 flat angles C4'-P-C4' energy: -170.491 flat angles P-C4'-P energy: -79.755 tors. eta vs tors. theta energy: -146.960 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: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1893.154909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.154909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.608495 (E_RNA) where: Base-Base interactions energy: -1185.725 where: short stacking energy: -589.624 Base-Backbone interact. energy: -0.900 local terms energy: -706.983011 where: bonds (distance) C4'-P energy: -146.284 bonds (distance) P-C4' energy: -151.236 flat angles C4'-P-C4' energy: -162.904 flat angles P-C4'-P energy: -105.099 tors. eta vs tors. theta energy: -141.461 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: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1719.045692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.045692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.323109 (E_RNA) where: Base-Base interactions energy: -1089.380 where: short stacking energy: -551.268 Base-Backbone interact. energy: 0.731 local terms energy: -632.674635 where: bonds (distance) C4'-P energy: -125.268 bonds (distance) P-C4' energy: -148.685 flat angles C4'-P-C4' energy: -145.146 flat angles P-C4'-P energy: -101.611 tors. eta vs tors. theta energy: -111.966 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1621.435706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.435706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.880437 (E_RNA) where: Base-Base interactions energy: -1009.717 where: short stacking energy: -465.943 Base-Backbone interact. energy: -2.250 local terms energy: -609.913102 where: bonds (distance) C4'-P energy: -131.338 bonds (distance) P-C4' energy: -150.273 flat angles C4'-P-C4' energy: -153.601 flat angles P-C4'-P energy: -92.488 tors. eta vs tors. theta energy: -82.213 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: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1387.232707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.232707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.109643 (E_RNA) where: Base-Base interactions energy: -803.680 where: short stacking energy: -399.093 Base-Backbone interact. energy: 1.490 local terms energy: -585.919921 where: bonds (distance) C4'-P energy: -166.538 bonds (distance) P-C4' energy: -143.074 flat angles C4'-P-C4' energy: -139.640 flat angles P-C4'-P energy: -75.159 tors. eta vs tors. theta energy: -61.509 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: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -1297.863484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.863484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.442491 (E_RNA) where: Base-Base interactions energy: -750.938 where: short stacking energy: -401.371 Base-Backbone interact. energy: 1.257 local terms energy: -548.762059 where: bonds (distance) C4'-P energy: -137.501 bonds (distance) P-C4' energy: -144.179 flat angles C4'-P-C4' energy: -120.195 flat angles P-C4'-P energy: -80.842 tors. eta vs tors. theta energy: -66.045 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: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -1172.546003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.546003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.685243 (E_RNA) where: Base-Base interactions energy: -705.669 where: short stacking energy: -341.460 Base-Backbone interact. energy: -2.004 local terms energy: -466.012680 where: bonds (distance) C4'-P energy: -103.330 bonds (distance) P-C4' energy: -131.307 flat angles C4'-P-C4' energy: -115.534 flat angles P-C4'-P energy: -69.071 tors. eta vs tors. theta energy: -46.771 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: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -2332.551394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.551394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.814040 (E_RNA) where: Base-Base interactions energy: -1496.444 where: short stacking energy: -747.901 Base-Backbone interact. energy: 0.538 local terms energy: -836.907640 where: bonds (distance) C4'-P energy: -169.435 bonds (distance) P-C4' energy: -167.845 flat angles C4'-P-C4' energy: -186.833 flat angles P-C4'-P energy: -125.038 tors. eta vs tors. theta energy: -187.757 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: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -2125.888586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.888586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.600455 (E_RNA) where: Base-Base interactions energy: -1304.885 where: short stacking energy: -676.211 Base-Backbone interact. energy: 1.347 local terms energy: -823.063137 where: bonds (distance) C4'-P energy: -154.187 bonds (distance) P-C4' energy: -166.378 flat angles C4'-P-C4' energy: -187.248 flat angles P-C4'-P energy: -130.238 tors. eta vs tors. theta energy: -185.013 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: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -2000.491759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.491759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.851685 (E_RNA) where: Base-Base interactions energy: -1224.261 where: short stacking energy: -635.816 Base-Backbone interact. energy: -4.021 local terms energy: -772.569880 where: bonds (distance) C4'-P energy: -162.317 bonds (distance) P-C4' energy: -178.879 flat angles C4'-P-C4' energy: -175.426 flat angles P-C4'-P energy: -94.576 tors. eta vs tors. theta energy: -161.372 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: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1954.104082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.104082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.833447 (E_RNA) where: Base-Base interactions energy: -1206.188 where: short stacking energy: -614.569 Base-Backbone interact. energy: 0.441 local terms energy: -749.086322 where: bonds (distance) C4'-P energy: -144.643 bonds (distance) P-C4' energy: -165.092 flat angles C4'-P-C4' energy: -166.536 flat angles P-C4'-P energy: -122.385 tors. eta vs tors. theta energy: -150.430 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: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1946.108031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.108031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.335141 (E_RNA) where: Base-Base interactions energy: -1215.823 where: short stacking energy: -631.883 Base-Backbone interact. energy: -0.054 local terms energy: -731.458203 where: bonds (distance) C4'-P energy: -144.809 bonds (distance) P-C4' energy: -158.052 flat angles C4'-P-C4' energy: -164.218 flat angles P-C4'-P energy: -115.530 tors. eta vs tors. theta energy: -148.850 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1707.011781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.011781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.424116 (E_RNA) where: Base-Base interactions energy: -1043.098 where: short stacking energy: -560.648 Base-Backbone interact. energy: 0.025 local terms energy: -668.351578 where: bonds (distance) C4'-P energy: -141.459 bonds (distance) P-C4' energy: -146.376 flat angles C4'-P-C4' energy: -146.765 flat angles P-C4'-P energy: -93.176 tors. eta vs tors. theta energy: -140.576 Dist. restrs. and SS energy: 4.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -1679.839086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.839086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.238035 (E_RNA) where: Base-Base interactions energy: -1037.662 where: short stacking energy: -508.459 Base-Backbone interact. energy: -2.366 local terms energy: -641.210005 where: bonds (distance) C4'-P energy: -142.203 bonds (distance) P-C4' energy: -135.053 flat angles C4'-P-C4' energy: -151.589 flat angles P-C4'-P energy: -110.077 tors. eta vs tors. theta energy: -102.288 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -1386.544211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.544211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.331804 (E_RNA) where: Base-Base interactions energy: -810.935 where: short stacking energy: -451.237 Base-Backbone interact. energy: -3.016 local terms energy: -574.380696 where: bonds (distance) C4'-P energy: -121.698 bonds (distance) P-C4' energy: -163.070 flat angles C4'-P-C4' energy: -156.025 flat angles P-C4'-P energy: -73.078 tors. eta vs tors. theta energy: -60.510 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -1323.932948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.932948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.549745 (E_RNA) where: Base-Base interactions energy: -773.707 where: short stacking energy: -385.796 Base-Backbone interact. energy: -2.193 local terms energy: -548.650025 where: bonds (distance) C4'-P energy: -131.381 bonds (distance) P-C4' energy: -136.321 flat angles C4'-P-C4' energy: -132.703 flat angles P-C4'-P energy: -88.418 tors. eta vs tors. theta energy: -59.826 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: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -1229.014679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.014679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.083240 (E_RNA) where: Base-Base interactions energy: -744.430 where: short stacking energy: -372.509 Base-Backbone interact. energy: 6.200 local terms energy: -493.852710 where: bonds (distance) C4'-P energy: -107.300 bonds (distance) P-C4' energy: -119.151 flat angles C4'-P-C4' energy: -137.328 flat angles P-C4'-P energy: -83.496 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 3.069 (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: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -2344.724997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.724997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.039814 (E_RNA) where: Base-Base interactions energy: -1521.615 where: short stacking energy: -782.045 Base-Backbone interact. energy: 0.055 local terms energy: -823.479647 where: bonds (distance) C4'-P energy: -169.765 bonds (distance) P-C4' energy: -172.819 flat angles C4'-P-C4' energy: -178.699 flat angles P-C4'-P energy: -96.555 tors. eta vs tors. theta energy: -205.642 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: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -2203.332134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.332134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.904037 (E_RNA) where: Base-Base interactions energy: -1358.203 where: short stacking energy: -765.342 Base-Backbone interact. energy: -1.320 local terms energy: -844.381794 where: bonds (distance) C4'-P energy: -160.340 bonds (distance) P-C4' energy: -174.664 flat angles C4'-P-C4' energy: -189.112 flat angles P-C4'-P energy: -110.238 tors. eta vs tors. theta energy: -210.027 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: 3, replica: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -2076.785410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.785410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.159653 (E_RNA) where: Base-Base interactions energy: -1280.502 where: short stacking energy: -672.621 Base-Backbone interact. energy: -5.608 local terms energy: -791.049489 where: bonds (distance) C4'-P energy: -162.943 bonds (distance) P-C4' energy: -159.712 flat angles C4'-P-C4' energy: -173.280 flat angles P-C4'-P energy: -119.729 tors. eta vs tors. theta energy: -175.385 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: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1949.249805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.249805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.862999 (E_RNA) where: Base-Base interactions energy: -1255.225 where: short stacking energy: -628.028 Base-Backbone interact. energy: -0.652 local terms energy: -693.986208 where: bonds (distance) C4'-P energy: -150.729 bonds (distance) P-C4' energy: -142.938 flat angles C4'-P-C4' energy: -163.784 flat angles P-C4'-P energy: -99.426 tors. eta vs tors. theta energy: -137.110 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: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1841.589184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.589184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.615168 (E_RNA) where: Base-Base interactions energy: -1111.675 where: short stacking energy: -576.960 Base-Backbone interact. energy: 0.633 local terms energy: -731.572684 where: bonds (distance) C4'-P energy: -155.579 bonds (distance) P-C4' energy: -164.195 flat angles C4'-P-C4' energy: -153.336 flat angles P-C4'-P energy: -99.576 tors. eta vs tors. theta energy: -158.888 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: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -1698.534145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.534145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.355506 (E_RNA) where: Base-Base interactions energy: -1036.089 where: short stacking energy: -529.764 Base-Backbone interact. energy: -4.061 local terms energy: -660.204679 where: bonds (distance) C4'-P energy: -167.735 bonds (distance) P-C4' energy: -137.457 flat angles C4'-P-C4' energy: -150.727 flat angles P-C4'-P energy: -88.570 tors. eta vs tors. theta energy: -115.716 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: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1671.625124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.625124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.720421 (E_RNA) where: Base-Base interactions energy: -1036.474 where: short stacking energy: -509.547 Base-Backbone interact. energy: 0.814 local terms energy: -637.060394 where: bonds (distance) C4'-P energy: -158.503 bonds (distance) P-C4' energy: -130.726 flat angles C4'-P-C4' energy: -155.733 flat angles P-C4'-P energy: -100.398 tors. eta vs tors. theta energy: -91.701 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -1364.805543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.805543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.284679 (E_RNA) where: Base-Base interactions energy: -801.805 where: short stacking energy: -402.902 Base-Backbone interact. energy: -2.302 local terms energy: -562.177698 where: bonds (distance) C4'-P energy: -145.955 bonds (distance) P-C4' energy: -132.210 flat angles C4'-P-C4' energy: -155.767 flat angles P-C4'-P energy: -59.749 tors. eta vs tors. theta energy: -68.497 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -1291.660805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.660805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.401301 (E_RNA) where: Base-Base interactions energy: -771.934 where: short stacking energy: -372.564 Base-Backbone interact. energy: 0.852 local terms energy: -521.319124 where: bonds (distance) C4'-P energy: -145.931 bonds (distance) P-C4' energy: -126.496 flat angles C4'-P-C4' energy: -137.830 flat angles P-C4'-P energy: -65.776 tors. eta vs tors. theta energy: -45.286 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: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -1211.196431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.196431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.817452 (E_RNA) where: Base-Base interactions energy: -710.554 where: short stacking energy: -352.909 Base-Backbone interact. energy: 5.577 local terms energy: -510.840961 where: bonds (distance) C4'-P energy: -145.769 bonds (distance) P-C4' energy: -135.540 flat angles C4'-P-C4' energy: -115.277 flat angles P-C4'-P energy: -66.195 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 4.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -2358.892047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.892047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.071868 (E_RNA) where: Base-Base interactions energy: -1487.330 where: short stacking energy: -756.502 Base-Backbone interact. energy: -0.450 local terms energy: -871.292074 where: bonds (distance) C4'-P energy: -171.197 bonds (distance) P-C4' energy: -176.873 flat angles C4'-P-C4' energy: -192.423 flat angles P-C4'-P energy: -128.940 tors. eta vs tors. theta energy: -201.858 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: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -2158.828048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.828048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.589951 (E_RNA) where: Base-Base interactions energy: -1304.592 where: short stacking energy: -712.992 Base-Backbone interact. energy: -2.412 local terms energy: -852.585483 where: bonds (distance) C4'-P energy: -162.776 bonds (distance) P-C4' energy: -179.171 flat angles C4'-P-C4' energy: -189.351 flat angles P-C4'-P energy: -115.670 tors. eta vs tors. theta energy: -205.618 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: 3, replica: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -2095.167938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.167938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.464810 (E_RNA) where: Base-Base interactions energy: -1320.387 where: short stacking energy: -693.417 Base-Backbone interact. energy: 3.239 local terms energy: -778.317165 where: bonds (distance) C4'-P energy: -153.562 bonds (distance) P-C4' energy: -176.386 flat angles C4'-P-C4' energy: -156.636 flat angles P-C4'-P energy: -106.920 tors. eta vs tors. theta energy: -184.813 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: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1922.004382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.004382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.395804 (E_RNA) where: Base-Base interactions energy: -1185.905 where: short stacking energy: -586.080 Base-Backbone interact. energy: 1.185 local terms energy: -737.676419 where: bonds (distance) C4'-P energy: -149.633 bonds (distance) P-C4' energy: -170.997 flat angles C4'-P-C4' energy: -176.373 flat angles P-C4'-P energy: -119.250 tors. eta vs tors. theta energy: -121.423 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: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1822.857912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.857912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.229292 (E_RNA) where: Base-Base interactions energy: -1130.269 where: short stacking energy: -586.793 Base-Backbone interact. energy: 7.222 local terms energy: -700.182222 where: bonds (distance) C4'-P energy: -147.368 bonds (distance) P-C4' energy: -157.619 flat angles C4'-P-C4' energy: -155.819 flat angles P-C4'-P energy: -96.276 tors. eta vs tors. theta energy: -143.100 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: 6, replica: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1750.011419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.011419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.630233 (E_RNA) where: Base-Base interactions energy: -1113.104 where: short stacking energy: -524.220 Base-Backbone interact. energy: 1.542 local terms energy: -639.068677 where: bonds (distance) C4'-P energy: -139.091 bonds (distance) P-C4' energy: -152.664 flat angles C4'-P-C4' energy: -147.471 flat angles P-C4'-P energy: -105.347 tors. eta vs tors. theta energy: -94.496 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: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1637.931209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.931209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.258053 (E_RNA) where: Base-Base interactions energy: -1014.974 where: short stacking energy: -529.689 Base-Backbone interact. energy: -2.023 local terms energy: -622.260724 where: bonds (distance) C4'-P energy: -131.896 bonds (distance) P-C4' energy: -143.220 flat angles C4'-P-C4' energy: -148.521 flat angles P-C4'-P energy: -79.638 tors. eta vs tors. theta energy: -118.985 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: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -1364.861743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.861743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.186634 (E_RNA) where: Base-Base interactions energy: -801.257 where: short stacking energy: -412.402 Base-Backbone interact. energy: 1.590 local terms energy: -565.519215 where: bonds (distance) C4'-P energy: -129.282 bonds (distance) P-C4' energy: -153.613 flat angles C4'-P-C4' energy: -145.776 flat angles P-C4'-P energy: -72.905 tors. eta vs tors. theta energy: -63.944 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: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -1336.590445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.590445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.627787 (E_RNA) where: Base-Base interactions energy: -821.252 where: short stacking energy: -393.316 Base-Backbone interact. energy: 7.881 local terms energy: -524.257215 where: bonds (distance) C4'-P energy: -121.700 bonds (distance) P-C4' energy: -158.664 flat angles C4'-P-C4' energy: -125.884 flat angles P-C4'-P energy: -59.469 tors. eta vs tors. theta energy: -58.541 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: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -1209.068590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.068590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.373474 (E_RNA) where: Base-Base interactions energy: -711.880 where: short stacking energy: -333.324 Base-Backbone interact. energy: 0.522 local terms energy: -504.015203 where: bonds (distance) C4'-P energy: -118.435 bonds (distance) P-C4' energy: -140.955 flat angles C4'-P-C4' energy: -110.451 flat angles P-C4'-P energy: -103.132 tors. eta vs tors. theta energy: -31.042 Dist. restrs. and SS energy: 6.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -2372.040763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.040763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.240709 (E_RNA) where: Base-Base interactions energy: -1523.491 where: short stacking energy: -766.918 Base-Backbone interact. energy: -2.980 local terms energy: -845.769952 where: bonds (distance) C4'-P energy: -164.645 bonds (distance) P-C4' energy: -173.487 flat angles C4'-P-C4' energy: -193.376 flat angles P-C4'-P energy: -121.132 tors. eta vs tors. theta energy: -193.129 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: 2, replica: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -2100.155678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.155678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.606519 (E_RNA) where: Base-Base interactions energy: -1315.149 where: short stacking energy: -715.104 Base-Backbone interact. energy: -2.027 local terms energy: -783.430762 where: bonds (distance) C4'-P energy: -146.532 bonds (distance) P-C4' energy: -159.062 flat angles C4'-P-C4' energy: -166.612 flat angles P-C4'-P energy: -119.151 tors. eta vs tors. theta energy: -192.073 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: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -2097.301093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.301093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.685978 (E_RNA) where: Base-Base interactions energy: -1312.047 where: short stacking energy: -676.580 Base-Backbone interact. energy: -0.322 local terms energy: -785.317511 where: bonds (distance) C4'-P energy: -155.385 bonds (distance) P-C4' energy: -167.554 flat angles C4'-P-C4' energy: -174.895 flat angles P-C4'-P energy: -120.757 tors. eta vs tors. theta energy: -166.726 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: 26 Temperature: 1.050000 Total energy: -1943.519859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.519859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.273615 (E_RNA) where: Base-Base interactions energy: -1199.349 where: short stacking energy: -616.511 Base-Backbone interact. energy: 0.247 local terms energy: -745.171884 where: bonds (distance) C4'-P energy: -165.215 bonds (distance) P-C4' energy: -164.049 flat angles C4'-P-C4' energy: -150.343 flat angles P-C4'-P energy: -108.587 tors. eta vs tors. theta energy: -156.977 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: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1882.543324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.543324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.615277 (E_RNA) where: Base-Base interactions energy: -1189.153 where: short stacking energy: -569.210 Base-Backbone interact. energy: -3.605 local terms energy: -689.857239 where: bonds (distance) C4'-P energy: -145.529 bonds (distance) P-C4' energy: -148.066 flat angles C4'-P-C4' energy: -154.007 flat angles P-C4'-P energy: -97.045 tors. eta vs tors. theta energy: -145.210 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1802.864913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.864913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.725455 (E_RNA) where: Base-Base interactions energy: -1135.704 where: short stacking energy: -534.756 Base-Backbone interact. energy: -2.857 local terms energy: -665.164198 where: bonds (distance) C4'-P energy: -123.297 bonds (distance) P-C4' energy: -160.671 flat angles C4'-P-C4' energy: -158.778 flat angles P-C4'-P energy: -111.476 tors. eta vs tors. theta energy: -110.942 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: 7, replica: 2 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -1666.876022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.876022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.549166 (E_RNA) where: Base-Base interactions energy: -1011.523 where: short stacking energy: -506.301 Base-Backbone interact. energy: -3.342 local terms energy: -656.683974 where: bonds (distance) C4'-P energy: -163.193 bonds (distance) P-C4' energy: -155.558 flat angles C4'-P-C4' energy: -154.345 flat angles P-C4'-P energy: -83.161 tors. eta vs tors. theta energy: -100.427 Dist. restrs. and SS energy: 4.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1358.091456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.091456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.255104 (E_RNA) where: Base-Base interactions energy: -786.137 where: short stacking energy: -382.424 Base-Backbone interact. energy: -3.260 local terms energy: -568.858086 where: bonds (distance) C4'-P energy: -142.802 bonds (distance) P-C4' energy: -146.700 flat angles C4'-P-C4' energy: -141.250 flat angles P-C4'-P energy: -82.389 tors. eta vs tors. theta energy: -55.716 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: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -1282.154291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.154291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.115204 (E_RNA) where: Base-Base interactions energy: -777.805 where: short stacking energy: -389.478 Base-Backbone interact. energy: 0.435 local terms energy: -509.744379 where: bonds (distance) C4'-P energy: -126.352 bonds (distance) P-C4' energy: -135.423 flat angles C4'-P-C4' energy: -118.068 flat angles P-C4'-P energy: -65.822 tors. eta vs tors. theta energy: -64.079 Dist. restrs. and SS energy: 4.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -1263.510949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.510949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.398645 (E_RNA) where: Base-Base interactions energy: -782.588 where: short stacking energy: -367.671 Base-Backbone interact. energy: 4.316 local terms energy: -486.126559 where: bonds (distance) C4'-P energy: -112.995 bonds (distance) P-C4' energy: -130.886 flat angles C4'-P-C4' energy: -141.927 flat angles P-C4'-P energy: -77.826 tors. eta vs tors. theta energy: -22.493 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: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -2408.769108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.769108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.705273 (E_RNA) where: Base-Base interactions energy: -1566.483 where: short stacking energy: -800.894 Base-Backbone interact. energy: -0.927 local terms energy: -842.294696 where: bonds (distance) C4'-P energy: -162.056 bonds (distance) P-C4' energy: -164.262 flat angles C4'-P-C4' energy: -182.311 flat angles P-C4'-P energy: -120.570 tors. eta vs tors. theta energy: -213.096 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: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -2193.950947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.950947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.907704 (E_RNA) where: Base-Base interactions energy: -1370.978 where: short stacking energy: -757.934 Base-Backbone interact. energy: 0.766 local terms energy: -824.696407 where: bonds (distance) C4'-P energy: -150.691 bonds (distance) P-C4' energy: -166.623 flat angles C4'-P-C4' energy: -184.668 flat angles P-C4'-P energy: -116.363 tors. eta vs tors. theta energy: -206.352 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: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -2071.571531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.571531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.347823 (E_RNA) where: Base-Base interactions energy: -1269.315 where: short stacking energy: -684.932 Base-Backbone interact. energy: -2.474 local terms energy: -800.559055 where: bonds (distance) C4'-P energy: -164.474 bonds (distance) P-C4' energy: -159.012 flat angles C4'-P-C4' energy: -171.208 flat angles P-C4'-P energy: -124.681 tors. eta vs tors. theta energy: -181.184 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: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1957.357923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.357923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.773568 (E_RNA) where: Base-Base interactions energy: -1208.862 where: short stacking energy: -595.951 Base-Backbone interact. energy: -2.620 local terms energy: -746.291956 where: bonds (distance) C4'-P energy: -142.963 bonds (distance) P-C4' energy: -169.687 flat angles C4'-P-C4' energy: -173.688 flat angles P-C4'-P energy: -114.111 tors. eta vs tors. theta energy: -145.844 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: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1892.829243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.829243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.528826 (E_RNA) where: Base-Base interactions energy: -1200.511 where: short stacking energy: -606.016 Base-Backbone interact. energy: -2.791 local terms energy: -690.227097 where: bonds (distance) C4'-P energy: -133.817 bonds (distance) P-C4' energy: -147.124 flat angles C4'-P-C4' energy: -174.850 flat angles P-C4'-P energy: -86.320 tors. eta vs tors. theta energy: -148.117 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: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -1778.580059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.580059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.944575 (E_RNA) where: Base-Base interactions energy: -1140.961 where: short stacking energy: -533.325 Base-Backbone interact. energy: 0.660 local terms energy: -638.643372 where: bonds (distance) C4'-P energy: -137.152 bonds (distance) P-C4' energy: -150.618 flat angles C4'-P-C4' energy: -147.438 flat angles P-C4'-P energy: -103.886 tors. eta vs tors. theta energy: -99.550 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: 7, replica: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1637.469725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.469725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.816816 (E_RNA) where: Base-Base interactions energy: -1014.727 where: short stacking energy: -516.488 Base-Backbone interact. energy: 0.451 local terms energy: -627.540773 where: bonds (distance) C4'-P energy: -136.259 bonds (distance) P-C4' energy: -166.647 flat angles C4'-P-C4' energy: -130.967 flat angles P-C4'-P energy: -85.951 tors. eta vs tors. theta energy: -107.716 Dist. restrs. and SS energy: 4.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -1350.319299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.319299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.353559 (E_RNA) where: Base-Base interactions energy: -801.701 where: short stacking energy: -421.012 Base-Backbone interact. energy: -0.485 local terms energy: -549.168108 where: bonds (distance) C4'-P energy: -123.454 bonds (distance) P-C4' energy: -144.178 flat angles C4'-P-C4' energy: -123.252 flat angles P-C4'-P energy: -103.208 tors. eta vs tors. theta energy: -55.077 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: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1279.967163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.967163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.439978 (E_RNA) where: Base-Base interactions energy: -755.148 where: short stacking energy: -388.390 Base-Backbone interact. energy: 0.762 local terms energy: -526.054483 where: bonds (distance) C4'-P energy: -119.285 bonds (distance) P-C4' energy: -146.292 flat angles C4'-P-C4' energy: -140.791 flat angles P-C4'-P energy: -72.618 tors. eta vs tors. theta energy: -47.068 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: 10, replica: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -1262.138348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.138348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.275096 (E_RNA) where: Base-Base interactions energy: -768.681 where: short stacking energy: -350.374 Base-Backbone interact. energy: 0.758 local terms energy: -497.352012 where: bonds (distance) C4'-P energy: -107.969 bonds (distance) P-C4' energy: -135.259 flat angles C4'-P-C4' energy: -142.527 flat angles P-C4'-P energy: -66.563 tors. eta vs tors. theta energy: -45.033 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -2409.936326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.936326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.412404 (E_RNA) where: Base-Base interactions energy: -1563.408 where: short stacking energy: -779.504 Base-Backbone interact. energy: -0.444 local terms energy: -846.560232 where: bonds (distance) C4'-P energy: -164.600 bonds (distance) P-C4' energy: -176.970 flat angles C4'-P-C4' energy: -181.152 flat angles P-C4'-P energy: -119.813 tors. eta vs tors. theta energy: -204.025 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: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -2262.267929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.267929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.528491 (E_RNA) where: Base-Base interactions energy: -1433.817 where: short stacking energy: -778.164 Base-Backbone interact. energy: 3.698 local terms energy: -832.409090 where: bonds (distance) C4'-P energy: -167.551 bonds (distance) P-C4' energy: -155.531 flat angles C4'-P-C4' energy: -183.847 flat angles P-C4'-P energy: -116.044 tors. eta vs tors. theta energy: -209.436 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: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -2165.289076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.289076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.864848 (E_RNA) where: Base-Base interactions energy: -1395.506 where: short stacking energy: -724.697 Base-Backbone interact. energy: 0.438 local terms energy: -770.797060 where: bonds (distance) C4'-P energy: -158.143 bonds (distance) P-C4' energy: -142.157 flat angles C4'-P-C4' energy: -167.228 flat angles P-C4'-P energy: -109.044 tors. eta vs tors. theta energy: -194.226 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: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1965.121819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.121819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.387857 (E_RNA) where: Base-Base interactions energy: -1231.853 where: short stacking energy: -605.776 Base-Backbone interact. energy: -0.726 local terms energy: -732.808512 where: bonds (distance) C4'-P energy: -142.793 bonds (distance) P-C4' energy: -160.058 flat angles C4'-P-C4' energy: -162.748 flat angles P-C4'-P energy: -118.497 tors. eta vs tors. theta energy: -148.712 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: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1908.049965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.049965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.419198 (E_RNA) where: Base-Base interactions energy: -1213.567 where: short stacking energy: -590.822 Base-Backbone interact. energy: -2.292 local terms energy: -692.560247 where: bonds (distance) C4'-P energy: -152.784 bonds (distance) P-C4' energy: -144.832 flat angles C4'-P-C4' energy: -158.506 flat angles P-C4'-P energy: -90.976 tors. eta vs tors. theta energy: -145.462 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: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1762.235401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.235401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.456281 (E_RNA) where: Base-Base interactions energy: -1134.081 where: short stacking energy: -511.889 Base-Backbone interact. energy: -0.110 local terms energy: -632.265103 where: bonds (distance) C4'-P energy: -149.604 bonds (distance) P-C4' energy: -145.977 flat angles C4'-P-C4' energy: -142.028 flat angles P-C4'-P energy: -91.424 tors. eta vs tors. theta energy: -103.232 Dist. restrs. and SS energy: 4.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1642.981669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.981669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.831879 (E_RNA) where: Base-Base interactions energy: -981.499 where: short stacking energy: -488.829 Base-Backbone interact. energy: -2.063 local terms energy: -660.269346 where: bonds (distance) C4'-P energy: -151.760 bonds (distance) P-C4' energy: -161.564 flat angles C4'-P-C4' energy: -139.846 flat angles P-C4'-P energy: -92.276 tors. eta vs tors. theta energy: -114.823 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: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -1348.261352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.261352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.673129 (E_RNA) where: Base-Base interactions energy: -791.831 where: short stacking energy: -421.814 Base-Backbone interact. energy: -1.552 local terms energy: -555.290017 where: bonds (distance) C4'-P energy: -140.645 bonds (distance) P-C4' energy: -142.746 flat angles C4'-P-C4' energy: -129.087 flat angles P-C4'-P energy: -83.957 tors. eta vs tors. theta energy: -58.854 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: 9, replica: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1376.330133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.330133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.847045 (E_RNA) where: Base-Base interactions energy: -867.612 where: short stacking energy: -451.281 Base-Backbone interact. energy: -2.417 local terms energy: -506.817440 where: bonds (distance) C4'-P energy: -98.966 bonds (distance) P-C4' energy: -131.567 flat angles C4'-P-C4' energy: -129.314 flat angles P-C4'-P energy: -65.552 tors. eta vs tors. theta energy: -81.420 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: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -1176.573122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.573122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.151900 (E_RNA) where: Base-Base interactions energy: -681.393 where: short stacking energy: -360.343 Base-Backbone interact. energy: 0.367 local terms energy: -501.126118 where: bonds (distance) C4'-P energy: -143.382 bonds (distance) P-C4' energy: -120.912 flat angles C4'-P-C4' energy: -113.755 flat angles P-C4'-P energy: -76.355 tors. eta vs tors. theta energy: -46.722 Dist. restrs. and SS energy: 5.579 (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: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -2424.418884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.418884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.768765 (E_RNA) where: Base-Base interactions energy: -1572.228 where: short stacking energy: -774.585 Base-Backbone interact. energy: -2.028 local terms energy: -850.512395 where: bonds (distance) C4'-P energy: -174.577 bonds (distance) P-C4' energy: -161.277 flat angles C4'-P-C4' energy: -188.523 flat angles P-C4'-P energy: -112.240 tors. eta vs tors. theta energy: -213.895 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: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -2249.175912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.175912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.972524 (E_RNA) where: Base-Base interactions energy: -1411.930 where: short stacking energy: -759.912 Base-Backbone interact. energy: -0.938 local terms energy: -837.105310 where: bonds (distance) C4'-P energy: -165.432 bonds (distance) P-C4' energy: -173.657 flat angles C4'-P-C4' energy: -176.857 flat angles P-C4'-P energy: -124.096 tors. eta vs tors. theta energy: -197.064 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: 3, replica: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -2136.894040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.894040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.196005 (E_RNA) where: Base-Base interactions energy: -1336.274 where: short stacking energy: -696.755 Base-Backbone interact. energy: -3.122 local terms energy: -797.800060 where: bonds (distance) C4'-P energy: -163.455 bonds (distance) P-C4' energy: -164.864 flat angles C4'-P-C4' energy: -175.634 flat angles P-C4'-P energy: -120.865 tors. eta vs tors. theta energy: -172.982 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: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -2037.636600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.636600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.182743 (E_RNA) where: Base-Base interactions energy: -1290.091 where: short stacking energy: -651.228 Base-Backbone interact. energy: -3.148 local terms energy: -744.943329 where: bonds (distance) C4'-P energy: -154.467 bonds (distance) P-C4' energy: -154.145 flat angles C4'-P-C4' energy: -165.503 flat angles P-C4'-P energy: -106.349 tors. eta vs tors. theta energy: -164.479 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: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1965.622524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.622524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.394147 (E_RNA) where: Base-Base interactions energy: -1238.888 where: short stacking energy: -630.756 Base-Backbone interact. energy: -0.705 local terms energy: -726.800514 where: bonds (distance) C4'-P energy: -152.201 bonds (distance) P-C4' energy: -154.035 flat angles C4'-P-C4' energy: -174.194 flat angles P-C4'-P energy: -103.399 tors. eta vs tors. theta energy: -142.971 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: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1778.049715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.049715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.387962 (E_RNA) where: Base-Base interactions energy: -1125.892 where: short stacking energy: -557.818 Base-Backbone interact. energy: -1.725 local terms energy: -650.771229 where: bonds (distance) C4'-P energy: -134.429 bonds (distance) P-C4' energy: -145.936 flat angles C4'-P-C4' energy: -145.073 flat angles P-C4'-P energy: -106.221 tors. eta vs tors. theta energy: -119.113 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: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -1653.899742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.899742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.733151 (E_RNA) where: Base-Base interactions energy: -1039.597 where: short stacking energy: -525.387 Base-Backbone interact. energy: 1.575 local terms energy: -616.711795 where: bonds (distance) C4'-P energy: -138.955 bonds (distance) P-C4' energy: -151.252 flat angles C4'-P-C4' energy: -144.360 flat angles P-C4'-P energy: -80.426 tors. eta vs tors. theta energy: -101.718 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: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1358.349404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.349404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.513436 (E_RNA) where: Base-Base interactions energy: -816.487 where: short stacking energy: -422.583 Base-Backbone interact. energy: -3.694 local terms energy: -539.332780 where: bonds (distance) C4'-P energy: -130.833 bonds (distance) P-C4' energy: -113.082 flat angles C4'-P-C4' energy: -160.743 flat angles P-C4'-P energy: -77.333 tors. eta vs tors. theta energy: -57.341 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: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -1303.506341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.506341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.696810 (E_RNA) where: Base-Base interactions energy: -802.788 where: short stacking energy: -396.633 Base-Backbone interact. energy: 0.166 local terms energy: -502.075023 where: bonds (distance) C4'-P energy: -126.576 bonds (distance) P-C4' energy: -141.265 flat angles C4'-P-C4' energy: -123.143 flat angles P-C4'-P energy: -72.486 tors. eta vs tors. theta energy: -38.605 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: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -1152.547685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.547685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.837461 (E_RNA) where: Base-Base interactions energy: -677.337 where: short stacking energy: -319.990 Base-Backbone interact. energy: 0.459 local terms energy: -479.959251 where: bonds (distance) C4'-P energy: -126.890 bonds (distance) P-C4' energy: -132.312 flat angles C4'-P-C4' energy: -136.809 flat angles P-C4'-P energy: -49.540 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -2467.793892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.793892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.070658 (E_RNA) where: Base-Base interactions energy: -1597.626 where: short stacking energy: -774.185 Base-Backbone interact. energy: -3.178 local terms energy: -867.266240 where: bonds (distance) C4'-P energy: -181.510 bonds (distance) P-C4' energy: -179.068 flat angles C4'-P-C4' energy: -182.006 flat angles P-C4'-P energy: -125.729 tors. eta vs tors. theta energy: -198.953 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: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -2272.684455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.684455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.981554 (E_RNA) where: Base-Base interactions energy: -1412.348 where: short stacking energy: -744.531 Base-Backbone interact. energy: -1.717 local terms energy: -858.916801 where: bonds (distance) C4'-P energy: -166.701 bonds (distance) P-C4' energy: -166.821 flat angles C4'-P-C4' energy: -192.152 flat angles P-C4'-P energy: -117.585 tors. eta vs tors. theta energy: -215.658 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: 3, replica: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -2111.042527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.042527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.476251 (E_RNA) where: Base-Base interactions energy: -1341.263 where: short stacking energy: -713.830 Base-Backbone interact. energy: 1.120 local terms energy: -771.333489 where: bonds (distance) C4'-P energy: -156.068 bonds (distance) P-C4' energy: -141.561 flat angles C4'-P-C4' energy: -179.884 flat angles P-C4'-P energy: -116.828 tors. eta vs tors. theta energy: -176.992 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: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -2122.594821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.594821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.297783 (E_RNA) where: Base-Base interactions energy: -1336.046 where: short stacking energy: -697.166 Base-Backbone interact. energy: -1.778 local terms energy: -785.473877 where: bonds (distance) C4'-P energy: -157.339 bonds (distance) P-C4' energy: -155.491 flat angles C4'-P-C4' energy: -166.524 flat angles P-C4'-P energy: -118.687 tors. eta vs tors. theta energy: -187.432 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: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1937.747540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.747540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.478379 (E_RNA) where: Base-Base interactions energy: -1236.168 where: short stacking energy: -602.595 Base-Backbone interact. energy: -1.468 local terms energy: -700.842473 where: bonds (distance) C4'-P energy: -149.332 bonds (distance) P-C4' energy: -148.093 flat angles C4'-P-C4' energy: -163.395 flat angles P-C4'-P energy: -96.695 tors. eta vs tors. theta energy: -143.327 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: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1810.860045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.860045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.546111 (E_RNA) where: Base-Base interactions energy: -1165.753 where: short stacking energy: -528.012 Base-Backbone interact. energy: -2.547 local terms energy: -643.246473 where: bonds (distance) C4'-P energy: -140.767 bonds (distance) P-C4' energy: -141.727 flat angles C4'-P-C4' energy: -161.041 flat angles P-C4'-P energy: -86.791 tors. eta vs tors. theta energy: -112.921 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: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1689.904356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.904356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.243410 (E_RNA) where: Base-Base interactions energy: -1075.514 where: short stacking energy: -559.344 Base-Backbone interact. energy: -0.782 local terms energy: -615.947583 where: bonds (distance) C4'-P energy: -129.389 bonds (distance) P-C4' energy: -125.163 flat angles C4'-P-C4' energy: -159.146 flat angles P-C4'-P energy: -91.670 tors. eta vs tors. theta energy: -110.580 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1356.801835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.801835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.476309 (E_RNA) where: Base-Base interactions energy: -779.963 where: short stacking energy: -400.154 Base-Backbone interact. energy: 1.255 local terms energy: -579.768546 where: bonds (distance) C4'-P energy: -130.385 bonds (distance) P-C4' energy: -152.154 flat angles C4'-P-C4' energy: -146.498 flat angles P-C4'-P energy: -82.327 tors. eta vs tors. theta energy: -68.405 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -1304.872375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.872375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.401095 (E_RNA) where: Base-Base interactions energy: -784.479 where: short stacking energy: -377.797 Base-Backbone interact. energy: -5.935 local terms energy: -514.987701 where: bonds (distance) C4'-P energy: -136.004 bonds (distance) P-C4' energy: -144.623 flat angles C4'-P-C4' energy: -105.692 flat angles P-C4'-P energy: -76.005 tors. eta vs tors. theta energy: -52.664 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: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -1186.879819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.879819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.304270 (E_RNA) where: Base-Base interactions energy: -715.398 where: short stacking energy: -370.331 Base-Backbone interact. energy: 3.666 local terms energy: -475.571612 where: bonds (distance) C4'-P energy: -119.545 bonds (distance) P-C4' energy: -118.592 flat angles C4'-P-C4' energy: -112.124 flat angles P-C4'-P energy: -83.904 tors. eta vs tors. theta energy: -41.405 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: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -2507.109760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.109760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.610342 (E_RNA) where: Base-Base interactions energy: -1676.886 where: short stacking energy: -791.828 Base-Backbone interact. energy: 1.253 local terms energy: -831.977132 where: bonds (distance) C4'-P energy: -158.601 bonds (distance) P-C4' energy: -160.190 flat angles C4'-P-C4' energy: -183.851 flat angles P-C4'-P energy: -114.003 tors. eta vs tors. theta energy: -215.332 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: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -2255.372254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.372254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.071359 (E_RNA) where: Base-Base interactions energy: -1449.395 where: short stacking energy: -748.478 Base-Backbone interact. energy: -6.181 local terms energy: -800.494983 where: bonds (distance) C4'-P energy: -157.972 bonds (distance) P-C4' energy: -168.477 flat angles C4'-P-C4' energy: -187.870 flat angles P-C4'-P energy: -97.167 tors. eta vs tors. theta energy: -189.010 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: 3, replica: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -2148.593445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.593445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.090905 (E_RNA) where: Base-Base interactions energy: -1344.477 where: short stacking energy: -713.239 Base-Backbone interact. energy: -3.020 local terms energy: -801.593921 where: bonds (distance) C4'-P energy: -152.582 bonds (distance) P-C4' energy: -181.099 flat angles C4'-P-C4' energy: -184.871 flat angles P-C4'-P energy: -109.433 tors. eta vs tors. theta energy: -173.609 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: 31 Temperature: 1.050000 Total energy: -2120.656875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.656875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.044848 (E_RNA) where: Base-Base interactions energy: -1370.200 where: short stacking energy: -639.369 Base-Backbone interact. energy: -1.528 local terms energy: -749.316134 where: bonds (distance) C4'-P energy: -145.816 bonds (distance) P-C4' energy: -156.866 flat angles C4'-P-C4' energy: -166.915 flat angles P-C4'-P energy: -115.734 tors. eta vs tors. theta energy: -163.986 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: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1959.352601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.352601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.799820 (E_RNA) where: Base-Base interactions energy: -1275.074 where: short stacking energy: -618.639 Base-Backbone interact. energy: -2.871 local terms energy: -681.855371 where: bonds (distance) C4'-P energy: -132.842 bonds (distance) P-C4' energy: -164.181 flat angles C4'-P-C4' energy: -155.156 flat angles P-C4'-P energy: -95.169 tors. eta vs tors. theta energy: -134.508 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: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1802.712895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.712895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.159142 (E_RNA) where: Base-Base interactions energy: -1154.417 where: short stacking energy: -550.483 Base-Backbone interact. energy: -1.282 local terms energy: -647.460294 where: bonds (distance) C4'-P energy: -155.242 bonds (distance) P-C4' energy: -137.509 flat angles C4'-P-C4' energy: -149.345 flat angles P-C4'-P energy: -79.630 tors. eta vs tors. theta energy: -125.733 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: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1642.770524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.770524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.286446 (E_RNA) where: Base-Base interactions energy: -1001.376 where: short stacking energy: -488.724 Base-Backbone interact. energy: -2.255 local terms energy: -640.655835 where: bonds (distance) C4'-P energy: -132.932 bonds (distance) P-C4' energy: -172.505 flat angles C4'-P-C4' energy: -152.484 flat angles P-C4'-P energy: -91.198 tors. eta vs tors. theta energy: -91.537 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: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -1435.605830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.605830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.030979 (E_RNA) where: Base-Base interactions energy: -873.614 where: short stacking energy: -420.959 Base-Backbone interact. energy: -1.725 local terms energy: -560.692442 where: bonds (distance) C4'-P energy: -135.976 bonds (distance) P-C4' energy: -135.485 flat angles C4'-P-C4' energy: -139.284 flat angles P-C4'-P energy: -78.567 tors. eta vs tors. theta energy: -71.381 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: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -1307.671897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.671897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.345949 (E_RNA) where: Base-Base interactions energy: -793.678 where: short stacking energy: -397.422 Base-Backbone interact. energy: -0.316 local terms energy: -514.352205 where: bonds (distance) C4'-P energy: -109.193 bonds (distance) P-C4' energy: -133.020 flat angles C4'-P-C4' energy: -121.188 flat angles P-C4'-P energy: -90.159 tors. eta vs tors. theta energy: -60.792 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: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -1211.151218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.151218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.909788 (E_RNA) where: Base-Base interactions energy: -700.638 where: short stacking energy: -359.659 Base-Backbone interact. energy: -3.067 local terms energy: -509.205167 where: bonds (distance) C4'-P energy: -138.468 bonds (distance) P-C4' energy: -118.190 flat angles C4'-P-C4' energy: -145.849 flat angles P-C4'-P energy: -70.562 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -2508.704634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.704634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.835553 (E_RNA) where: Base-Base interactions energy: -1617.030 where: short stacking energy: -791.993 Base-Backbone interact. energy: 1.524 local terms energy: -893.329712 where: bonds (distance) C4'-P energy: -181.786 bonds (distance) P-C4' energy: -168.059 flat angles C4'-P-C4' energy: -205.293 flat angles P-C4'-P energy: -128.631 tors. eta vs tors. theta energy: -209.561 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -2290.563661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.563661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.029317 (E_RNA) where: Base-Base interactions energy: -1475.369 where: short stacking energy: -736.533 Base-Backbone interact. energy: -2.671 local terms energy: -812.989147 where: bonds (distance) C4'-P energy: -146.020 bonds (distance) P-C4' energy: -157.666 flat angles C4'-P-C4' energy: -199.973 flat angles P-C4'-P energy: -118.975 tors. eta vs tors. theta energy: -190.355 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: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -2168.100273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.100273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.426531 (E_RNA) where: Base-Base interactions energy: -1403.190 where: short stacking energy: -722.326 Base-Backbone interact. energy: -3.602 local terms energy: -761.634275 where: bonds (distance) C4'-P energy: -151.671 bonds (distance) P-C4' energy: -149.235 flat angles C4'-P-C4' energy: -170.082 flat angles P-C4'-P energy: -112.456 tors. eta vs tors. theta energy: -178.191 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: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -2088.920029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.920029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.409475 (E_RNA) where: Base-Base interactions energy: -1349.370 where: short stacking energy: -670.305 Base-Backbone interact. energy: -0.818 local terms energy: -739.221221 where: bonds (distance) C4'-P energy: -124.195 bonds (distance) P-C4' energy: -170.341 flat angles C4'-P-C4' energy: -167.791 flat angles P-C4'-P energy: -105.417 tors. eta vs tors. theta energy: -171.478 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: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -2020.584442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.584442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.198092 (E_RNA) where: Base-Base interactions energy: -1318.712 where: short stacking energy: -613.183 Base-Backbone interact. energy: -0.590 local terms energy: -701.895493 where: bonds (distance) C4'-P energy: -145.186 bonds (distance) P-C4' energy: -150.404 flat angles C4'-P-C4' energy: -148.053 flat angles P-C4'-P energy: -121.814 tors. eta vs tors. theta energy: -136.439 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: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1777.987771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.987771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.813576 (E_RNA) where: Base-Base interactions energy: -1128.735 where: short stacking energy: -522.785 Base-Backbone interact. energy: -0.696 local terms energy: -649.383231 where: bonds (distance) C4'-P energy: -133.447 bonds (distance) P-C4' energy: -156.838 flat angles C4'-P-C4' energy: -163.315 flat angles P-C4'-P energy: -96.108 tors. eta vs tors. theta energy: -99.675 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: 7, replica: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1619.855432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.855432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.573785 (E_RNA) where: Base-Base interactions energy: -1002.615 where: short stacking energy: -514.278 Base-Backbone interact. energy: -0.395 local terms energy: -617.563665 where: bonds (distance) C4'-P energy: -125.476 bonds (distance) P-C4' energy: -151.142 flat angles C4'-P-C4' energy: -151.098 flat angles P-C4'-P energy: -93.153 tors. eta vs tors. theta energy: -96.694 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: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -1446.155932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.155932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.924720 (E_RNA) where: Base-Base interactions energy: -862.770 where: short stacking energy: -421.637 Base-Backbone interact. energy: 1.030 local terms energy: -585.184481 where: bonds (distance) C4'-P energy: -123.954 bonds (distance) P-C4' energy: -157.801 flat angles C4'-P-C4' energy: -151.450 flat angles P-C4'-P energy: -82.332 tors. eta vs tors. theta energy: -69.647 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: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -1263.573515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.573515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.432483 (E_RNA) where: Base-Base interactions energy: -764.561 where: short stacking energy: -392.435 Base-Backbone interact. energy: -1.975 local terms energy: -497.896327 where: bonds (distance) C4'-P energy: -106.537 bonds (distance) P-C4' energy: -139.963 flat angles C4'-P-C4' energy: -122.070 flat angles P-C4'-P energy: -81.142 tors. eta vs tors. theta energy: -48.185 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: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -1207.725657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.725657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.715301 (E_RNA) where: Base-Base interactions energy: -708.852 where: short stacking energy: -342.582 Base-Backbone interact. energy: 0.371 local terms energy: -500.233551 where: bonds (distance) C4'-P energy: -136.257 bonds (distance) P-C4' energy: -129.247 flat angles C4'-P-C4' energy: -149.407 flat angles P-C4'-P energy: -49.766 tors. eta vs tors. theta energy: -35.556 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: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -2495.896037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.896037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.170365 (E_RNA) where: Base-Base interactions energy: -1618.838 where: short stacking energy: -789.355 Base-Backbone interact. energy: -1.064 local terms energy: -876.268289 where: bonds (distance) C4'-P energy: -166.504 bonds (distance) P-C4' energy: -168.916 flat angles C4'-P-C4' energy: -181.842 flat angles P-C4'-P energy: -127.850 tors. eta vs tors. theta energy: -231.156 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: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -2292.263697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.263697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.764411 (E_RNA) where: Base-Base interactions energy: -1481.914 where: short stacking energy: -758.811 Base-Backbone interact. energy: -2.609 local terms energy: -808.241737 where: bonds (distance) C4'-P energy: -152.072 bonds (distance) P-C4' energy: -158.084 flat angles C4'-P-C4' energy: -167.200 flat angles P-C4'-P energy: -118.618 tors. eta vs tors. theta energy: -212.267 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: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -2124.275572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.275572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.791897 (E_RNA) where: Base-Base interactions energy: -1358.688 where: short stacking energy: -704.508 Base-Backbone interact. energy: -2.975 local terms energy: -763.128726 where: bonds (distance) C4'-P energy: -153.923 bonds (distance) P-C4' energy: -165.117 flat angles C4'-P-C4' energy: -168.711 flat angles P-C4'-P energy: -107.550 tors. eta vs tors. theta energy: -167.828 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: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -2138.567908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.567908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.941236 (E_RNA) where: Base-Base interactions energy: -1392.221 where: short stacking energy: -670.628 Base-Backbone interact. energy: -3.368 local terms energy: -744.351834 where: bonds (distance) C4'-P energy: -161.055 bonds (distance) P-C4' energy: -147.054 flat angles C4'-P-C4' energy: -158.618 flat angles P-C4'-P energy: -107.110 tors. eta vs tors. theta energy: -170.515 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1974.050755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.050755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.414313 (E_RNA) where: Base-Base interactions energy: -1299.178 where: short stacking energy: -631.887 Base-Backbone interact. energy: -3.594 local terms energy: -671.642762 where: bonds (distance) C4'-P energy: -144.844 bonds (distance) P-C4' energy: -138.656 flat angles C4'-P-C4' energy: -146.523 flat angles P-C4'-P energy: -88.195 tors. eta vs tors. theta energy: -153.425 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: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1815.065567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.065567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.584257 (E_RNA) where: Base-Base interactions energy: -1170.892 where: short stacking energy: -566.501 Base-Backbone interact. energy: 0.385 local terms energy: -645.077755 where: bonds (distance) C4'-P energy: -154.809 bonds (distance) P-C4' energy: -128.512 flat angles C4'-P-C4' energy: -144.954 flat angles P-C4'-P energy: -104.071 tors. eta vs tors. theta energy: -112.731 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: 7, replica: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1604.715332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.715332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.014872 (E_RNA) where: Base-Base interactions energy: -957.554 where: short stacking energy: -537.192 Base-Backbone interact. energy: 3.056 local terms energy: -650.516837 where: bonds (distance) C4'-P energy: -132.685 bonds (distance) P-C4' energy: -146.852 flat angles C4'-P-C4' energy: -145.299 flat angles P-C4'-P energy: -100.445 tors. eta vs tors. theta energy: -125.235 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: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -1373.160615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.160615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.397874 (E_RNA) where: Base-Base interactions energy: -790.519 where: short stacking energy: -420.127 Base-Backbone interact. energy: 0.585 local terms energy: -583.464339 where: bonds (distance) C4'-P energy: -149.915 bonds (distance) P-C4' energy: -130.761 flat angles C4'-P-C4' energy: -137.005 flat angles P-C4'-P energy: -95.399 tors. eta vs tors. theta energy: -70.384 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: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -1417.092723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.092723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.964120 (E_RNA) where: Base-Base interactions energy: -864.259 where: short stacking energy: -386.346 Base-Backbone interact. energy: -1.311 local terms energy: -553.393269 where: bonds (distance) C4'-P energy: -127.408 bonds (distance) P-C4' energy: -151.237 flat angles C4'-P-C4' energy: -143.686 flat angles P-C4'-P energy: -93.899 tors. eta vs tors. theta energy: -37.163 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: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -1261.332086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.332086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.081637 (E_RNA) where: Base-Base interactions energy: -740.266 where: short stacking energy: -382.615 Base-Backbone interact. energy: -2.034 local terms energy: -519.781497 where: bonds (distance) C4'-P energy: -105.682 bonds (distance) P-C4' energy: -143.901 flat angles C4'-P-C4' energy: -123.999 flat angles P-C4'-P energy: -97.703 tors. eta vs tors. theta energy: -48.497 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: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -2514.748259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.748259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.841993 (E_RNA) where: Base-Base interactions energy: -1648.377 where: short stacking energy: -812.591 Base-Backbone interact. energy: -4.516 local terms energy: -861.948560 where: bonds (distance) C4'-P energy: -160.014 bonds (distance) P-C4' energy: -171.704 flat angles C4'-P-C4' energy: -191.849 flat angles P-C4'-P energy: -132.789 tors. eta vs tors. theta energy: -205.592 Dist. restrs. and SS energy: 0.094 (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: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -2338.291944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.291944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.678071 (E_RNA) where: Base-Base interactions energy: -1472.926 where: short stacking energy: -756.004 Base-Backbone interact. energy: -3.410 local terms energy: -862.341706 where: bonds (distance) C4'-P energy: -170.380 bonds (distance) P-C4' energy: -180.442 flat angles C4'-P-C4' energy: -174.162 flat angles P-C4'-P energy: -124.839 tors. eta vs tors. theta energy: -212.519 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: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -2326.925345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.925345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.352031 (E_RNA) where: Base-Base interactions energy: -1533.436 where: short stacking energy: -741.797 Base-Backbone interact. energy: -3.384 local terms energy: -790.532483 where: bonds (distance) C4'-P energy: -138.819 bonds (distance) P-C4' energy: -161.702 flat angles C4'-P-C4' energy: -178.712 flat angles P-C4'-P energy: -108.065 tors. eta vs tors. theta energy: -203.234 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: 4, replica: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -2129.889679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.889679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.562094 (E_RNA) where: Base-Base interactions energy: -1387.257 where: short stacking energy: -702.392 Base-Backbone interact. energy: -1.550 local terms energy: -741.755000 where: bonds (distance) C4'-P energy: -141.502 bonds (distance) P-C4' energy: -147.019 flat angles C4'-P-C4' energy: -171.506 flat angles P-C4'-P energy: -117.901 tors. eta vs tors. theta energy: -163.827 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: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -2000.788463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.788463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.354013 (E_RNA) where: Base-Base interactions energy: -1307.733 where: short stacking energy: -640.730 Base-Backbone interact. energy: -0.220 local terms energy: -693.401004 where: bonds (distance) C4'-P energy: -142.362 bonds (distance) P-C4' energy: -143.374 flat angles C4'-P-C4' energy: -162.935 flat angles P-C4'-P energy: -80.639 tors. eta vs tors. theta energy: -164.091 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: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1868.332594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.332594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.807810 (E_RNA) where: Base-Base interactions energy: -1218.214 where: short stacking energy: -583.192 Base-Backbone interact. energy: 2.057 local terms energy: -652.650364 where: bonds (distance) C4'-P energy: -132.993 bonds (distance) P-C4' energy: -159.652 flat angles C4'-P-C4' energy: -149.442 flat angles P-C4'-P energy: -91.610 tors. eta vs tors. theta energy: -118.954 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: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -1559.372868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.372868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.981043 (E_RNA) where: Base-Base interactions energy: -933.598 where: short stacking energy: -459.129 Base-Backbone interact. energy: -1.199 local terms energy: -625.184355 where: bonds (distance) C4'-P energy: -157.184 bonds (distance) P-C4' energy: -139.245 flat angles C4'-P-C4' energy: -147.191 flat angles P-C4'-P energy: -91.487 tors. eta vs tors. theta energy: -90.077 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: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -1463.710021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.710021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.673941 (E_RNA) where: Base-Base interactions energy: -873.809 where: short stacking energy: -436.482 Base-Backbone interact. energy: -2.739 local terms energy: -588.125454 where: bonds (distance) C4'-P energy: -147.020 bonds (distance) P-C4' energy: -144.667 flat angles C4'-P-C4' energy: -136.424 flat angles P-C4'-P energy: -82.624 tors. eta vs tors. theta energy: -77.390 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: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -1476.535548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.535548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.363284 (E_RNA) where: Base-Base interactions energy: -930.350 where: short stacking energy: -435.199 Base-Backbone interact. energy: 4.406 local terms energy: -551.419429 where: bonds (distance) C4'-P energy: -154.147 bonds (distance) P-C4' energy: -132.777 flat angles C4'-P-C4' energy: -119.482 flat angles P-C4'-P energy: -82.527 tors. eta vs tors. theta energy: -62.487 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: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -1244.909771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.909771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.554673 (E_RNA) where: Base-Base interactions energy: -734.939 where: short stacking energy: -354.514 Base-Backbone interact. energy: 4.329 local terms energy: -514.943879 where: bonds (distance) C4'-P energy: -128.214 bonds (distance) P-C4' energy: -140.218 flat angles C4'-P-C4' energy: -120.495 flat angles P-C4'-P energy: -79.485 tors. eta vs tors. theta energy: -46.532 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: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -2520.788634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.788634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.502767 (E_RNA) where: Base-Base interactions energy: -1655.701 where: short stacking energy: -830.268 Base-Backbone interact. energy: -1.922 local terms energy: -863.879776 where: bonds (distance) C4'-P energy: -161.205 bonds (distance) P-C4' energy: -183.165 flat angles C4'-P-C4' energy: -182.846 flat angles P-C4'-P energy: -124.641 tors. eta vs tors. theta energy: -212.023 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: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -2434.285439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.285439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.801691 (E_RNA) where: Base-Base interactions energy: -1601.255 where: short stacking energy: -811.814 Base-Backbone interact. energy: -1.101 local terms energy: -832.445872 where: bonds (distance) C4'-P energy: -158.060 bonds (distance) P-C4' energy: -162.178 flat angles C4'-P-C4' energy: -180.025 flat angles P-C4'-P energy: -125.755 tors. eta vs tors. theta energy: -206.427 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: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -2210.794177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.794177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.606075 (E_RNA) where: Base-Base interactions energy: -1425.449 where: short stacking energy: -687.261 Base-Backbone interact. energy: -1.588 local terms energy: -784.568586 where: bonds (distance) C4'-P energy: -155.125 bonds (distance) P-C4' energy: -141.693 flat angles C4'-P-C4' energy: -177.608 flat angles P-C4'-P energy: -121.381 tors. eta vs tors. theta energy: -188.763 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: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -2131.905097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.905097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.401935 (E_RNA) where: Base-Base interactions energy: -1375.307 where: short stacking energy: -676.960 Base-Backbone interact. energy: -2.370 local terms energy: -754.724619 where: bonds (distance) C4'-P energy: -158.224 bonds (distance) P-C4' energy: -159.193 flat angles C4'-P-C4' energy: -165.214 flat angles P-C4'-P energy: -111.766 tors. eta vs tors. theta energy: -160.327 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: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1995.102909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.102909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.308821 (E_RNA) where: Base-Base interactions energy: -1299.296 where: short stacking energy: -607.743 Base-Backbone interact. energy: -1.361 local terms energy: -694.651528 where: bonds (distance) C4'-P energy: -150.338 bonds (distance) P-C4' energy: -148.277 flat angles C4'-P-C4' energy: -152.019 flat angles P-C4'-P energy: -99.235 tors. eta vs tors. theta energy: -144.783 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: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1890.534281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.534281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.829125 (E_RNA) where: Base-Base interactions energy: -1246.187 where: short stacking energy: -565.507 Base-Backbone interact. energy: -1.434 local terms energy: -643.207505 where: bonds (distance) C4'-P energy: -150.976 bonds (distance) P-C4' energy: -130.073 flat angles C4'-P-C4' energy: -165.909 flat angles P-C4'-P energy: -80.434 tors. eta vs tors. theta energy: -115.815 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: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1605.464804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.464804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.212321 (E_RNA) where: Base-Base interactions energy: -985.693 where: short stacking energy: -485.933 Base-Backbone interact. energy: 2.113 local terms energy: -622.632253 where: bonds (distance) C4'-P energy: -124.608 bonds (distance) P-C4' energy: -154.672 flat angles C4'-P-C4' energy: -160.811 flat angles P-C4'-P energy: -102.390 tors. eta vs tors. theta energy: -80.151 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: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -1617.877737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.877737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.305007 (E_RNA) where: Base-Base interactions energy: -1030.077 where: short stacking energy: -494.620 Base-Backbone interact. energy: 0.227 local terms energy: -588.455513 where: bonds (distance) C4'-P energy: -132.855 bonds (distance) P-C4' energy: -153.471 flat angles C4'-P-C4' energy: -131.111 flat angles P-C4'-P energy: -76.906 tors. eta vs tors. theta energy: -94.112 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: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -1318.093200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.093200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.801570 (E_RNA) where: Base-Base interactions energy: -781.369 where: short stacking energy: -410.903 Base-Backbone interact. energy: -1.836 local terms energy: -535.596602 where: bonds (distance) C4'-P energy: -128.617 bonds (distance) P-C4' energy: -121.865 flat angles C4'-P-C4' energy: -142.207 flat angles P-C4'-P energy: -84.354 tors. eta vs tors. theta energy: -58.553 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: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -1327.381681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.381681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.670674 (E_RNA) where: Base-Base interactions energy: -837.895 where: short stacking energy: -408.085 Base-Backbone interact. energy: -5.098 local terms energy: -485.677695 where: bonds (distance) C4'-P energy: -98.964 bonds (distance) P-C4' energy: -135.831 flat angles C4'-P-C4' energy: -116.614 flat angles P-C4'-P energy: -76.915 tors. eta vs tors. theta energy: -57.354 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: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -2496.234518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.234518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.045847 (E_RNA) where: Base-Base interactions energy: -1639.468 where: short stacking energy: -792.686 Base-Backbone interact. energy: -1.829 local terms energy: -855.748986 where: bonds (distance) C4'-P energy: -151.401 bonds (distance) P-C4' energy: -166.514 flat angles C4'-P-C4' energy: -188.623 flat angles P-C4'-P energy: -138.035 tors. eta vs tors. theta energy: -211.176 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: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -2392.844925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.844925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.501412 (E_RNA) where: Base-Base interactions energy: -1563.391 where: short stacking energy: -777.992 Base-Backbone interact. energy: -2.301 local terms energy: -827.809487 where: bonds (distance) C4'-P energy: -166.969 bonds (distance) P-C4' energy: -171.184 flat angles C4'-P-C4' energy: -174.897 flat angles P-C4'-P energy: -120.124 tors. eta vs tors. theta energy: -194.637 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: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -2251.170192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.170192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.544681 (E_RNA) where: Base-Base interactions energy: -1453.261 where: short stacking energy: -725.873 Base-Backbone interact. energy: -0.033 local terms energy: -798.250845 where: bonds (distance) C4'-P energy: -146.631 bonds (distance) P-C4' energy: -162.996 flat angles C4'-P-C4' energy: -165.158 flat angles P-C4'-P energy: -120.240 tors. eta vs tors. theta energy: -203.226 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: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -2081.461344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.461344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.292731 (E_RNA) where: Base-Base interactions energy: -1319.839 where: short stacking energy: -634.332 Base-Backbone interact. energy: -1.375 local terms energy: -761.078268 where: bonds (distance) C4'-P energy: -159.407 bonds (distance) P-C4' energy: -151.999 flat angles C4'-P-C4' energy: -177.865 flat angles P-C4'-P energy: -122.324 tors. eta vs tors. theta energy: -149.484 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: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -2017.269896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.269896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.550507 (E_RNA) where: Base-Base interactions energy: -1323.284 where: short stacking energy: -607.582 Base-Backbone interact. energy: 2.642 local terms energy: -696.908626 where: bonds (distance) C4'-P energy: -137.012 bonds (distance) P-C4' energy: -161.284 flat angles C4'-P-C4' energy: -149.790 flat angles P-C4'-P energy: -100.858 tors. eta vs tors. theta energy: -147.965 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: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1912.354127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.354127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.645362 (E_RNA) where: Base-Base interactions energy: -1257.431 where: short stacking energy: -597.015 Base-Backbone interact. energy: -0.563 local terms energy: -654.652037 where: bonds (distance) C4'-P energy: -133.414 bonds (distance) P-C4' energy: -149.275 flat angles C4'-P-C4' energy: -142.210 flat angles P-C4'-P energy: -91.327 tors. eta vs tors. theta energy: -138.426 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: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1604.922469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.922469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.420783 (E_RNA) where: Base-Base interactions energy: -983.177 where: short stacking energy: -490.822 Base-Backbone interact. energy: -3.739 local terms energy: -618.504229 where: bonds (distance) C4'-P energy: -141.815 bonds (distance) P-C4' energy: -144.692 flat angles C4'-P-C4' energy: -133.115 flat angles P-C4'-P energy: -98.242 tors. eta vs tors. theta energy: -100.640 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: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1613.996751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.996751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.410309 (E_RNA) where: Base-Base interactions energy: -1018.162 where: short stacking energy: -465.911 Base-Backbone interact. energy: 4.592 local terms energy: -601.840323 where: bonds (distance) C4'-P energy: -144.218 bonds (distance) P-C4' energy: -156.098 flat angles C4'-P-C4' energy: -134.487 flat angles P-C4'-P energy: -87.402 tors. eta vs tors. theta energy: -79.636 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -1323.312854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.312854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.856290 (E_RNA) where: Base-Base interactions energy: -804.421 where: short stacking energy: -384.890 Base-Backbone interact. energy: -2.156 local terms energy: -518.278720 where: bonds (distance) C4'-P energy: -134.948 bonds (distance) P-C4' energy: -139.982 flat angles C4'-P-C4' energy: -128.276 flat angles P-C4'-P energy: -52.466 tors. eta vs tors. theta energy: -62.606 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: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -1249.089413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.089413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.606334 (E_RNA) where: Base-Base interactions energy: -750.249 where: short stacking energy: -361.725 Base-Backbone interact. energy: 1.791 local terms energy: -502.148055 where: bonds (distance) C4'-P energy: -110.608 bonds (distance) P-C4' energy: -145.627 flat angles C4'-P-C4' energy: -111.688 flat angles P-C4'-P energy: -79.389 tors. eta vs tors. theta energy: -54.836 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -2534.948822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.948822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.299241 (E_RNA) where: Base-Base interactions energy: -1696.673 where: short stacking energy: -832.812 Base-Backbone interact. energy: -2.484 local terms energy: -836.142052 where: bonds (distance) C4'-P energy: -171.031 bonds (distance) P-C4' energy: -160.864 flat angles C4'-P-C4' energy: -167.252 flat angles P-C4'-P energy: -120.341 tors. eta vs tors. theta energy: -216.655 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: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -2391.465831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.465831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.896265 (E_RNA) where: Base-Base interactions energy: -1570.496 where: short stacking energy: -728.884 Base-Backbone interact. energy: 0.208 local terms energy: -821.607382 where: bonds (distance) C4'-P energy: -174.296 bonds (distance) P-C4' energy: -158.086 flat angles C4'-P-C4' energy: -168.739 flat angles P-C4'-P energy: -129.890 tors. eta vs tors. theta energy: -190.596 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: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -2216.200807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.200807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.643073 (E_RNA) where: Base-Base interactions energy: -1400.959 where: short stacking energy: -708.719 Base-Backbone interact. energy: -2.668 local terms energy: -813.015132 where: bonds (distance) C4'-P energy: -152.134 bonds (distance) P-C4' energy: -164.748 flat angles C4'-P-C4' energy: -178.800 flat angles P-C4'-P energy: -118.555 tors. eta vs tors. theta energy: -198.777 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: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -2148.329549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.329549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.338676 (E_RNA) where: Base-Base interactions energy: -1421.342 where: short stacking energy: -674.340 Base-Backbone interact. energy: -0.902 local terms energy: -727.094350 where: bonds (distance) C4'-P energy: -145.342 bonds (distance) P-C4' energy: -148.146 flat angles C4'-P-C4' energy: -171.729 flat angles P-C4'-P energy: -97.291 tors. eta vs tors. theta energy: -164.586 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: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -2101.194137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.194137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.805098 (E_RNA) where: Base-Base interactions energy: -1359.258 where: short stacking energy: -646.440 Base-Backbone interact. energy: -3.530 local terms energy: -739.017036 where: bonds (distance) C4'-P energy: -137.387 bonds (distance) P-C4' energy: -143.546 flat angles C4'-P-C4' energy: -179.113 flat angles P-C4'-P energy: -106.989 tors. eta vs tors. theta energy: -171.981 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: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -2001.474240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.474240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.387607 (E_RNA) where: Base-Base interactions energy: -1323.700 where: short stacking energy: -598.333 Base-Backbone interact. energy: -1.110 local terms energy: -677.577295 where: bonds (distance) C4'-P energy: -137.746 bonds (distance) P-C4' energy: -143.172 flat angles C4'-P-C4' energy: -151.735 flat angles P-C4'-P energy: -101.404 tors. eta vs tors. theta energy: -143.521 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: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1584.116668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.116668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.181220 (E_RNA) where: Base-Base interactions energy: -935.537 where: short stacking energy: -469.163 Base-Backbone interact. energy: -2.137 local terms energy: -647.506827 where: bonds (distance) C4'-P energy: -130.169 bonds (distance) P-C4' energy: -138.379 flat angles C4'-P-C4' energy: -168.188 flat angles P-C4'-P energy: -117.890 tors. eta vs tors. theta energy: -92.882 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: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1561.588058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.588058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.014472 (E_RNA) where: Base-Base interactions energy: -953.902 where: short stacking energy: -451.080 Base-Backbone interact. energy: 2.891 local terms energy: -612.003673 where: bonds (distance) C4'-P energy: -129.440 bonds (distance) P-C4' energy: -146.399 flat angles C4'-P-C4' energy: -139.613 flat angles P-C4'-P energy: -96.936 tors. eta vs tors. theta energy: -99.616 Dist. restrs. and SS energy: 1.426 (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: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -1339.042959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.042959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.045176 (E_RNA) where: Base-Base interactions energy: -804.028 where: short stacking energy: -385.476 Base-Backbone interact. energy: -1.669 local terms energy: -534.348221 where: bonds (distance) C4'-P energy: -133.717 bonds (distance) P-C4' energy: -133.595 flat angles C4'-P-C4' energy: -133.968 flat angles P-C4'-P energy: -78.431 tors. eta vs tors. theta energy: -54.638 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: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -1197.600131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.600131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.134010 (E_RNA) where: Base-Base interactions energy: -713.423 where: short stacking energy: -344.619 Base-Backbone interact. energy: 0.013 local terms energy: -484.723898 where: bonds (distance) C4'-P energy: -132.586 bonds (distance) P-C4' energy: -131.034 flat angles C4'-P-C4' energy: -123.407 flat angles P-C4'-P energy: -81.284 tors. eta vs tors. theta energy: -16.412 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: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -2543.023540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.023540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.426096 (E_RNA) where: Base-Base interactions energy: -1683.579 where: short stacking energy: -827.901 Base-Backbone interact. energy: -0.113 local terms energy: -859.734480 where: bonds (distance) C4'-P energy: -148.017 bonds (distance) P-C4' energy: -180.182 flat angles C4'-P-C4' energy: -178.952 flat angles P-C4'-P energy: -137.107 tors. eta vs tors. theta energy: -215.476 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: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -2436.108977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.108977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.548604 (E_RNA) where: Base-Base interactions energy: -1595.470 where: short stacking energy: -782.303 Base-Backbone interact. energy: 1.888 local terms energy: -842.967281 where: bonds (distance) C4'-P energy: -153.792 bonds (distance) P-C4' energy: -166.132 flat angles C4'-P-C4' energy: -186.213 flat angles P-C4'-P energy: -122.157 tors. eta vs tors. theta energy: -214.673 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: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -2243.068324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.068324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.599172 (E_RNA) where: Base-Base interactions energy: -1428.353 where: short stacking energy: -706.875 Base-Backbone interact. energy: -4.074 local terms energy: -811.172885 where: bonds (distance) C4'-P energy: -156.527 bonds (distance) P-C4' energy: -164.705 flat angles C4'-P-C4' energy: -182.271 flat angles P-C4'-P energy: -116.401 tors. eta vs tors. theta energy: -191.269 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: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -2147.460857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.460857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.161457 (E_RNA) where: Base-Base interactions energy: -1409.312 where: short stacking energy: -670.750 Base-Backbone interact. energy: -1.743 local terms energy: -737.107006 where: bonds (distance) C4'-P energy: -149.910 bonds (distance) P-C4' energy: -157.801 flat angles C4'-P-C4' energy: -158.962 flat angles P-C4'-P energy: -107.507 tors. eta vs tors. theta energy: -162.926 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: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -2057.455248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.455248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.909826 (E_RNA) where: Base-Base interactions energy: -1327.011 where: short stacking energy: -648.039 Base-Backbone interact. energy: 1.017 local terms energy: -731.916421 where: bonds (distance) C4'-P energy: -148.777 bonds (distance) P-C4' energy: -165.558 flat angles C4'-P-C4' energy: -160.597 flat angles P-C4'-P energy: -96.589 tors. eta vs tors. theta energy: -160.396 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: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1967.805969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.805969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.172058 (E_RNA) where: Base-Base interactions energy: -1277.323 where: short stacking energy: -590.774 Base-Backbone interact. energy: -1.482 local terms energy: -689.366638 where: bonds (distance) C4'-P energy: -133.580 bonds (distance) P-C4' energy: -145.916 flat angles C4'-P-C4' energy: -172.366 flat angles P-C4'-P energy: -101.021 tors. eta vs tors. theta energy: -136.483 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: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -1636.652709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.652709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.587724 (E_RNA) where: Base-Base interactions energy: -1023.542 where: short stacking energy: -492.402 Base-Backbone interact. energy: -3.424 local terms energy: -610.621333 where: bonds (distance) C4'-P energy: -138.544 bonds (distance) P-C4' energy: -137.222 flat angles C4'-P-C4' energy: -158.494 flat angles P-C4'-P energy: -80.076 tors. eta vs tors. theta energy: -96.285 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: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1472.565477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.565477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.220993 (E_RNA) where: Base-Base interactions energy: -885.942 where: short stacking energy: -442.505 Base-Backbone interact. energy: -1.799 local terms energy: -585.479826 where: bonds (distance) C4'-P energy: -127.209 bonds (distance) P-C4' energy: -150.784 flat angles C4'-P-C4' energy: -136.845 flat angles P-C4'-P energy: -87.040 tors. eta vs tors. theta energy: -83.602 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: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -1336.086146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.086146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.765057 (E_RNA) where: Base-Base interactions energy: -782.007 where: short stacking energy: -382.979 Base-Backbone interact. energy: 1.994 local terms energy: -556.752311 where: bonds (distance) C4'-P energy: -139.815 bonds (distance) P-C4' energy: -156.420 flat angles C4'-P-C4' energy: -138.036 flat angles P-C4'-P energy: -69.128 tors. eta vs tors. theta energy: -53.353 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: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -1175.727639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.727639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.877176 (E_RNA) where: Base-Base interactions energy: -701.431 where: short stacking energy: -352.035 Base-Backbone interact. energy: 3.367 local terms energy: -478.812382 where: bonds (distance) C4'-P energy: -144.839 bonds (distance) P-C4' energy: -129.233 flat angles C4'-P-C4' energy: -131.639 flat angles P-C4'-P energy: -38.503 tors. eta vs tors. theta energy: -34.598 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: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -2539.379974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.379974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.873775 (E_RNA) where: Base-Base interactions energy: -1716.727 where: short stacking energy: -794.218 Base-Backbone interact. energy: -1.723 local terms energy: -821.423608 where: bonds (distance) C4'-P energy: -158.955 bonds (distance) P-C4' energy: -155.379 flat angles C4'-P-C4' energy: -172.617 flat angles P-C4'-P energy: -120.379 tors. eta vs tors. theta energy: -214.094 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: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -2488.794734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.794734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.030539 (E_RNA) where: Base-Base interactions energy: -1658.589 where: short stacking energy: -790.270 Base-Backbone interact. energy: -4.044 local terms energy: -826.397612 where: bonds (distance) C4'-P energy: -164.396 bonds (distance) P-C4' energy: -150.716 flat angles C4'-P-C4' energy: -180.402 flat angles P-C4'-P energy: -123.324 tors. eta vs tors. theta energy: -207.560 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: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -2244.705606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.705606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.119017 (E_RNA) where: Base-Base interactions energy: -1452.239 where: short stacking energy: -710.883 Base-Backbone interact. energy: -2.773 local terms energy: -790.106823 where: bonds (distance) C4'-P energy: -162.798 bonds (distance) P-C4' energy: -152.058 flat angles C4'-P-C4' energy: -161.104 flat angles P-C4'-P energy: -116.888 tors. eta vs tors. theta energy: -197.260 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: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -2149.727168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.727168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.109331 (E_RNA) where: Base-Base interactions energy: -1362.018 where: short stacking energy: -660.263 Base-Backbone interact. energy: -1.833 local terms energy: -786.257585 where: bonds (distance) C4'-P energy: -157.891 bonds (distance) P-C4' energy: -166.407 flat angles C4'-P-C4' energy: -174.475 flat angles P-C4'-P energy: -109.733 tors. eta vs tors. theta energy: -177.752 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: 5, replica: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -2054.868642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.868642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.233473 (E_RNA) where: Base-Base interactions energy: -1300.708 where: short stacking energy: -646.076 Base-Backbone interact. energy: -0.269 local terms energy: -754.256588 where: bonds (distance) C4'-P energy: -147.719 bonds (distance) P-C4' energy: -158.303 flat angles C4'-P-C4' energy: -171.739 flat angles P-C4'-P energy: -120.768 tors. eta vs tors. theta energy: -155.728 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: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1928.847969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.847969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.322140 (E_RNA) where: Base-Base interactions energy: -1292.184 where: short stacking energy: -575.039 Base-Backbone interact. energy: -0.580 local terms energy: -636.558503 where: bonds (distance) C4'-P energy: -134.712 bonds (distance) P-C4' energy: -138.940 flat angles C4'-P-C4' energy: -141.048 flat angles P-C4'-P energy: -97.787 tors. eta vs tors. theta energy: -124.072 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: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1689.115192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.115192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.688906 (E_RNA) where: Base-Base interactions energy: -1058.163 where: short stacking energy: -500.045 Base-Backbone interact. energy: 1.317 local terms energy: -632.842244 where: bonds (distance) C4'-P energy: -137.218 bonds (distance) P-C4' energy: -153.242 flat angles C4'-P-C4' energy: -147.022 flat angles P-C4'-P energy: -90.039 tors. eta vs tors. theta energy: -105.321 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: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1473.270676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.270676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.594622 (E_RNA) where: Base-Base interactions energy: -889.747 where: short stacking energy: -442.252 Base-Backbone interact. energy: -2.420 local terms energy: -581.427507 where: bonds (distance) C4'-P energy: -131.765 bonds (distance) P-C4' energy: -137.361 flat angles C4'-P-C4' energy: -147.066 flat angles P-C4'-P energy: -82.307 tors. eta vs tors. theta energy: -82.929 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: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1335.721494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.721494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.531525 (E_RNA) where: Base-Base interactions energy: -821.094 where: short stacking energy: -382.966 Base-Backbone interact. energy: -1.416 local terms energy: -514.021393 where: bonds (distance) C4'-P energy: -121.442 bonds (distance) P-C4' energy: -133.635 flat angles C4'-P-C4' energy: -134.976 flat angles P-C4'-P energy: -85.955 tors. eta vs tors. theta energy: -38.013 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: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -1189.713411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.713411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.223970 (E_RNA) where: Base-Base interactions energy: -700.192 where: short stacking energy: -363.056 Base-Backbone interact. energy: -0.157 local terms energy: -490.875281 where: bonds (distance) C4'-P energy: -131.005 bonds (distance) P-C4' energy: -120.705 flat angles C4'-P-C4' energy: -136.118 flat angles P-C4'-P energy: -63.640 tors. eta vs tors. theta energy: -39.407 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: 40 Temperature: 0.900000 Total energy: -2596.105897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.105897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.298619 (E_RNA) where: Base-Base interactions energy: -1721.253 where: short stacking energy: -819.155 Base-Backbone interact. energy: -1.214 local terms energy: -873.831377 where: bonds (distance) C4'-P energy: -168.275 bonds (distance) P-C4' energy: -175.082 flat angles C4'-P-C4' energy: -186.230 flat angles P-C4'-P energy: -124.580 tors. eta vs tors. theta energy: -219.665 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: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -2444.244060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.244060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.553876 (E_RNA) where: Base-Base interactions energy: -1656.400 where: short stacking energy: -779.095 Base-Backbone interact. energy: -3.423 local terms energy: -784.731072 where: bonds (distance) C4'-P energy: -139.777 bonds (distance) P-C4' energy: -159.425 flat angles C4'-P-C4' energy: -172.350 flat angles P-C4'-P energy: -108.768 tors. eta vs tors. theta energy: -204.411 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: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -2280.593424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.593424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.492199 (E_RNA) where: Base-Base interactions energy: -1495.980 where: short stacking energy: -712.490 Base-Backbone interact. energy: 0.177 local terms energy: -785.689198 where: bonds (distance) C4'-P energy: -150.329 bonds (distance) P-C4' energy: -171.391 flat angles C4'-P-C4' energy: -171.074 flat angles P-C4'-P energy: -94.568 tors. eta vs tors. theta energy: -198.328 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: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -2138.591221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.591221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.847983 (E_RNA) where: Base-Base interactions energy: -1374.892 where: short stacking energy: -671.060 Base-Backbone interact. energy: -3.075 local terms energy: -760.880977 where: bonds (distance) C4'-P energy: -157.014 bonds (distance) P-C4' energy: -156.037 flat angles C4'-P-C4' energy: -166.737 flat angles P-C4'-P energy: -106.463 tors. eta vs tors. theta energy: -174.630 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: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -2092.308228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.308228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.961501 (E_RNA) where: Base-Base interactions energy: -1371.408 where: short stacking energy: -618.481 Base-Backbone interact. energy: 3.665 local terms energy: -725.218373 where: bonds (distance) C4'-P energy: -145.888 bonds (distance) P-C4' energy: -160.540 flat angles C4'-P-C4' energy: -175.246 flat angles P-C4'-P energy: -88.161 tors. eta vs tors. theta energy: -155.384 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: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1907.476372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.476372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.857580 (E_RNA) where: Base-Base interactions energy: -1228.371 where: short stacking energy: -578.003 Base-Backbone interact. energy: -3.864 local terms energy: -675.621695 where: bonds (distance) C4'-P energy: -134.310 bonds (distance) P-C4' energy: -134.363 flat angles C4'-P-C4' energy: -160.954 flat angles P-C4'-P energy: -119.329 tors. eta vs tors. theta energy: -126.666 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: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1894.743935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.743935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.575504 (E_RNA) where: Base-Base interactions energy: -1251.721 where: short stacking energy: -562.900 Base-Backbone interact. energy: 1.259 local terms energy: -645.113624 where: bonds (distance) C4'-P energy: -119.645 bonds (distance) P-C4' energy: -144.063 flat angles C4'-P-C4' energy: -152.343 flat angles P-C4'-P energy: -98.741 tors. eta vs tors. theta energy: -130.322 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: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -1442.663666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.663666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.586797 (E_RNA) where: Base-Base interactions energy: -878.602 where: short stacking energy: -400.600 Base-Backbone interact. energy: -3.685 local terms energy: -561.300159 where: bonds (distance) C4'-P energy: -139.812 bonds (distance) P-C4' energy: -143.832 flat angles C4'-P-C4' energy: -143.304 flat angles P-C4'-P energy: -61.266 tors. eta vs tors. theta energy: -73.086 Dist. restrs. and SS energy: 0.923 (S_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: 40 Temperature: 1.300000 Total energy: -1358.159986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.159986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.027719 (E_RNA) where: Base-Base interactions energy: -814.363 where: short stacking energy: -393.561 Base-Backbone interact. energy: 3.138 local terms energy: -547.803283 where: bonds (distance) C4'-P energy: -131.661 bonds (distance) P-C4' energy: -154.514 flat angles C4'-P-C4' energy: -123.123 flat angles P-C4'-P energy: -69.365 tors. eta vs tors. theta energy: -69.141 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: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -1223.993190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.993190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.913684 (E_RNA) where: Base-Base interactions energy: -737.945 where: short stacking energy: -358.440 Base-Backbone interact. energy: -0.383 local terms energy: -486.585447 where: bonds (distance) C4'-P energy: -100.966 bonds (distance) P-C4' energy: -147.093 flat angles C4'-P-C4' energy: -124.254 flat angles P-C4'-P energy: -76.486 tors. eta vs tors. theta energy: -37.787 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: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -2573.493681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.493681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.348373 (E_RNA) where: Base-Base interactions energy: -1699.224 where: short stacking energy: -808.559 Base-Backbone interact. energy: 0.187 local terms energy: -875.311815 where: bonds (distance) C4'-P energy: -167.599 bonds (distance) P-C4' energy: -163.963 flat angles C4'-P-C4' energy: -201.121 flat angles P-C4'-P energy: -121.257 tors. eta vs tors. theta energy: -221.373 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: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -2423.224445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.224445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.990542 (E_RNA) where: Base-Base interactions energy: -1583.059 where: short stacking energy: -755.144 Base-Backbone interact. energy: -4.467 local terms energy: -836.464366 where: bonds (distance) C4'-P energy: -163.186 bonds (distance) P-C4' energy: -155.541 flat angles C4'-P-C4' energy: -187.226 flat angles P-C4'-P energy: -116.191 tors. eta vs tors. theta energy: -214.320 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: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -2274.802102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.802102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.034636 (E_RNA) where: Base-Base interactions energy: -1488.633 where: short stacking energy: -741.578 Base-Backbone interact. energy: -2.224 local terms energy: -784.177356 where: bonds (distance) C4'-P energy: -150.177 bonds (distance) P-C4' energy: -169.057 flat angles C4'-P-C4' energy: -170.009 flat angles P-C4'-P energy: -96.802 tors. eta vs tors. theta energy: -198.134 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: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -2178.215066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.215066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.802778 (E_RNA) where: Base-Base interactions energy: -1421.271 where: short stacking energy: -672.216 Base-Backbone interact. energy: -2.754 local terms energy: -754.777847 where: bonds (distance) C4'-P energy: -149.784 bonds (distance) P-C4' energy: -171.756 flat angles C4'-P-C4' energy: -153.923 flat angles P-C4'-P energy: -99.867 tors. eta vs tors. theta energy: -179.447 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: 41 Temperature: 1.100000 Total energy: -2074.051866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.051866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.826912 (E_RNA) where: Base-Base interactions energy: -1352.842 where: short stacking energy: -604.255 Base-Backbone interact. energy: -1.335 local terms energy: -720.650037 where: bonds (distance) C4'-P energy: -155.068 bonds (distance) P-C4' energy: -159.909 flat angles C4'-P-C4' energy: -156.046 flat angles P-C4'-P energy: -106.899 tors. eta vs tors. theta energy: -142.728 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: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1917.015392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.015392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.650513 (E_RNA) where: Base-Base interactions energy: -1245.189 where: short stacking energy: -570.178 Base-Backbone interact. energy: -0.742 local terms energy: -671.719238 where: bonds (distance) C4'-P energy: -138.949 bonds (distance) P-C4' energy: -153.423 flat angles C4'-P-C4' energy: -146.382 flat angles P-C4'-P energy: -102.005 tors. eta vs tors. theta energy: -130.961 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: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1824.014767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.014767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.131400 (E_RNA) where: Base-Base interactions energy: -1193.476 where: short stacking energy: -542.123 Base-Backbone interact. energy: -1.431 local terms energy: -630.224266 where: bonds (distance) C4'-P energy: -133.044 bonds (distance) P-C4' energy: -140.491 flat angles C4'-P-C4' energy: -161.071 flat angles P-C4'-P energy: -92.993 tors. eta vs tors. theta energy: -102.626 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: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -1381.833417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.833417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.916818 (E_RNA) where: Base-Base interactions energy: -802.557 where: short stacking energy: -402.395 Base-Backbone interact. energy: -0.311 local terms energy: -580.049041 where: bonds (distance) C4'-P energy: -131.117 bonds (distance) P-C4' energy: -145.022 flat angles C4'-P-C4' energy: -142.064 flat angles P-C4'-P energy: -90.031 tors. eta vs tors. theta energy: -71.814 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: 9, replica: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -1365.960095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.960095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.623498 (E_RNA) where: Base-Base interactions energy: -808.858 where: short stacking energy: -419.215 Base-Backbone interact. energy: 0.223 local terms energy: -557.988295 where: bonds (distance) C4'-P energy: -142.417 bonds (distance) P-C4' energy: -136.021 flat angles C4'-P-C4' energy: -135.789 flat angles P-C4'-P energy: -81.546 tors. eta vs tors. theta energy: -62.215 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: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -1275.527274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.527274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.354884 (E_RNA) where: Base-Base interactions energy: -780.341 where: short stacking energy: -380.544 Base-Backbone interact. energy: 1.171 local terms energy: -498.184529 where: bonds (distance) C4'-P energy: -129.886 bonds (distance) P-C4' energy: -118.709 flat angles C4'-P-C4' energy: -139.358 flat angles P-C4'-P energy: -71.235 tors. eta vs tors. theta energy: -38.997 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: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -2584.229818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.229818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.553419 (E_RNA) where: Base-Base interactions energy: -1709.604 where: short stacking energy: -814.199 Base-Backbone interact. energy: -1.381 local terms energy: -873.568466 where: bonds (distance) C4'-P energy: -159.862 bonds (distance) P-C4' energy: -176.344 flat angles C4'-P-C4' energy: -191.127 flat angles P-C4'-P energy: -118.471 tors. eta vs tors. theta energy: -227.764 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: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -2413.713709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.713709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.988631 (E_RNA) where: Base-Base interactions energy: -1605.453 where: short stacking energy: -760.394 Base-Backbone interact. energy: -3.406 local terms energy: -805.128994 where: bonds (distance) C4'-P energy: -172.463 bonds (distance) P-C4' energy: -160.210 flat angles C4'-P-C4' energy: -171.105 flat angles P-C4'-P energy: -117.901 tors. eta vs tors. theta energy: -183.450 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: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -2302.263624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.263624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.828721 (E_RNA) where: Base-Base interactions energy: -1520.421 where: short stacking energy: -734.718 Base-Backbone interact. energy: 3.979 local terms energy: -786.386166 where: bonds (distance) C4'-P energy: -159.695 bonds (distance) P-C4' energy: -155.146 flat angles C4'-P-C4' energy: -180.642 flat angles P-C4'-P energy: -110.135 tors. eta vs tors. theta energy: -180.768 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: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -2198.794650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.794650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.972921 (E_RNA) where: Base-Base interactions energy: -1421.493 where: short stacking energy: -687.405 Base-Backbone interact. energy: -4.199 local terms energy: -775.280109 where: bonds (distance) C4'-P energy: -151.007 bonds (distance) P-C4' energy: -148.706 flat angles C4'-P-C4' energy: -161.190 flat angles P-C4'-P energy: -120.893 tors. eta vs tors. theta energy: -193.484 Dist. restrs. and SS energy: 2.178 (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: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -2122.144640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.144640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.505185 (E_RNA) where: Base-Base interactions energy: -1403.215 where: short stacking energy: -679.233 Base-Backbone interact. energy: -0.065 local terms energy: -719.225613 where: bonds (distance) C4'-P energy: -142.725 bonds (distance) P-C4' energy: -137.085 flat angles C4'-P-C4' energy: -164.138 flat angles P-C4'-P energy: -113.171 tors. eta vs tors. theta energy: -162.107 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: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1920.924947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.924947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.505199 (E_RNA) where: Base-Base interactions energy: -1252.044 where: short stacking energy: -536.397 Base-Backbone interact. energy: -3.240 local terms energy: -666.220638 where: bonds (distance) C4'-P energy: -146.916 bonds (distance) P-C4' energy: -152.944 flat angles C4'-P-C4' energy: -146.668 flat angles P-C4'-P energy: -102.615 tors. eta vs tors. theta energy: -117.078 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: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1948.088327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.088327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.872857 (E_RNA) where: Base-Base interactions energy: -1264.032 where: short stacking energy: -545.117 Base-Backbone interact. energy: -1.637 local terms energy: -683.203223 where: bonds (distance) C4'-P energy: -138.007 bonds (distance) P-C4' energy: -159.514 flat angles C4'-P-C4' energy: -163.310 flat angles P-C4'-P energy: -98.125 tors. eta vs tors. theta energy: -124.247 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: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -1502.846335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.846335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.334775 (E_RNA) where: Base-Base interactions energy: -910.448 where: short stacking energy: -428.765 Base-Backbone interact. energy: -2.299 local terms energy: -590.588077 where: bonds (distance) C4'-P energy: -155.399 bonds (distance) P-C4' energy: -137.250 flat angles C4'-P-C4' energy: -142.792 flat angles P-C4'-P energy: -92.327 tors. eta vs tors. theta energy: -62.819 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: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1374.739919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.739919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.166632 (E_RNA) where: Base-Base interactions energy: -830.034 where: short stacking energy: -410.602 Base-Backbone interact. energy: 2.152 local terms energy: -547.284758 where: bonds (distance) C4'-P energy: -133.342 bonds (distance) P-C4' energy: -120.760 flat angles C4'-P-C4' energy: -136.919 flat angles P-C4'-P energy: -86.684 tors. eta vs tors. theta energy: -69.580 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: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -1272.916331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.916331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.427659 (E_RNA) where: Base-Base interactions energy: -789.913 where: short stacking energy: -363.886 Base-Backbone interact. energy: -0.782 local terms energy: -482.733103 where: bonds (distance) C4'-P energy: -114.096 bonds (distance) P-C4' energy: -160.956 flat angles C4'-P-C4' energy: -104.052 flat angles P-C4'-P energy: -78.128 tors. eta vs tors. theta energy: -25.501 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: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -2573.880061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.880061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.609313 (E_RNA) where: Base-Base interactions energy: -1728.445 where: short stacking energy: -783.165 Base-Backbone interact. energy: 1.138 local terms energy: -847.302925 where: bonds (distance) C4'-P energy: -160.199 bonds (distance) P-C4' energy: -173.165 flat angles C4'-P-C4' energy: -188.316 flat angles P-C4'-P energy: -119.107 tors. eta vs tors. theta energy: -206.515 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: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -2486.131019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.131019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.574675 (E_RNA) where: Base-Base interactions energy: -1662.515 where: short stacking energy: -756.145 Base-Backbone interact. energy: -3.750 local terms energy: -820.310376 where: bonds (distance) C4'-P energy: -148.469 bonds (distance) P-C4' energy: -172.012 flat angles C4'-P-C4' energy: -180.840 flat angles P-C4'-P energy: -116.780 tors. eta vs tors. theta energy: -202.210 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: 3, replica: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -2310.666177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.666177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.172531 (E_RNA) where: Base-Base interactions energy: -1512.332 where: short stacking energy: -716.387 Base-Backbone interact. energy: -0.299 local terms energy: -798.541110 where: bonds (distance) C4'-P energy: -153.242 bonds (distance) P-C4' energy: -149.483 flat angles C4'-P-C4' energy: -187.926 flat angles P-C4'-P energy: -128.997 tors. eta vs tors. theta energy: -178.893 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: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -2170.473402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.473402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.177249 (E_RNA) where: Base-Base interactions energy: -1407.413 where: short stacking energy: -691.113 Base-Backbone interact. energy: 0.719 local terms energy: -766.483702 where: bonds (distance) C4'-P energy: -151.044 bonds (distance) P-C4' energy: -162.164 flat angles C4'-P-C4' energy: -168.987 flat angles P-C4'-P energy: -110.322 tors. eta vs tors. theta energy: -173.966 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: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -2133.192215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.192215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.944874 (E_RNA) where: Base-Base interactions energy: -1364.690 where: short stacking energy: -655.422 Base-Backbone interact. energy: -1.118 local terms energy: -768.137006 where: bonds (distance) C4'-P energy: -159.357 bonds (distance) P-C4' energy: -152.955 flat angles C4'-P-C4' energy: -169.373 flat angles P-C4'-P energy: -125.423 tors. eta vs tors. theta energy: -161.029 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: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1999.223794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.223794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.891843 (E_RNA) where: Base-Base interactions energy: -1310.199 where: short stacking energy: -586.258 Base-Backbone interact. energy: 1.214 local terms energy: -690.906658 where: bonds (distance) C4'-P energy: -125.430 bonds (distance) P-C4' energy: -158.764 flat angles C4'-P-C4' energy: -155.800 flat angles P-C4'-P energy: -111.956 tors. eta vs tors. theta energy: -138.957 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: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1873.487239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.487239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.727213 (E_RNA) where: Base-Base interactions energy: -1235.918 where: short stacking energy: -526.327 Base-Backbone interact. energy: 0.084 local terms energy: -637.893266 where: bonds (distance) C4'-P energy: -141.236 bonds (distance) P-C4' energy: -139.558 flat angles C4'-P-C4' energy: -150.347 flat angles P-C4'-P energy: -99.013 tors. eta vs tors. theta energy: -107.739 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: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1514.235439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.235439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.323936 (E_RNA) where: Base-Base interactions energy: -971.402 where: short stacking energy: -464.869 Base-Backbone interact. energy: 1.277 local terms energy: -545.199206 where: bonds (distance) C4'-P energy: -118.103 bonds (distance) P-C4' energy: -142.957 flat angles C4'-P-C4' energy: -127.761 flat angles P-C4'-P energy: -86.180 tors. eta vs tors. theta energy: -70.199 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: 9, replica: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -1370.905406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.905406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.288201 (E_RNA) where: Base-Base interactions energy: -801.241 where: short stacking energy: -372.423 Base-Backbone interact. energy: 6.679 local terms energy: -576.726288 where: bonds (distance) C4'-P energy: -138.106 bonds (distance) P-C4' energy: -149.269 flat angles C4'-P-C4' energy: -133.938 flat angles P-C4'-P energy: -95.622 tors. eta vs tors. theta energy: -59.791 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: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -1320.587522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.587522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.223780 (E_RNA) where: Base-Base interactions energy: -857.114 where: short stacking energy: -412.090 Base-Backbone interact. energy: 5.996 local terms energy: -470.105765 where: bonds (distance) C4'-P energy: -110.767 bonds (distance) P-C4' energy: -125.201 flat angles C4'-P-C4' energy: -102.854 flat angles P-C4'-P energy: -66.211 tors. eta vs tors. theta energy: -65.073 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: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -2582.920723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.920723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.503977 (E_RNA) where: Base-Base interactions energy: -1740.378 where: short stacking energy: -811.905 Base-Backbone interact. energy: -1.994 local terms energy: -841.132212 where: bonds (distance) C4'-P energy: -152.647 bonds (distance) P-C4' energy: -168.715 flat angles C4'-P-C4' energy: -185.859 flat angles P-C4'-P energy: -126.198 tors. eta vs tors. theta energy: -207.712 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: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -2534.964792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.964792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.377000 (E_RNA) where: Base-Base interactions energy: -1725.105 where: short stacking energy: -812.694 Base-Backbone interact. energy: -2.154 local terms energy: -808.118376 where: bonds (distance) C4'-P energy: -146.457 bonds (distance) P-C4' energy: -143.999 flat angles C4'-P-C4' energy: -185.620 flat angles P-C4'-P energy: -117.308 tors. eta vs tors. theta energy: -214.736 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: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -2370.009619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.009619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.485941 (E_RNA) where: Base-Base interactions energy: -1557.282 where: short stacking energy: -758.763 Base-Backbone interact. energy: -4.577 local terms energy: -808.627006 where: bonds (distance) C4'-P energy: -163.059 bonds (distance) P-C4' energy: -158.686 flat angles C4'-P-C4' energy: -176.628 flat angles P-C4'-P energy: -103.659 tors. eta vs tors. theta energy: -206.596 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: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -2214.335967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.335967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.261568 (E_RNA) where: Base-Base interactions energy: -1439.463 where: short stacking energy: -701.129 Base-Backbone interact. energy: -3.803 local terms energy: -772.995481 where: bonds (distance) C4'-P energy: -160.023 bonds (distance) P-C4' energy: -154.632 flat angles C4'-P-C4' energy: -169.718 flat angles P-C4'-P energy: -101.124 tors. eta vs tors. theta energy: -187.499 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -2111.760716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.760716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.509633 (E_RNA) where: Base-Base interactions energy: -1387.969 where: short stacking energy: -641.549 Base-Backbone interact. energy: 4.674 local terms energy: -729.215102 where: bonds (distance) C4'-P energy: -133.689 bonds (distance) P-C4' energy: -156.741 flat angles C4'-P-C4' energy: -168.624 flat angles P-C4'-P energy: -104.173 tors. eta vs tors. theta energy: -165.988 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: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -2043.533298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.533298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.302539 (E_RNA) where: Base-Base interactions energy: -1347.296 where: short stacking energy: -614.172 Base-Backbone interact. energy: -3.894 local terms energy: -693.112997 where: bonds (distance) C4'-P energy: -149.685 bonds (distance) P-C4' energy: -154.270 flat angles C4'-P-C4' energy: -145.795 flat angles P-C4'-P energy: -93.384 tors. eta vs tors. theta energy: -149.978 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: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1845.377295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.377295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.961473 (E_RNA) where: Base-Base interactions energy: -1206.282 where: short stacking energy: -561.886 Base-Backbone interact. energy: -4.704 local terms energy: -634.975800 where: bonds (distance) C4'-P energy: -123.131 bonds (distance) P-C4' energy: -144.726 flat angles C4'-P-C4' energy: -155.007 flat angles P-C4'-P energy: -91.567 tors. eta vs tors. theta energy: -120.546 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: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -1492.752959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.752959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.938381 (E_RNA) where: Base-Base interactions energy: -912.337 where: short stacking energy: -432.502 Base-Backbone interact. energy: -0.334 local terms energy: -583.266686 where: bonds (distance) C4'-P energy: -118.029 bonds (distance) P-C4' energy: -142.369 flat angles C4'-P-C4' energy: -154.358 flat angles P-C4'-P energy: -78.368 tors. eta vs tors. theta energy: -90.142 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1383.962508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.962508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.077226 (E_RNA) where: Base-Base interactions energy: -834.590 where: short stacking energy: -403.533 Base-Backbone interact. energy: 0.986 local terms energy: -551.473245 where: bonds (distance) C4'-P energy: -158.848 bonds (distance) P-C4' energy: -139.093 flat angles C4'-P-C4' energy: -136.412 flat angles P-C4'-P energy: -73.679 tors. eta vs tors. theta energy: -43.441 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -1279.217280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.217280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.908590 (E_RNA) where: Base-Base interactions energy: -780.567 where: short stacking energy: -356.642 Base-Backbone interact. energy: 3.909 local terms energy: -504.250706 where: bonds (distance) C4'-P energy: -137.411 bonds (distance) P-C4' energy: -132.696 flat angles C4'-P-C4' energy: -124.699 flat angles P-C4'-P energy: -66.945 tors. eta vs tors. theta energy: -42.499 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -2591.039782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.039782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.410585 (E_RNA) where: Base-Base interactions energy: -1742.929 where: short stacking energy: -808.963 Base-Backbone interact. energy: -3.933 local terms energy: -844.548576 where: bonds (distance) C4'-P energy: -167.713 bonds (distance) P-C4' energy: -172.684 flat angles C4'-P-C4' energy: -180.769 flat angles P-C4'-P energy: -117.881 tors. eta vs tors. theta energy: -205.502 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: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -2537.924304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.924304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.278470 (E_RNA) where: Base-Base interactions energy: -1721.864 where: short stacking energy: -810.063 Base-Backbone interact. energy: -0.194 local terms energy: -816.220582 where: bonds (distance) C4'-P energy: -156.644 bonds (distance) P-C4' energy: -154.196 flat angles C4'-P-C4' energy: -179.775 flat angles P-C4'-P energy: -117.770 tors. eta vs tors. theta energy: -207.836 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: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -2370.690635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.690635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.359616 (E_RNA) where: Base-Base interactions energy: -1573.495 where: short stacking energy: -752.683 Base-Backbone interact. energy: 1.300 local terms energy: -799.164544 where: bonds (distance) C4'-P energy: -142.757 bonds (distance) P-C4' energy: -163.391 flat angles C4'-P-C4' energy: -179.076 flat angles P-C4'-P energy: -116.009 tors. eta vs tors. theta energy: -197.931 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: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -2222.411217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.411217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.997578 (E_RNA) where: Base-Base interactions energy: -1476.186 where: short stacking energy: -692.607 Base-Backbone interact. energy: -0.806 local terms energy: -746.005898 where: bonds (distance) C4'-P energy: -163.551 bonds (distance) P-C4' energy: -152.866 flat angles C4'-P-C4' energy: -156.021 flat angles P-C4'-P energy: -116.831 tors. eta vs tors. theta energy: -156.737 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: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -2095.254828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.254828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.692459 (E_RNA) where: Base-Base interactions energy: -1357.705 where: short stacking energy: -635.378 Base-Backbone interact. energy: 4.935 local terms energy: -743.922741 where: bonds (distance) C4'-P energy: -147.134 bonds (distance) P-C4' energy: -155.778 flat angles C4'-P-C4' energy: -171.330 flat angles P-C4'-P energy: -107.391 tors. eta vs tors. theta energy: -162.290 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: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1910.340325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.340325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.744978 (E_RNA) where: Base-Base interactions energy: -1277.047 where: short stacking energy: -579.661 Base-Backbone interact. energy: -3.604 local terms energy: -630.093701 where: bonds (distance) C4'-P energy: -137.104 bonds (distance) P-C4' energy: -136.693 flat angles C4'-P-C4' energy: -137.124 flat angles P-C4'-P energy: -103.932 tors. eta vs tors. theta energy: -115.241 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: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1895.257974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.257974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.583486 (E_RNA) where: Base-Base interactions energy: -1259.203 where: short stacking energy: -553.734 Base-Backbone interact. energy: 5.752 local terms energy: -642.132856 where: bonds (distance) C4'-P energy: -139.152 bonds (distance) P-C4' energy: -142.268 flat angles C4'-P-C4' energy: -138.288 flat angles P-C4'-P energy: -99.185 tors. eta vs tors. theta energy: -123.240 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: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -1471.639103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.639103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.147866 (E_RNA) where: Base-Base interactions energy: -913.904 where: short stacking energy: -430.027 Base-Backbone interact. energy: 3.011 local terms energy: -561.254970 where: bonds (distance) C4'-P energy: -119.049 bonds (distance) P-C4' energy: -147.210 flat angles C4'-P-C4' energy: -144.377 flat angles P-C4'-P energy: -89.543 tors. eta vs tors. theta energy: -61.076 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: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1370.759386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.759386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.847956 (E_RNA) where: Base-Base interactions energy: -847.622 where: short stacking energy: -413.276 Base-Backbone interact. energy: 0.069 local terms energy: -524.294944 where: bonds (distance) C4'-P energy: -135.694 bonds (distance) P-C4' energy: -121.717 flat angles C4'-P-C4' energy: -154.826 flat angles P-C4'-P energy: -59.447 tors. eta vs tors. theta energy: -52.610 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: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -1285.319016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.319016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.416975 (E_RNA) where: Base-Base interactions energy: -741.488 where: short stacking energy: -365.624 Base-Backbone interact. energy: -0.546 local terms energy: -544.382605 where: bonds (distance) C4'-P energy: -145.461 bonds (distance) P-C4' energy: -140.509 flat angles C4'-P-C4' energy: -119.941 flat angles P-C4'-P energy: -76.528 tors. eta vs tors. theta energy: -61.945 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: 46 Temperature: 0.900000 Total energy: -2586.101103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.101103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.849849 (E_RNA) where: Base-Base interactions energy: -1711.409 where: short stacking energy: -810.794 Base-Backbone interact. energy: -1.460 local terms energy: -873.980530 where: bonds (distance) C4'-P energy: -167.046 bonds (distance) P-C4' energy: -163.198 flat angles C4'-P-C4' energy: -197.098 flat angles P-C4'-P energy: -128.547 tors. eta vs tors. theta energy: -218.091 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: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -2510.242061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.242061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.693155 (E_RNA) where: Base-Base interactions energy: -1668.997 where: short stacking energy: -775.213 Base-Backbone interact. energy: -3.221 local terms energy: -838.475533 where: bonds (distance) C4'-P energy: -151.806 bonds (distance) P-C4' energy: -166.622 flat angles C4'-P-C4' energy: -172.613 flat angles P-C4'-P energy: -131.131 tors. eta vs tors. theta energy: -216.305 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: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -2374.929786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.929786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.571064 (E_RNA) where: Base-Base interactions energy: -1544.748 where: short stacking energy: -765.048 Base-Backbone interact. energy: 1.254 local terms energy: -832.076888 where: bonds (distance) C4'-P energy: -162.326 bonds (distance) P-C4' energy: -172.181 flat angles C4'-P-C4' energy: -179.779 flat angles P-C4'-P energy: -114.096 tors. eta vs tors. theta energy: -203.695 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: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -2281.306442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.306442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.539898 (E_RNA) where: Base-Base interactions energy: -1501.690 where: short stacking energy: -723.729 Base-Backbone interact. energy: -2.410 local terms energy: -778.439709 where: bonds (distance) C4'-P energy: -155.284 bonds (distance) P-C4' energy: -151.211 flat angles C4'-P-C4' energy: -173.036 flat angles P-C4'-P energy: -102.811 tors. eta vs tors. theta energy: -196.098 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: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -2117.492381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.492381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.117027 (E_RNA) where: Base-Base interactions energy: -1407.344 where: short stacking energy: -661.013 Base-Backbone interact. energy: -0.381 local terms energy: -711.391932 where: bonds (distance) C4'-P energy: -141.420 bonds (distance) P-C4' energy: -153.869 flat angles C4'-P-C4' energy: -154.211 flat angles P-C4'-P energy: -97.413 tors. eta vs tors. theta energy: -164.479 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1966.016452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.016452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.320498 (E_RNA) where: Base-Base interactions energy: -1286.035 where: short stacking energy: -611.176 Base-Backbone interact. energy: 1.492 local terms energy: -681.777507 where: bonds (distance) C4'-P energy: -144.544 bonds (distance) P-C4' energy: -147.100 flat angles C4'-P-C4' energy: -168.636 flat angles P-C4'-P energy: -85.545 tors. eta vs tors. theta energy: -135.953 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: 7, replica: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1959.898219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.898219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.468462 (E_RNA) where: Base-Base interactions energy: -1320.372 where: short stacking energy: -582.927 Base-Backbone interact. energy: -3.574 local terms energy: -636.522361 where: bonds (distance) C4'-P energy: -148.002 bonds (distance) P-C4' energy: -131.386 flat angles C4'-P-C4' energy: -144.226 flat angles P-C4'-P energy: -76.603 tors. eta vs tors. theta energy: -136.304 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: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1467.049558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.049558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.067015 (E_RNA) where: Base-Base interactions energy: -912.700 where: short stacking energy: -432.668 Base-Backbone interact. energy: -3.838 local terms energy: -551.529114 where: bonds (distance) C4'-P energy: -130.792 bonds (distance) P-C4' energy: -137.815 flat angles C4'-P-C4' energy: -137.187 flat angles P-C4'-P energy: -79.087 tors. eta vs tors. theta energy: -66.648 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: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -1391.180843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.180843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.761245 (E_RNA) where: Base-Base interactions energy: -838.326 where: short stacking energy: -416.060 Base-Backbone interact. energy: -1.905 local terms energy: -552.530047 where: bonds (distance) C4'-P energy: -130.500 bonds (distance) P-C4' energy: -149.698 flat angles C4'-P-C4' energy: -129.882 flat angles P-C4'-P energy: -63.718 tors. eta vs tors. theta energy: -78.733 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -1270.540280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.540280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.203449 (E_RNA) where: Base-Base interactions energy: -776.485 where: short stacking energy: -368.296 Base-Backbone interact. energy: 3.377 local terms energy: -498.094497 where: bonds (distance) C4'-P energy: -157.020 bonds (distance) P-C4' energy: -118.741 flat angles C4'-P-C4' energy: -127.864 flat angles P-C4'-P energy: -50.233 tors. eta vs tors. theta energy: -44.237 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: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -2659.925333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.925333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.156042 (E_RNA) where: Base-Base interactions energy: -1815.928 where: short stacking energy: -824.539 Base-Backbone interact. energy: -0.373 local terms energy: -843.855543 where: bonds (distance) C4'-P energy: -150.931 bonds (distance) P-C4' energy: -174.674 flat angles C4'-P-C4' energy: -174.076 flat angles P-C4'-P energy: -120.734 tors. eta vs tors. theta energy: -223.440 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: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -2531.299034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.299034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.604794 (E_RNA) where: Base-Base interactions energy: -1695.806 where: short stacking energy: -766.110 Base-Backbone interact. energy: -2.617 local terms energy: -833.181964 where: bonds (distance) C4'-P energy: -154.475 bonds (distance) P-C4' energy: -165.700 flat angles C4'-P-C4' energy: -190.046 flat angles P-C4'-P energy: -112.448 tors. eta vs tors. theta energy: -210.514 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: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -2432.128257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.128257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.453208 (E_RNA) where: Base-Base interactions energy: -1617.158 where: short stacking energy: -764.002 Base-Backbone interact. energy: -4.293 local terms energy: -811.003099 where: bonds (distance) C4'-P energy: -140.980 bonds (distance) P-C4' energy: -152.111 flat angles C4'-P-C4' energy: -172.132 flat angles P-C4'-P energy: -124.717 tors. eta vs tors. theta energy: -221.064 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: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -2349.591800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.591800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.788256 (E_RNA) where: Base-Base interactions energy: -1560.852 where: short stacking energy: -720.226 Base-Backbone interact. energy: 1.009 local terms energy: -789.945506 where: bonds (distance) C4'-P energy: -149.370 bonds (distance) P-C4' energy: -170.138 flat angles C4'-P-C4' energy: -181.325 flat angles P-C4'-P energy: -110.212 tors. eta vs tors. theta energy: -178.900 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: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -2114.202327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.202327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.189234 (E_RNA) where: Base-Base interactions energy: -1392.834 where: short stacking energy: -649.151 Base-Backbone interact. energy: -4.179 local terms energy: -719.176089 where: bonds (distance) C4'-P energy: -134.557 bonds (distance) P-C4' energy: -152.129 flat angles C4'-P-C4' energy: -163.527 flat angles P-C4'-P energy: -96.676 tors. eta vs tors. theta energy: -172.288 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1992.241449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.241449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.817252 (E_RNA) where: Base-Base interactions energy: -1312.328 where: short stacking energy: -596.837 Base-Backbone interact. energy: -0.229 local terms energy: -680.260972 where: bonds (distance) C4'-P energy: -141.121 bonds (distance) P-C4' energy: -128.392 flat angles C4'-P-C4' energy: -163.803 flat angles P-C4'-P energy: -98.403 tors. eta vs tors. theta energy: -148.541 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: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1914.315497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.315497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.175446 (E_RNA) where: Base-Base interactions energy: -1244.964 where: short stacking energy: -565.513 Base-Backbone interact. energy: -2.089 local terms energy: -668.122853 where: bonds (distance) C4'-P energy: -133.663 bonds (distance) P-C4' energy: -147.628 flat angles C4'-P-C4' energy: -147.340 flat angles P-C4'-P energy: -100.067 tors. eta vs tors. theta energy: -139.426 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: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -1471.194209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.194209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.775743 (E_RNA) where: Base-Base interactions energy: -900.896 where: short stacking energy: -438.133 Base-Backbone interact. energy: 3.042 local terms energy: -573.920944 where: bonds (distance) C4'-P energy: -128.998 bonds (distance) P-C4' energy: -147.326 flat angles C4'-P-C4' energy: -132.739 flat angles P-C4'-P energy: -97.597 tors. eta vs tors. theta energy: -67.261 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: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -1413.958239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.958239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.371870 (E_RNA) where: Base-Base interactions energy: -868.646 where: short stacking energy: -418.492 Base-Backbone interact. energy: -2.815 local terms energy: -542.910954 where: bonds (distance) C4'-P energy: -123.298 bonds (distance) P-C4' energy: -143.846 flat angles C4'-P-C4' energy: -132.443 flat angles P-C4'-P energy: -92.440 tors. eta vs tors. theta energy: -50.884 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: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -1270.374508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.374508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.723945 (E_RNA) where: Base-Base interactions energy: -761.871 where: short stacking energy: -388.544 Base-Backbone interact. energy: -2.469 local terms energy: -506.384624 where: bonds (distance) C4'-P energy: -117.544 bonds (distance) P-C4' energy: -124.334 flat angles C4'-P-C4' energy: -126.856 flat angles P-C4'-P energy: -74.287 tors. eta vs tors. theta energy: -63.365 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: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -2678.368733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.368733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.525923 (E_RNA) where: Base-Base interactions energy: -1809.076 where: short stacking energy: -814.189 Base-Backbone interact. energy: -0.043 local terms energy: -869.407265 where: bonds (distance) C4'-P energy: -158.185 bonds (distance) P-C4' energy: -170.737 flat angles C4'-P-C4' energy: -193.184 flat angles P-C4'-P energy: -126.878 tors. eta vs tors. theta energy: -220.423 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -2540.950769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.950769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.152491 (E_RNA) where: Base-Base interactions energy: -1704.575 where: short stacking energy: -788.326 Base-Backbone interact. energy: -3.470 local terms energy: -833.108101 where: bonds (distance) C4'-P energy: -164.262 bonds (distance) P-C4' energy: -157.799 flat angles C4'-P-C4' energy: -163.294 flat angles P-C4'-P energy: -126.262 tors. eta vs tors. theta energy: -221.490 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: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -2438.444614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.444614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.180099 (E_RNA) where: Base-Base interactions energy: -1618.823 where: short stacking energy: -760.775 Base-Backbone interact. energy: -2.821 local terms energy: -817.536210 where: bonds (distance) C4'-P energy: -155.141 bonds (distance) P-C4' energy: -146.070 flat angles C4'-P-C4' energy: -187.333 flat angles P-C4'-P energy: -116.403 tors. eta vs tors. theta energy: -212.590 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: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -2403.604005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.604005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.645018 (E_RNA) where: Base-Base interactions energy: -1651.264 where: short stacking energy: -752.725 Base-Backbone interact. energy: -2.337 local terms energy: -751.043178 where: bonds (distance) C4'-P energy: -152.333 bonds (distance) P-C4' energy: -127.486 flat angles C4'-P-C4' energy: -165.900 flat angles P-C4'-P energy: -109.613 tors. eta vs tors. theta energy: -195.711 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: 48 Temperature: 1.100000 Total energy: -2140.702404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.702404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.144355 (E_RNA) where: Base-Base interactions energy: -1405.430 where: short stacking energy: -673.403 Base-Backbone interact. energy: -0.884 local terms energy: -736.830418 where: bonds (distance) C4'-P energy: -148.528 bonds (distance) P-C4' energy: -163.477 flat angles C4'-P-C4' energy: -142.064 flat angles P-C4'-P energy: -106.287 tors. eta vs tors. theta energy: -176.474 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1983.228177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.228177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.780382 (E_RNA) where: Base-Base interactions energy: -1317.982 where: short stacking energy: -576.239 Base-Backbone interact. energy: -1.343 local terms energy: -664.454976 where: bonds (distance) C4'-P energy: -129.980 bonds (distance) P-C4' energy: -154.207 flat angles C4'-P-C4' energy: -152.364 flat angles P-C4'-P energy: -108.910 tors. eta vs tors. theta energy: -118.994 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: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1922.726452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.726452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.737990 (E_RNA) where: Base-Base interactions energy: -1247.962 where: short stacking energy: -561.615 Base-Backbone interact. energy: 3.276 local terms energy: -679.051711 where: bonds (distance) C4'-P energy: -149.004 bonds (distance) P-C4' energy: -144.680 flat angles C4'-P-C4' energy: -158.450 flat angles P-C4'-P energy: -95.494 tors. eta vs tors. theta energy: -131.424 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: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -1441.373079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.373079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.076007 (E_RNA) where: Base-Base interactions energy: -881.487 where: short stacking energy: -424.686 Base-Backbone interact. energy: 0.104 local terms energy: -560.693113 where: bonds (distance) C4'-P energy: -127.872 bonds (distance) P-C4' energy: -141.169 flat angles C4'-P-C4' energy: -136.784 flat angles P-C4'-P energy: -87.612 tors. eta vs tors. theta energy: -67.256 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: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -1338.695609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.695609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.825863 (E_RNA) where: Base-Base interactions energy: -814.688 where: short stacking energy: -404.664 Base-Backbone interact. energy: 3.133 local terms energy: -528.270309 where: bonds (distance) C4'-P energy: -119.005 bonds (distance) P-C4' energy: -129.656 flat angles C4'-P-C4' energy: -152.455 flat angles P-C4'-P energy: -77.051 tors. eta vs tors. theta energy: -50.104 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: 10, replica: 2 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -1259.909716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.909716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.776551 (E_RNA) where: Base-Base interactions energy: -768.815 where: short stacking energy: -385.765 Base-Backbone interact. energy: 1.104 local terms energy: -494.066244 where: bonds (distance) C4'-P energy: -131.676 bonds (distance) P-C4' energy: -133.874 flat angles C4'-P-C4' energy: -122.199 flat angles P-C4'-P energy: -64.370 tors. eta vs tors. theta energy: -41.946 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -2638.693761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.693761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.298609 (E_RNA) where: Base-Base interactions energy: -1755.774 where: short stacking energy: -824.726 Base-Backbone interact. energy: -2.420 local terms energy: -881.105410 where: bonds (distance) C4'-P energy: -175.029 bonds (distance) P-C4' energy: -167.908 flat angles C4'-P-C4' energy: -190.439 flat angles P-C4'-P energy: -131.287 tors. eta vs tors. theta energy: -216.442 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: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -2574.930020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.930020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.563142 (E_RNA) where: Base-Base interactions energy: -1714.811 where: short stacking energy: -803.629 Base-Backbone interact. energy: -4.941 local terms energy: -855.811288 where: bonds (distance) C4'-P energy: -169.576 bonds (distance) P-C4' energy: -144.828 flat angles C4'-P-C4' energy: -198.059 flat angles P-C4'-P energy: -120.185 tors. eta vs tors. theta energy: -223.163 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: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -2412.196210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.196210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.548117 (E_RNA) where: Base-Base interactions energy: -1590.083 where: short stacking energy: -778.724 Base-Backbone interact. energy: -2.251 local terms energy: -820.214012 where: bonds (distance) C4'-P energy: -157.117 bonds (distance) P-C4' energy: -147.543 flat angles C4'-P-C4' energy: -174.789 flat angles P-C4'-P energy: -129.284 tors. eta vs tors. theta energy: -211.481 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: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -2394.675396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.675396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.308773 (E_RNA) where: Base-Base interactions energy: -1603.223 where: short stacking energy: -726.720 Base-Backbone interact. energy: -1.182 local terms energy: -790.903740 where: bonds (distance) C4'-P energy: -149.214 bonds (distance) P-C4' energy: -159.640 flat angles C4'-P-C4' energy: -180.162 flat angles P-C4'-P energy: -116.532 tors. eta vs tors. theta energy: -185.355 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: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -2138.085664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.085664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.802722 (E_RNA) where: Base-Base interactions energy: -1403.078 where: short stacking energy: -653.715 Base-Backbone interact. energy: -1.168 local terms energy: -736.557202 where: bonds (distance) C4'-P energy: -162.667 bonds (distance) P-C4' energy: -149.133 flat angles C4'-P-C4' energy: -161.368 flat angles P-C4'-P energy: -93.132 tors. eta vs tors. theta energy: -170.257 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -2050.224837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.224837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.521772 (E_RNA) where: Base-Base interactions energy: -1366.129 where: short stacking energy: -612.507 Base-Backbone interact. energy: -0.466 local terms energy: -683.926810 where: bonds (distance) C4'-P energy: -139.912 bonds (distance) P-C4' energy: -136.043 flat angles C4'-P-C4' energy: -167.553 flat angles P-C4'-P energy: -104.192 tors. eta vs tors. theta energy: -136.227 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: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1873.364071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.364071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.861132 (E_RNA) where: Base-Base interactions energy: -1202.646 where: short stacking energy: -545.406 Base-Backbone interact. energy: -3.851 local terms energy: -667.363881 where: bonds (distance) C4'-P energy: -156.503 bonds (distance) P-C4' energy: -154.859 flat angles C4'-P-C4' energy: -151.577 flat angles P-C4'-P energy: -86.115 tors. eta vs tors. theta energy: -118.309 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: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -1443.654910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.654910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.346856 (E_RNA) where: Base-Base interactions energy: -878.332 where: short stacking energy: -401.402 Base-Backbone interact. energy: -4.492 local terms energy: -561.522568 where: bonds (distance) C4'-P energy: -142.437 bonds (distance) P-C4' energy: -140.950 flat angles C4'-P-C4' energy: -140.428 flat angles P-C4'-P energy: -79.558 tors. eta vs tors. theta energy: -58.148 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: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -1349.207694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.207694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.112342 (E_RNA) where: Base-Base interactions energy: -820.618 where: short stacking energy: -392.305 Base-Backbone interact. energy: -0.273 local terms energy: -529.220869 where: bonds (distance) C4'-P energy: -133.152 bonds (distance) P-C4' energy: -140.128 flat angles C4'-P-C4' energy: -121.647 flat angles P-C4'-P energy: -91.767 tors. eta vs tors. theta energy: -42.526 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: 10, replica: 2 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -1295.744142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.744142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.290811 (E_RNA) where: Base-Base interactions energy: -779.954 where: short stacking energy: -371.393 Base-Backbone interact. energy: 1.724 local terms energy: -518.060311 where: bonds (distance) C4'-P energy: -115.160 bonds (distance) P-C4' energy: -154.747 flat angles C4'-P-C4' energy: -123.498 flat angles P-C4'-P energy: -78.308 tors. eta vs tors. theta energy: -46.347 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: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -2667.972457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.972457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.125447 (E_RNA) where: Base-Base interactions energy: -1798.476 where: short stacking energy: -811.723 Base-Backbone interact. energy: -4.317 local terms energy: -865.333183 where: bonds (distance) C4'-P energy: -177.404 bonds (distance) P-C4' energy: -169.188 flat angles C4'-P-C4' energy: -168.963 flat angles P-C4'-P energy: -119.082 tors. eta vs tors. theta energy: -230.697 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: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -2537.204639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.204639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.613329 (E_RNA) where: Base-Base interactions energy: -1732.699 where: short stacking energy: -794.718 Base-Backbone interact. energy: -4.380 local terms energy: -800.534417 where: bonds (distance) C4'-P energy: -123.740 bonds (distance) P-C4' energy: -171.127 flat angles C4'-P-C4' energy: -176.754 flat angles P-C4'-P energy: -117.531 tors. eta vs tors. theta energy: -211.382 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -2400.834715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.834715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.045901 (E_RNA) where: Base-Base interactions energy: -1562.774 where: short stacking energy: -744.692 Base-Backbone interact. energy: -2.485 local terms energy: -835.786895 where: bonds (distance) C4'-P energy: -173.214 bonds (distance) P-C4' energy: -166.938 flat angles C4'-P-C4' energy: -183.783 flat angles P-C4'-P energy: -115.840 tors. eta vs tors. theta energy: -196.012 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: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -2374.598026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.598026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.958208 (E_RNA) where: Base-Base interactions energy: -1582.418 where: short stacking energy: -749.136 Base-Backbone interact. energy: -2.011 local terms energy: -790.528600 where: bonds (distance) C4'-P energy: -161.804 bonds (distance) P-C4' energy: -165.567 flat angles C4'-P-C4' energy: -163.755 flat angles P-C4'-P energy: -106.514 tors. eta vs tors. theta energy: -192.888 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: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -2099.829674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.829674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.081006 (E_RNA) where: Base-Base interactions energy: -1359.420 where: short stacking energy: -613.993 Base-Backbone interact. energy: -4.244 local terms energy: -736.417214 where: bonds (distance) C4'-P energy: -151.463 bonds (distance) P-C4' energy: -143.337 flat angles C4'-P-C4' energy: -170.705 flat angles P-C4'-P energy: -104.883 tors. eta vs tors. theta energy: -166.030 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: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -2009.250775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.250775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.022178 (E_RNA) where: Base-Base interactions energy: -1318.152 where: short stacking energy: -610.448 Base-Backbone interact. energy: -2.551 local terms energy: -689.319188 where: bonds (distance) C4'-P energy: -133.320 bonds (distance) P-C4' energy: -154.936 flat angles C4'-P-C4' energy: -166.664 flat angles P-C4'-P energy: -99.816 tors. eta vs tors. theta energy: -134.583 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: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1919.481968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.481968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.987621 (E_RNA) where: Base-Base interactions energy: -1254.921 where: short stacking energy: -598.793 Base-Backbone interact. energy: -2.265 local terms energy: -663.801591 where: bonds (distance) C4'-P energy: -122.384 bonds (distance) P-C4' energy: -128.967 flat angles C4'-P-C4' energy: -157.825 flat angles P-C4'-P energy: -95.318 tors. eta vs tors. theta energy: -159.308 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -1443.306192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.306192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.895275 (E_RNA) where: Base-Base interactions energy: -891.532 where: short stacking energy: -416.240 Base-Backbone interact. energy: -1.443 local terms energy: -551.920107 where: bonds (distance) C4'-P energy: -167.046 bonds (distance) P-C4' energy: -118.363 flat angles C4'-P-C4' energy: -114.611 flat angles P-C4'-P energy: -81.537 tors. eta vs tors. theta energy: -70.363 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: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -1298.039402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.039402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.406163 (E_RNA) where: Base-Base interactions energy: -785.877 where: short stacking energy: -410.166 Base-Backbone interact. energy: 3.965 local terms energy: -517.494600 where: bonds (distance) C4'-P energy: -142.045 bonds (distance) P-C4' energy: -141.496 flat angles C4'-P-C4' energy: -133.467 flat angles P-C4'-P energy: -53.032 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -1295.960736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.960736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.391773 (E_RNA) where: Base-Base interactions energy: -799.907 where: short stacking energy: -361.305 Base-Backbone interact. energy: 0.381 local terms energy: -497.865592 where: bonds (distance) C4'-P energy: -123.999 bonds (distance) P-C4' energy: -141.316 flat angles C4'-P-C4' energy: -133.949 flat angles P-C4'-P energy: -61.754 tors. eta vs tors. theta energy: -36.848 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: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -2665.913332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.913332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.571646 (E_RNA) where: Base-Base interactions energy: -1793.010 where: short stacking energy: -800.681 Base-Backbone interact. energy: -4.976 local terms energy: -868.585537 where: bonds (distance) C4'-P energy: -165.256 bonds (distance) P-C4' energy: -175.439 flat angles C4'-P-C4' energy: -185.885 flat angles P-C4'-P energy: -112.844 tors. eta vs tors. theta energy: -229.161 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: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -2566.388605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.388605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.665718 (E_RNA) where: Base-Base interactions energy: -1711.193 where: short stacking energy: -793.046 Base-Backbone interact. energy: -3.607 local terms energy: -851.865139 where: bonds (distance) C4'-P energy: -163.025 bonds (distance) P-C4' energy: -162.250 flat angles C4'-P-C4' energy: -188.312 flat angles P-C4'-P energy: -126.472 tors. eta vs tors. theta energy: -211.806 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: 3, replica: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -2459.375699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.375699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.800033 (E_RNA) where: Base-Base interactions energy: -1626.703 where: short stacking energy: -773.790 Base-Backbone interact. energy: -1.579 local terms energy: -831.517747 where: bonds (distance) C4'-P energy: -156.210 bonds (distance) P-C4' energy: -162.831 flat angles C4'-P-C4' energy: -175.527 flat angles P-C4'-P energy: -117.381 tors. eta vs tors. theta energy: -219.569 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: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -2351.521953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.521953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.832383 (E_RNA) where: Base-Base interactions energy: -1568.046 where: short stacking energy: -707.811 Base-Backbone interact. energy: -6.359 local terms energy: -777.428089 where: bonds (distance) C4'-P energy: -142.001 bonds (distance) P-C4' energy: -150.438 flat angles C4'-P-C4' energy: -179.049 flat angles P-C4'-P energy: -126.386 tors. eta vs tors. theta energy: -179.554 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: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -2109.591814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.591814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.218886 (E_RNA) where: Base-Base interactions energy: -1366.057 where: short stacking energy: -644.014 Base-Backbone interact. energy: -3.480 local terms energy: -740.682546 where: bonds (distance) C4'-P energy: -129.285 bonds (distance) P-C4' energy: -153.169 flat angles C4'-P-C4' energy: -164.782 flat angles P-C4'-P energy: -116.824 tors. eta vs tors. theta energy: -176.623 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: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -2012.415485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.415485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.715691 (E_RNA) where: Base-Base interactions energy: -1322.438 where: short stacking energy: -607.864 Base-Backbone interact. energy: 1.638 local terms energy: -691.915711 where: bonds (distance) C4'-P energy: -138.993 bonds (distance) P-C4' energy: -149.439 flat angles C4'-P-C4' energy: -161.422 flat angles P-C4'-P energy: -105.311 tors. eta vs tors. theta energy: -136.751 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: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1911.444005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.444005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.508250 (E_RNA) where: Base-Base interactions energy: -1230.574 where: short stacking energy: -555.162 Base-Backbone interact. energy: -1.858 local terms energy: -680.076014 where: bonds (distance) C4'-P energy: -147.024 bonds (distance) P-C4' energy: -130.558 flat angles C4'-P-C4' energy: -162.866 flat angles P-C4'-P energy: -105.145 tors. eta vs tors. theta energy: -134.483 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: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1494.966408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.966408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.639325 (E_RNA) where: Base-Base interactions energy: -917.004 where: short stacking energy: -456.934 Base-Backbone interact. energy: -0.900 local terms energy: -577.735902 where: bonds (distance) C4'-P energy: -132.626 bonds (distance) P-C4' energy: -128.007 flat angles C4'-P-C4' energy: -164.337 flat angles P-C4'-P energy: -84.514 tors. eta vs tors. theta energy: -68.252 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: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1334.231917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.231917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.619418 (E_RNA) where: Base-Base interactions energy: -775.400 where: short stacking energy: -411.704 Base-Backbone interact. energy: 0.049 local terms energy: -560.268510 where: bonds (distance) C4'-P energy: -147.082 bonds (distance) P-C4' energy: -130.341 flat angles C4'-P-C4' energy: -139.243 flat angles P-C4'-P energy: -71.997 tors. eta vs tors. theta energy: -71.605 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -1284.941454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.941454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.204140 (E_RNA) where: Base-Base interactions energy: -772.582 where: short stacking energy: -381.014 Base-Backbone interact. energy: -0.630 local terms energy: -512.991789 where: bonds (distance) C4'-P energy: -127.827 bonds (distance) P-C4' energy: -152.246 flat angles C4'-P-C4' energy: -124.730 flat angles P-C4'-P energy: -69.619 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -2666.425680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.425680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.890249 (E_RNA) where: Base-Base interactions energy: -1790.580 where: short stacking energy: -834.230 Base-Backbone interact. energy: -3.067 local terms energy: -873.243080 where: bonds (distance) C4'-P energy: -149.619 bonds (distance) P-C4' energy: -174.629 flat angles C4'-P-C4' energy: -189.137 flat angles P-C4'-P energy: -124.316 tors. eta vs tors. theta energy: -235.542 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: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -2556.963639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.963639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.355532 (E_RNA) where: Base-Base interactions energy: -1730.213 where: short stacking energy: -801.588 Base-Backbone interact. energy: -1.485 local terms energy: -825.656847 where: bonds (distance) C4'-P energy: -156.709 bonds (distance) P-C4' energy: -168.527 flat angles C4'-P-C4' energy: -188.410 flat angles P-C4'-P energy: -102.397 tors. eta vs tors. theta energy: -209.613 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: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -2487.153711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.153711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.706069 (E_RNA) where: Base-Base interactions energy: -1676.925 where: short stacking energy: -787.834 Base-Backbone interact. energy: -1.926 local terms energy: -808.855034 where: bonds (distance) C4'-P energy: -152.816 bonds (distance) P-C4' energy: -154.465 flat angles C4'-P-C4' energy: -172.343 flat angles P-C4'-P energy: -129.564 tors. eta vs tors. theta energy: -199.667 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: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -2389.414375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.414375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.845251 (E_RNA) where: Base-Base interactions energy: -1615.285 where: short stacking energy: -747.636 Base-Backbone interact. energy: 0.685 local terms energy: -775.245072 where: bonds (distance) C4'-P energy: -153.391 bonds (distance) P-C4' energy: -151.898 flat angles C4'-P-C4' energy: -172.566 flat angles P-C4'-P energy: -107.533 tors. eta vs tors. theta energy: -189.858 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: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -2147.947953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.947953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.512156 (E_RNA) where: Base-Base interactions energy: -1425.392 where: short stacking energy: -664.310 Base-Backbone interact. energy: -2.253 local terms energy: -720.867099 where: bonds (distance) C4'-P energy: -145.045 bonds (distance) P-C4' energy: -153.135 flat angles C4'-P-C4' energy: -153.544 flat angles P-C4'-P energy: -95.959 tors. eta vs tors. theta energy: -173.185 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: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -2016.401935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.401935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.786610 (E_RNA) where: Base-Base interactions energy: -1315.849 where: short stacking energy: -597.872 Base-Backbone interact. energy: -1.914 local terms energy: -699.023099 where: bonds (distance) C4'-P energy: -168.490 bonds (distance) P-C4' energy: -142.404 flat angles C4'-P-C4' energy: -157.269 flat angles P-C4'-P energy: -98.606 tors. eta vs tors. theta energy: -132.254 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: 52 Temperature: 1.200000 Total energy: -1937.812929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.812929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.296377 (E_RNA) where: Base-Base interactions energy: -1304.374 where: short stacking energy: -582.499 Base-Backbone interact. energy: -2.355 local terms energy: -631.567468 where: bonds (distance) C4'-P energy: -122.723 bonds (distance) P-C4' energy: -119.586 flat angles C4'-P-C4' energy: -170.219 flat angles P-C4'-P energy: -85.791 tors. eta vs tors. theta energy: -133.248 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: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1489.545530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.545530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.620364 (E_RNA) where: Base-Base interactions energy: -924.902 where: short stacking energy: -435.244 Base-Backbone interact. energy: 5.978 local terms energy: -571.696122 where: bonds (distance) C4'-P energy: -129.966 bonds (distance) P-C4' energy: -140.484 flat angles C4'-P-C4' energy: -141.923 flat angles P-C4'-P energy: -95.979 tors. eta vs tors. theta energy: -63.345 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: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -1372.069549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.069549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.752693 (E_RNA) where: Base-Base interactions energy: -840.259 where: short stacking energy: -415.261 Base-Backbone interact. energy: -2.656 local terms energy: -530.837598 where: bonds (distance) C4'-P energy: -131.444 bonds (distance) P-C4' energy: -144.752 flat angles C4'-P-C4' energy: -121.684 flat angles P-C4'-P energy: -62.940 tors. eta vs tors. theta energy: -70.018 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -1248.078673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.078673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.019848 (E_RNA) where: Base-Base interactions energy: -738.376 where: short stacking energy: -386.979 Base-Backbone interact. energy: -2.073 local terms energy: -508.571266 where: bonds (distance) C4'-P energy: -123.769 bonds (distance) P-C4' energy: -141.536 flat angles C4'-P-C4' energy: -129.450 flat angles P-C4'-P energy: -66.964 tors. eta vs tors. theta energy: -46.853 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: 53 Temperature: 0.900000 Total energy: -2658.385405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.385405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.574122 (E_RNA) where: Base-Base interactions energy: -1802.832 where: short stacking energy: -836.327 Base-Backbone interact. energy: -0.208 local terms energy: -855.534319 where: bonds (distance) C4'-P energy: -159.041 bonds (distance) P-C4' energy: -164.585 flat angles C4'-P-C4' energy: -180.327 flat angles P-C4'-P energy: -121.793 tors. eta vs tors. theta energy: -229.788 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: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -2526.600846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.600846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.352157 (E_RNA) where: Base-Base interactions energy: -1666.592 where: short stacking energy: -771.617 Base-Backbone interact. energy: -0.454 local terms energy: -860.306232 where: bonds (distance) C4'-P energy: -165.947 bonds (distance) P-C4' energy: -163.447 flat angles C4'-P-C4' energy: -187.690 flat angles P-C4'-P energy: -122.020 tors. eta vs tors. theta energy: -221.202 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: 3, replica: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -2458.010433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.010433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.193837 (E_RNA) where: Base-Base interactions energy: -1637.224 where: short stacking energy: -784.921 Base-Backbone interact. energy: -4.047 local terms energy: -816.922857 where: bonds (distance) C4'-P energy: -152.558 bonds (distance) P-C4' energy: -159.234 flat angles C4'-P-C4' energy: -179.018 flat angles P-C4'-P energy: -117.125 tors. eta vs tors. theta energy: -208.988 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: 53 Temperature: 1.050000 Total energy: -2350.146199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.146199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.925726 (E_RNA) where: Base-Base interactions energy: -1577.364 where: short stacking energy: -714.918 Base-Backbone interact. energy: -3.917 local terms energy: -769.645064 where: bonds (distance) C4'-P energy: -160.613 bonds (distance) P-C4' energy: -151.722 flat angles C4'-P-C4' energy: -162.443 flat angles P-C4'-P energy: -107.352 tors. eta vs tors. theta energy: -187.516 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: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -2109.113393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.113393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.451400 (E_RNA) where: Base-Base interactions energy: -1370.744 where: short stacking energy: -645.965 Base-Backbone interact. energy: -2.152 local terms energy: -737.554633 where: bonds (distance) C4'-P energy: -160.840 bonds (distance) P-C4' energy: -149.867 flat angles C4'-P-C4' energy: -162.283 flat angles P-C4'-P energy: -97.950 tors. eta vs tors. theta energy: -166.616 Dist. restrs. and SS energy: 1.338 (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: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -2036.334420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.334420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.938549 (E_RNA) where: Base-Base interactions energy: -1341.301 where: short stacking energy: -608.235 Base-Backbone interact. energy: -1.589 local terms energy: -694.049285 where: bonds (distance) C4'-P energy: -146.117 bonds (distance) P-C4' energy: -140.409 flat angles C4'-P-C4' energy: -155.556 flat angles P-C4'-P energy: -98.341 tors. eta vs tors. theta energy: -153.626 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: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1976.051434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.051434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.731053 (E_RNA) where: Base-Base interactions energy: -1299.653 where: short stacking energy: -596.299 Base-Backbone interact. energy: 0.340 local terms energy: -677.418289 where: bonds (distance) C4'-P energy: -143.167 bonds (distance) P-C4' energy: -140.589 flat angles C4'-P-C4' energy: -153.769 flat angles P-C4'-P energy: -102.220 tors. eta vs tors. theta energy: -137.673 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: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1528.319890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.319890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.057434 (E_RNA) where: Base-Base interactions energy: -981.086 where: short stacking energy: -461.915 Base-Backbone interact. energy: 5.431 local terms energy: -553.402228 where: bonds (distance) C4'-P energy: -122.115 bonds (distance) P-C4' energy: -139.340 flat angles C4'-P-C4' energy: -133.748 flat angles P-C4'-P energy: -80.139 tors. eta vs tors. theta energy: -78.059 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: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -1429.349162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.349162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.351501 (E_RNA) where: Base-Base interactions energy: -896.821 where: short stacking energy: -413.575 Base-Backbone interact. energy: 0.101 local terms energy: -533.630809 where: bonds (distance) C4'-P energy: -122.330 bonds (distance) P-C4' energy: -143.304 flat angles C4'-P-C4' energy: -150.451 flat angles P-C4'-P energy: -60.050 tors. eta vs tors. theta energy: -57.496 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: 10, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -1218.936570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.936570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.747845 (E_RNA) where: Base-Base interactions energy: -749.609 where: short stacking energy: -377.449 Base-Backbone interact. energy: 0.230 local terms energy: -470.368343 where: bonds (distance) C4'-P energy: -129.646 bonds (distance) P-C4' energy: -127.650 flat angles C4'-P-C4' energy: -118.930 flat angles P-C4'-P energy: -52.966 tors. eta vs tors. theta energy: -41.176 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: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -2687.541903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.541903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.653067 (E_RNA) where: Base-Base interactions energy: -1823.644 where: short stacking energy: -852.353 Base-Backbone interact. energy: -2.358 local terms energy: -861.651469 where: bonds (distance) C4'-P energy: -175.868 bonds (distance) P-C4' energy: -154.440 flat angles C4'-P-C4' energy: -181.201 flat angles P-C4'-P energy: -118.477 tors. eta vs tors. theta energy: -231.666 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: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -2583.096343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.096343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.327024 (E_RNA) where: Base-Base interactions energy: -1738.956 where: short stacking energy: -805.109 Base-Backbone interact. energy: -4.890 local terms energy: -839.480571 where: bonds (distance) C4'-P energy: -159.252 bonds (distance) P-C4' energy: -159.628 flat angles C4'-P-C4' energy: -176.784 flat angles P-C4'-P energy: -115.516 tors. eta vs tors. theta energy: -228.301 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: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -2478.691150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.691150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.849929 (E_RNA) where: Base-Base interactions energy: -1631.673 where: short stacking energy: -772.742 Base-Backbone interact. energy: -2.712 local terms energy: -844.464856 where: bonds (distance) C4'-P energy: -151.250 bonds (distance) P-C4' energy: -166.902 flat angles C4'-P-C4' energy: -188.555 flat angles P-C4'-P energy: -116.689 tors. eta vs tors. theta energy: -221.070 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -2360.510500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.510500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.954316 (E_RNA) where: Base-Base interactions energy: -1590.799 where: short stacking energy: -722.862 Base-Backbone interact. energy: -3.562 local terms energy: -766.593719 where: bonds (distance) C4'-P energy: -119.806 bonds (distance) P-C4' energy: -164.928 flat angles C4'-P-C4' energy: -169.675 flat angles P-C4'-P energy: -116.133 tors. eta vs tors. theta energy: -196.052 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: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -2096.466786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.466786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.293754 (E_RNA) where: Base-Base interactions energy: -1364.371 where: short stacking energy: -646.854 Base-Backbone interact. energy: -0.362 local terms energy: -732.560376 where: bonds (distance) C4'-P energy: -154.897 bonds (distance) P-C4' energy: -139.770 flat angles C4'-P-C4' energy: -153.583 flat angles P-C4'-P energy: -106.774 tors. eta vs tors. theta energy: -177.538 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: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -2010.969122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.969122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.407171 (E_RNA) where: Base-Base interactions energy: -1346.528 where: short stacking energy: -595.561 Base-Backbone interact. energy: 0.210 local terms energy: -665.089473 where: bonds (distance) C4'-P energy: -134.379 bonds (distance) P-C4' energy: -146.353 flat angles C4'-P-C4' energy: -152.125 flat angles P-C4'-P energy: -84.439 tors. eta vs tors. theta energy: -147.794 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: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1945.632770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.632770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.017134 (E_RNA) where: Base-Base interactions energy: -1297.222 where: short stacking energy: -598.262 Base-Backbone interact. energy: 0.513 local terms energy: -649.308833 where: bonds (distance) C4'-P energy: -133.990 bonds (distance) P-C4' energy: -142.461 flat angles C4'-P-C4' energy: -138.290 flat angles P-C4'-P energy: -86.289 tors. eta vs tors. theta energy: -148.278 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: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -1553.648863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.648863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.586115 (E_RNA) where: Base-Base interactions energy: -972.275 where: short stacking energy: -465.578 Base-Backbone interact. energy: 1.650 local terms energy: -583.960775 where: bonds (distance) C4'-P energy: -138.738 bonds (distance) P-C4' energy: -134.059 flat angles C4'-P-C4' energy: -125.142 flat angles P-C4'-P energy: -106.966 tors. eta vs tors. theta energy: -79.056 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -1388.716999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.716999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.235013 (E_RNA) where: Base-Base interactions energy: -856.513 where: short stacking energy: -405.382 Base-Backbone interact. energy: -1.709 local terms energy: -532.012746 where: bonds (distance) C4'-P energy: -125.711 bonds (distance) P-C4' energy: -151.443 flat angles C4'-P-C4' energy: -119.859 flat angles P-C4'-P energy: -88.060 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -1250.812891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.812891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.062714 (E_RNA) where: Base-Base interactions energy: -743.716 where: short stacking energy: -383.627 Base-Backbone interact. energy: -1.543 local terms energy: -506.804305 where: bonds (distance) C4'-P energy: -140.183 bonds (distance) P-C4' energy: -131.703 flat angles C4'-P-C4' energy: -121.212 flat angles P-C4'-P energy: -64.605 tors. eta vs tors. theta energy: -49.101 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: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -2666.053999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.053999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.429258 (E_RNA) where: Base-Base interactions energy: -1795.386 where: short stacking energy: -843.555 Base-Backbone interact. energy: 6.622 local terms energy: -877.665575 where: bonds (distance) C4'-P energy: -167.173 bonds (distance) P-C4' energy: -161.164 flat angles C4'-P-C4' energy: -189.247 flat angles P-C4'-P energy: -125.390 tors. eta vs tors. theta energy: -234.692 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: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -2590.680832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.680832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.353235 (E_RNA) where: Base-Base interactions energy: -1739.851 where: short stacking energy: -809.537 Base-Backbone interact. energy: -5.195 local terms energy: -846.306466 where: bonds (distance) C4'-P energy: -156.359 bonds (distance) P-C4' energy: -164.619 flat angles C4'-P-C4' energy: -183.067 flat angles P-C4'-P energy: -120.549 tors. eta vs tors. theta energy: -221.713 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: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -2469.584268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.584268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.991227 (E_RNA) where: Base-Base interactions energy: -1672.363 where: short stacking energy: -797.620 Base-Backbone interact. energy: -0.331 local terms energy: -797.297134 where: bonds (distance) C4'-P energy: -129.333 bonds (distance) P-C4' energy: -170.270 flat angles C4'-P-C4' energy: -176.248 flat angles P-C4'-P energy: -103.905 tors. eta vs tors. theta energy: -217.540 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: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -2377.994759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.994759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.234826 (E_RNA) where: Base-Base interactions energy: -1592.863 where: short stacking energy: -736.223 Base-Backbone interact. energy: -0.000 local terms energy: -785.372130 where: bonds (distance) C4'-P energy: -150.605 bonds (distance) P-C4' energy: -149.816 flat angles C4'-P-C4' energy: -168.609 flat angles P-C4'-P energy: -123.762 tors. eta vs tors. theta energy: -192.581 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: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -2128.374741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.374741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.247535 (E_RNA) where: Base-Base interactions energy: -1423.880 where: short stacking energy: -646.490 Base-Backbone interact. energy: -1.269 local terms energy: -704.098793 where: bonds (distance) C4'-P energy: -141.650 bonds (distance) P-C4' energy: -142.652 flat angles C4'-P-C4' energy: -166.124 flat angles P-C4'-P energy: -79.818 tors. eta vs tors. theta energy: -173.855 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: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -2042.256348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.256348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.926208 (E_RNA) where: Base-Base interactions energy: -1297.715 where: short stacking energy: -587.160 Base-Backbone interact. energy: 3.389 local terms energy: -748.600143 where: bonds (distance) C4'-P energy: -162.854 bonds (distance) P-C4' energy: -156.645 flat angles C4'-P-C4' energy: -168.994 flat angles P-C4'-P energy: -107.309 tors. eta vs tors. theta energy: -152.798 Dist. restrs. and SS energy: 0.670 (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: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1940.183670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.183670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.738535 (E_RNA) where: Base-Base interactions energy: -1294.667 where: short stacking energy: -567.333 Base-Backbone interact. energy: -0.614 local terms energy: -645.457575 where: bonds (distance) C4'-P energy: -153.846 bonds (distance) P-C4' energy: -132.817 flat angles C4'-P-C4' energy: -152.532 flat angles P-C4'-P energy: -100.171 tors. eta vs tors. theta energy: -106.091 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: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1535.006226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.006226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.233908 (E_RNA) where: Base-Base interactions energy: -979.366 where: short stacking energy: -454.233 Base-Backbone interact. energy: 0.672 local terms energy: -556.539971 where: bonds (distance) C4'-P energy: -127.110 bonds (distance) P-C4' energy: -123.021 flat angles C4'-P-C4' energy: -131.701 flat angles P-C4'-P energy: -91.055 tors. eta vs tors. theta energy: -83.653 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: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1421.155816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.155816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.290195 (E_RNA) where: Base-Base interactions energy: -874.748 where: short stacking energy: -422.129 Base-Backbone interact. energy: 0.372 local terms energy: -547.914171 where: bonds (distance) C4'-P energy: -120.136 bonds (distance) P-C4' energy: -148.607 flat angles C4'-P-C4' energy: -148.764 flat angles P-C4'-P energy: -60.024 tors. eta vs tors. theta energy: -70.382 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -1373.690868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.690868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.641095 (E_RNA) where: Base-Base interactions energy: -843.134 where: short stacking energy: -389.107 Base-Backbone interact. energy: 2.634 local terms energy: -534.140683 where: bonds (distance) C4'-P energy: -132.026 bonds (distance) P-C4' energy: -146.501 flat angles C4'-P-C4' energy: -125.081 flat angles P-C4'-P energy: -82.175 tors. eta vs tors. theta energy: -48.357 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: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -2705.390949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.390949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.159536 (E_RNA) where: Base-Base interactions energy: -1827.004 where: short stacking energy: -835.922 Base-Backbone interact. energy: -1.282 local terms energy: -877.873290 where: bonds (distance) C4'-P energy: -167.850 bonds (distance) P-C4' energy: -161.846 flat angles C4'-P-C4' energy: -178.194 flat angles P-C4'-P energy: -136.431 tors. eta vs tors. theta energy: -233.553 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: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -2608.241825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.241825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.909202 (E_RNA) where: Base-Base interactions energy: -1747.152 where: short stacking energy: -803.853 Base-Backbone interact. energy: -5.946 local terms energy: -855.811273 where: bonds (distance) C4'-P energy: -162.817 bonds (distance) P-C4' energy: -170.362 flat angles C4'-P-C4' energy: -172.122 flat angles P-C4'-P energy: -129.682 tors. eta vs tors. theta energy: -220.828 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: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -2487.947769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.947769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.442320 (E_RNA) where: Base-Base interactions energy: -1641.660 where: short stacking energy: -805.542 Base-Backbone interact. energy: -0.471 local terms energy: -846.310989 where: bonds (distance) C4'-P energy: -159.627 bonds (distance) P-C4' energy: -160.123 flat angles C4'-P-C4' energy: -188.661 flat angles P-C4'-P energy: -117.354 tors. eta vs tors. theta energy: -220.546 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: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -2356.622727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.622727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.280545 (E_RNA) where: Base-Base interactions energy: -1588.339 where: short stacking energy: -701.986 Base-Backbone interact. energy: -1.883 local terms energy: -767.059102 where: bonds (distance) C4'-P energy: -156.780 bonds (distance) P-C4' energy: -145.684 flat angles C4'-P-C4' energy: -181.126 flat angles P-C4'-P energy: -100.931 tors. eta vs tors. theta energy: -182.537 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: 5, replica: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -2184.000439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.000439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.697752 (E_RNA) where: Base-Base interactions energy: -1467.659 where: short stacking energy: -674.184 Base-Backbone interact. energy: -3.917 local terms energy: -713.121484 where: bonds (distance) C4'-P energy: -154.109 bonds (distance) P-C4' energy: -152.232 flat angles C4'-P-C4' energy: -151.589 flat angles P-C4'-P energy: -79.626 tors. eta vs tors. theta energy: -175.566 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: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -2123.923916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.923916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.859926 (E_RNA) where: Base-Base interactions energy: -1399.030 where: short stacking energy: -638.861 Base-Backbone interact. energy: -3.367 local terms energy: -722.463387 where: bonds (distance) C4'-P energy: -130.903 bonds (distance) P-C4' energy: -151.250 flat angles C4'-P-C4' energy: -151.085 flat angles P-C4'-P energy: -114.675 tors. eta vs tors. theta energy: -174.551 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: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1877.904108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.904108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.163466 (E_RNA) where: Base-Base interactions energy: -1255.799 where: short stacking energy: -572.838 Base-Backbone interact. energy: -3.152 local terms energy: -619.212339 where: bonds (distance) C4'-P energy: -119.018 bonds (distance) P-C4' energy: -152.524 flat angles C4'-P-C4' energy: -140.171 flat angles P-C4'-P energy: -93.115 tors. eta vs tors. theta energy: -114.385 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: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -1528.654617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.654617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.559761 (E_RNA) where: Base-Base interactions energy: -976.042 where: short stacking energy: -452.784 Base-Backbone interact. energy: 2.689 local terms energy: -556.206458 where: bonds (distance) C4'-P energy: -146.166 bonds (distance) P-C4' energy: -142.209 flat angles C4'-P-C4' energy: -131.837 flat angles P-C4'-P energy: -80.462 tors. eta vs tors. theta energy: -55.532 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: 9, replica: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -1408.256451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.256451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.050636 (E_RNA) where: Base-Base interactions energy: -871.702 where: short stacking energy: -434.615 Base-Backbone interact. energy: 1.944 local terms energy: -539.292308 where: bonds (distance) C4'-P energy: -141.067 bonds (distance) P-C4' energy: -139.983 flat angles C4'-P-C4' energy: -124.784 flat angles P-C4'-P energy: -63.777 tors. eta vs tors. theta energy: -69.681 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: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -1272.057867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.057867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.895469 (E_RNA) where: Base-Base interactions energy: -786.995 where: short stacking energy: -384.384 Base-Backbone interact. energy: 11.685 local terms energy: -498.585369 where: bonds (distance) C4'-P energy: -117.185 bonds (distance) P-C4' energy: -118.192 flat angles C4'-P-C4' energy: -131.851 flat angles P-C4'-P energy: -78.859 tors. eta vs tors. theta energy: -52.498 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: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -2727.754806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.754806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.092598 (E_RNA) where: Base-Base interactions energy: -1852.939 where: short stacking energy: -869.027 Base-Backbone interact. energy: -5.727 local terms energy: -869.426092 where: bonds (distance) C4'-P energy: -157.294 bonds (distance) P-C4' energy: -163.964 flat angles C4'-P-C4' energy: -186.191 flat angles P-C4'-P energy: -131.860 tors. eta vs tors. theta energy: -230.117 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: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -2580.033083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.033083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.463246 (E_RNA) where: Base-Base interactions energy: -1729.508 where: short stacking energy: -813.351 Base-Backbone interact. energy: -0.894 local terms energy: -850.061963 where: bonds (distance) C4'-P energy: -162.896 bonds (distance) P-C4' energy: -175.573 flat angles C4'-P-C4' energy: -184.744 flat angles P-C4'-P energy: -114.061 tors. eta vs tors. theta energy: -212.787 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: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -2476.415124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.415124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.693374 (E_RNA) where: Base-Base interactions energy: -1657.490 where: short stacking energy: -777.362 Base-Backbone interact. energy: -1.997 local terms energy: -817.205918 where: bonds (distance) C4'-P energy: -152.680 bonds (distance) P-C4' energy: -162.587 flat angles C4'-P-C4' energy: -170.083 flat angles P-C4'-P energy: -115.000 tors. eta vs tors. theta energy: -216.856 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: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -2381.043496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.043496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.639475 (E_RNA) where: Base-Base interactions energy: -1617.308 where: short stacking energy: -711.109 Base-Backbone interact. energy: -1.466 local terms energy: -762.865559 where: bonds (distance) C4'-P energy: -148.580 bonds (distance) P-C4' energy: -154.233 flat angles C4'-P-C4' energy: -160.231 flat angles P-C4'-P energy: -117.690 tors. eta vs tors. theta energy: -182.132 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: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -2202.011312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.011312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.686018 (E_RNA) where: Base-Base interactions energy: -1457.691 where: short stacking energy: -655.899 Base-Backbone interact. energy: 2.355 local terms energy: -747.349142 where: bonds (distance) C4'-P energy: -141.584 bonds (distance) P-C4' energy: -141.901 flat angles C4'-P-C4' energy: -183.099 flat angles P-C4'-P energy: -119.232 tors. eta vs tors. theta energy: -161.533 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: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -2138.799207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.799207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.546354 (E_RNA) where: Base-Base interactions energy: -1473.453 where: short stacking energy: -641.330 Base-Backbone interact. energy: 2.289 local terms energy: -668.382498 where: bonds (distance) C4'-P energy: -137.948 bonds (distance) P-C4' energy: -158.748 flat angles C4'-P-C4' energy: -144.007 flat angles P-C4'-P energy: -82.794 tors. eta vs tors. theta energy: -144.885 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: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1909.461412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.461412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.686466 (E_RNA) where: Base-Base interactions energy: -1268.680 where: short stacking energy: -573.907 Base-Backbone interact. energy: -3.515 local terms energy: -638.490715 where: bonds (distance) C4'-P energy: -119.653 bonds (distance) P-C4' energy: -138.829 flat angles C4'-P-C4' energy: -151.896 flat angles P-C4'-P energy: -94.978 tors. eta vs tors. theta energy: -133.135 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: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -1541.685979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.685979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.850572 (E_RNA) where: Base-Base interactions energy: -983.546 where: short stacking energy: -457.148 Base-Backbone interact. energy: -2.100 local terms energy: -557.204527 where: bonds (distance) C4'-P energy: -137.062 bonds (distance) P-C4' energy: -133.720 flat angles C4'-P-C4' energy: -102.722 flat angles P-C4'-P energy: -110.259 tors. eta vs tors. theta energy: -73.442 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: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -1596.198716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.198716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.036893 (E_RNA) where: Base-Base interactions energy: -1033.878 where: short stacking energy: -507.189 Base-Backbone interact. energy: -1.467 local terms energy: -561.692416 where: bonds (distance) C4'-P energy: -123.120 bonds (distance) P-C4' energy: -127.631 flat angles C4'-P-C4' energy: -133.204 flat angles P-C4'-P energy: -85.599 tors. eta vs tors. theta energy: -92.138 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: 10, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -1194.776445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.776445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.228571 (E_RNA) where: Base-Base interactions energy: -707.021 where: short stacking energy: -352.059 Base-Backbone interact. energy: -3.624 local terms energy: -485.584083 where: bonds (distance) C4'-P energy: -120.819 bonds (distance) P-C4' energy: -142.244 flat angles C4'-P-C4' energy: -111.049 flat angles P-C4'-P energy: -83.860 tors. eta vs tors. theta energy: -27.613 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: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -2727.434459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.434459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.952639 (E_RNA) where: Base-Base interactions energy: -1847.021 where: short stacking energy: -853.075 Base-Backbone interact. energy: -3.320 local terms energy: -877.612162 where: bonds (distance) C4'-P energy: -162.242 bonds (distance) P-C4' energy: -161.743 flat angles C4'-P-C4' energy: -189.297 flat angles P-C4'-P energy: -118.858 tors. eta vs tors. theta energy: -245.472 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: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -2553.287248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.287248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.591149 (E_RNA) where: Base-Base interactions energy: -1719.133 where: short stacking energy: -797.266 Base-Backbone interact. energy: -1.045 local terms energy: -833.412652 where: bonds (distance) C4'-P energy: -152.440 bonds (distance) P-C4' energy: -162.680 flat angles C4'-P-C4' energy: -174.651 flat angles P-C4'-P energy: -122.567 tors. eta vs tors. theta energy: -221.075 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: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -2465.461353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.461353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.855147 (E_RNA) where: Base-Base interactions energy: -1664.758 where: short stacking energy: -796.613 Base-Backbone interact. energy: -2.484 local terms energy: -798.613551 where: bonds (distance) C4'-P energy: -146.970 bonds (distance) P-C4' energy: -150.521 flat angles C4'-P-C4' energy: -175.958 flat angles P-C4'-P energy: -108.227 tors. eta vs tors. theta energy: -216.938 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: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -2403.375227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.375227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.940093 (E_RNA) where: Base-Base interactions energy: -1592.402 where: short stacking energy: -740.466 Base-Backbone interact. energy: -1.866 local terms energy: -809.672801 where: bonds (distance) C4'-P energy: -147.880 bonds (distance) P-C4' energy: -160.516 flat angles C4'-P-C4' energy: -163.248 flat angles P-C4'-P energy: -124.304 tors. eta vs tors. theta energy: -213.725 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: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -2199.851426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.851426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.458919 (E_RNA) where: Base-Base interactions energy: -1485.830 where: short stacking energy: -691.606 Base-Backbone interact. energy: -3.087 local terms energy: -711.542438 where: bonds (distance) C4'-P energy: -145.356 bonds (distance) P-C4' energy: -138.704 flat angles C4'-P-C4' energy: -157.372 flat angles P-C4'-P energy: -98.930 tors. eta vs tors. theta energy: -171.181 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: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -2136.244050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.244050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.820352 (E_RNA) where: Base-Base interactions energy: -1440.784 where: short stacking energy: -618.574 Base-Backbone interact. energy: -0.167 local terms energy: -695.868948 where: bonds (distance) C4'-P energy: -139.691 bonds (distance) P-C4' energy: -144.705 flat angles C4'-P-C4' energy: -164.142 flat angles P-C4'-P energy: -101.043 tors. eta vs tors. theta energy: -146.288 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: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1934.891441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.891441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.655950 (E_RNA) where: Base-Base interactions energy: -1260.253 where: short stacking energy: -584.895 Base-Backbone interact. energy: 5.981 local terms energy: -681.383809 where: bonds (distance) C4'-P energy: -149.585 bonds (distance) P-C4' energy: -142.040 flat angles C4'-P-C4' energy: -153.037 flat angles P-C4'-P energy: -94.673 tors. eta vs tors. theta energy: -142.049 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: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1538.464856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.464856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.271654 (E_RNA) where: Base-Base interactions energy: -955.758 where: short stacking energy: -470.490 Base-Backbone interact. energy: -0.398 local terms energy: -583.115423 where: bonds (distance) C4'-P energy: -131.421 bonds (distance) P-C4' energy: -143.972 flat angles C4'-P-C4' energy: -136.029 flat angles P-C4'-P energy: -88.589 tors. eta vs tors. theta energy: -83.105 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: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1562.442253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.442253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.519877 (E_RNA) where: Base-Base interactions energy: -1005.263 where: short stacking energy: -455.685 Base-Backbone interact. energy: 4.943 local terms energy: -563.199709 where: bonds (distance) C4'-P energy: -121.825 bonds (distance) P-C4' energy: -131.970 flat angles C4'-P-C4' energy: -133.229 flat angles P-C4'-P energy: -108.188 tors. eta vs tors. theta energy: -67.988 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: 10, replica: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -1258.708514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.708514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.361446 (E_RNA) where: Base-Base interactions energy: -756.770 where: short stacking energy: -389.853 Base-Backbone interact. energy: -0.150 local terms energy: -502.441295 where: bonds (distance) C4'-P energy: -137.021 bonds (distance) P-C4' energy: -126.999 flat angles C4'-P-C4' energy: -122.146 flat angles P-C4'-P energy: -62.111 tors. eta vs tors. theta energy: -54.164 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: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -2696.088435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.088435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.882407 (E_RNA) where: Base-Base interactions energy: -1828.366 where: short stacking energy: -845.575 Base-Backbone interact. energy: -3.882 local terms energy: -864.633983 where: bonds (distance) C4'-P energy: -143.026 bonds (distance) P-C4' energy: -169.808 flat angles C4'-P-C4' energy: -191.736 flat angles P-C4'-P energy: -124.781 tors. eta vs tors. theta energy: -235.284 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: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -2578.611718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.611718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.555063 (E_RNA) where: Base-Base interactions energy: -1711.276 where: short stacking energy: -787.917 Base-Backbone interact. energy: -2.307 local terms energy: -865.972585 where: bonds (distance) C4'-P energy: -166.189 bonds (distance) P-C4' energy: -168.849 flat angles C4'-P-C4' energy: -183.509 flat angles P-C4'-P energy: -123.844 tors. eta vs tors. theta energy: -223.582 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: 3, replica: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -2493.263220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.263220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.735518 (E_RNA) where: Base-Base interactions energy: -1673.309 where: short stacking energy: -766.402 Base-Backbone interact. energy: -2.886 local terms energy: -817.540476 where: bonds (distance) C4'-P energy: -150.470 bonds (distance) P-C4' energy: -166.119 flat angles C4'-P-C4' energy: -185.264 flat angles P-C4'-P energy: -109.186 tors. eta vs tors. theta energy: -206.501 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: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -2435.239969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.239969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.464064 (E_RNA) where: Base-Base interactions energy: -1652.285 where: short stacking energy: -735.853 Base-Backbone interact. energy: 4.810 local terms energy: -787.989223 where: bonds (distance) C4'-P energy: -151.110 bonds (distance) P-C4' energy: -166.139 flat angles C4'-P-C4' energy: -174.839 flat angles P-C4'-P energy: -104.665 tors. eta vs tors. theta energy: -191.236 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: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -2233.870515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.870515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.676279 (E_RNA) where: Base-Base interactions energy: -1481.031 where: short stacking energy: -650.941 Base-Backbone interact. energy: -3.323 local terms energy: -750.322939 where: bonds (distance) C4'-P energy: -159.303 bonds (distance) P-C4' energy: -147.556 flat angles C4'-P-C4' energy: -171.119 flat angles P-C4'-P energy: -101.668 tors. eta vs tors. theta energy: -170.678 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: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -2139.276929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.276929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.219308 (E_RNA) where: Base-Base interactions energy: -1452.805 where: short stacking energy: -638.003 Base-Backbone interact. energy: 0.828 local terms energy: -688.242653 where: bonds (distance) C4'-P energy: -145.132 bonds (distance) P-C4' energy: -137.957 flat angles C4'-P-C4' energy: -142.173 flat angles P-C4'-P energy: -98.230 tors. eta vs tors. theta energy: -164.751 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: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1843.921278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.921278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.579173 (E_RNA) where: Base-Base interactions energy: -1202.949 where: short stacking energy: -544.291 Base-Backbone interact. energy: 4.540 local terms energy: -646.169706 where: bonds (distance) C4'-P energy: -119.029 bonds (distance) P-C4' energy: -161.326 flat angles C4'-P-C4' energy: -145.338 flat angles P-C4'-P energy: -101.229 tors. eta vs tors. theta energy: -119.248 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: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1682.111979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.111979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.126052 (E_RNA) where: Base-Base interactions energy: -1062.300 where: short stacking energy: -499.362 Base-Backbone interact. energy: -0.997 local terms energy: -619.829195 where: bonds (distance) C4'-P energy: -142.185 bonds (distance) P-C4' energy: -149.990 flat angles C4'-P-C4' energy: -150.205 flat angles P-C4'-P energy: -82.513 tors. eta vs tors. theta energy: -94.936 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: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -1486.687204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.687204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.663428 (E_RNA) where: Base-Base interactions energy: -951.369 where: short stacking energy: -454.493 Base-Backbone interact. energy: -2.937 local terms energy: -533.357638 where: bonds (distance) C4'-P energy: -126.267 bonds (distance) P-C4' energy: -127.127 flat angles C4'-P-C4' energy: -124.829 flat angles P-C4'-P energy: -76.952 tors. eta vs tors. theta energy: -78.182 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: 10, replica: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -1304.659561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.659561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.219393 (E_RNA) where: Base-Base interactions energy: -798.538 where: short stacking energy: -364.640 Base-Backbone interact. energy: 0.298 local terms energy: -506.979884 where: bonds (distance) C4'-P energy: -135.725 bonds (distance) P-C4' energy: -131.886 flat angles C4'-P-C4' energy: -115.855 flat angles P-C4'-P energy: -82.761 tors. eta vs tors. theta energy: -40.753 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: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -2675.700406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.700406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.055658 (E_RNA) where: Base-Base interactions energy: -1815.725 where: short stacking energy: -819.990 Base-Backbone interact. energy: -1.090 local terms energy: -859.240439 where: bonds (distance) C4'-P energy: -148.551 bonds (distance) P-C4' energy: -167.933 flat angles C4'-P-C4' energy: -172.279 flat angles P-C4'-P energy: -135.002 tors. eta vs tors. theta energy: -235.476 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: 60 Temperature: 0.950000 Total energy: -2590.620954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.620954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.053428 (E_RNA) where: Base-Base interactions energy: -1748.910 where: short stacking energy: -826.586 Base-Backbone interact. energy: -2.001 local terms energy: -840.142688 where: bonds (distance) C4'-P energy: -172.766 bonds (distance) P-C4' energy: -156.499 flat angles C4'-P-C4' energy: -171.675 flat angles P-C4'-P energy: -116.957 tors. eta vs tors. theta energy: -222.246 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: 3, replica: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -2468.783923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.783923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.099692 (E_RNA) where: Base-Base interactions energy: -1652.395 where: short stacking energy: -801.558 Base-Backbone interact. energy: -1.772 local terms energy: -814.933009 where: bonds (distance) C4'-P energy: -147.844 bonds (distance) P-C4' energy: -168.369 flat angles C4'-P-C4' energy: -167.850 flat angles P-C4'-P energy: -113.303 tors. eta vs tors. theta energy: -217.568 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -2461.492446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.492446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.783956 (E_RNA) where: Base-Base interactions energy: -1689.071 where: short stacking energy: -761.877 Base-Backbone interact. energy: -3.020 local terms energy: -769.692538 where: bonds (distance) C4'-P energy: -150.487 bonds (distance) P-C4' energy: -149.582 flat angles C4'-P-C4' energy: -175.098 flat angles P-C4'-P energy: -94.673 tors. eta vs tors. theta energy: -199.852 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: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -2201.427875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.427875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.227471 (E_RNA) where: Base-Base interactions energy: -1476.771 where: short stacking energy: -668.265 Base-Backbone interact. energy: -1.516 local terms energy: -724.940113 where: bonds (distance) C4'-P energy: -141.714 bonds (distance) P-C4' energy: -146.091 flat angles C4'-P-C4' energy: -157.044 flat angles P-C4'-P energy: -98.315 tors. eta vs tors. theta energy: -181.776 Dist. restrs. and SS energy: 1.800 (S_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: 60 Temperature: 1.150000 Total energy: -2173.564320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.564320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.585054 (E_RNA) where: Base-Base interactions energy: -1489.712 where: short stacking energy: -661.674 Base-Backbone interact. energy: -2.507 local terms energy: -682.365819 where: bonds (distance) C4'-P energy: -134.807 bonds (distance) P-C4' energy: -131.978 flat angles C4'-P-C4' energy: -164.632 flat angles P-C4'-P energy: -99.505 tors. eta vs tors. theta energy: -151.443 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1859.676717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.676717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.925539 (E_RNA) where: Base-Base interactions energy: -1204.212 where: short stacking energy: -558.794 Base-Backbone interact. energy: -3.323 local terms energy: -652.390390 where: bonds (distance) C4'-P energy: -148.697 bonds (distance) P-C4' energy: -152.622 flat angles C4'-P-C4' energy: -136.828 flat angles P-C4'-P energy: -86.758 tors. eta vs tors. theta energy: -127.486 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: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -1804.612063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.612063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.335735 (E_RNA) where: Base-Base interactions energy: -1185.951 where: short stacking energy: -540.946 Base-Backbone interact. energy: 2.072 local terms energy: -621.457080 where: bonds (distance) C4'-P energy: -124.881 bonds (distance) P-C4' energy: -145.843 flat angles C4'-P-C4' energy: -139.907 flat angles P-C4'-P energy: -90.221 tors. eta vs tors. theta energy: -120.606 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: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -1473.616851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.616851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.749130 (E_RNA) where: Base-Base interactions energy: -928.749 where: short stacking energy: -448.163 Base-Backbone interact. energy: 3.043 local terms energy: -549.042987 where: bonds (distance) C4'-P energy: -129.240 bonds (distance) P-C4' energy: -140.536 flat angles C4'-P-C4' energy: -151.724 flat angles P-C4'-P energy: -70.371 tors. eta vs tors. theta energy: -57.172 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: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -1259.246473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.246473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.593356 (E_RNA) where: Base-Base interactions energy: -723.958 where: short stacking energy: -348.858 Base-Backbone interact. energy: 1.477 local terms energy: -538.112595 where: bonds (distance) C4'-P energy: -140.540 bonds (distance) P-C4' energy: -134.709 flat angles C4'-P-C4' energy: -137.545 flat angles P-C4'-P energy: -89.495 tors. eta vs tors. theta energy: -35.824 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -2700.185556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.185556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.296732 (E_RNA) where: Base-Base interactions energy: -1820.926 where: short stacking energy: -810.386 Base-Backbone interact. energy: 0.603 local terms energy: -880.974044 where: bonds (distance) C4'-P energy: -179.215 bonds (distance) P-C4' energy: -161.035 flat angles C4'-P-C4' energy: -182.979 flat angles P-C4'-P energy: -119.263 tors. eta vs tors. theta energy: -238.482 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: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -2568.327197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.327197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.819770 (E_RNA) where: Base-Base interactions energy: -1748.089 where: short stacking energy: -833.832 Base-Backbone interact. energy: -4.195 local terms energy: -816.535714 where: bonds (distance) C4'-P energy: -142.701 bonds (distance) P-C4' energy: -146.330 flat angles C4'-P-C4' energy: -189.262 flat angles P-C4'-P energy: -114.548 tors. eta vs tors. theta energy: -223.694 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: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -2503.151545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.151545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.892745 (E_RNA) where: Base-Base interactions energy: -1692.245 where: short stacking energy: -790.013 Base-Backbone interact. energy: -1.723 local terms energy: -809.924686 where: bonds (distance) C4'-P energy: -153.350 bonds (distance) P-C4' energy: -145.002 flat angles C4'-P-C4' energy: -173.471 flat angles P-C4'-P energy: -117.810 tors. eta vs tors. theta energy: -220.292 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: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -2519.045672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.045672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.633201 (E_RNA) where: Base-Base interactions energy: -1726.606 where: short stacking energy: -783.903 Base-Backbone interact. energy: -2.878 local terms energy: -790.149201 where: bonds (distance) C4'-P energy: -150.686 bonds (distance) P-C4' energy: -153.259 flat angles C4'-P-C4' energy: -165.638 flat angles P-C4'-P energy: -98.617 tors. eta vs tors. theta energy: -221.949 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: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -2190.742877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.742877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.932546 (E_RNA) where: Base-Base interactions energy: -1462.653 where: short stacking energy: -673.058 Base-Backbone interact. energy: 1.081 local terms energy: -730.360263 where: bonds (distance) C4'-P energy: -140.311 bonds (distance) P-C4' energy: -164.256 flat angles C4'-P-C4' energy: -154.984 flat angles P-C4'-P energy: -104.773 tors. eta vs tors. theta energy: -166.036 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: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -2229.410363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.410363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.834251 (E_RNA) where: Base-Base interactions energy: -1486.662 where: short stacking energy: -678.876 Base-Backbone interact. energy: -1.098 local terms energy: -742.074192 where: bonds (distance) C4'-P energy: -138.290 bonds (distance) P-C4' energy: -144.396 flat angles C4'-P-C4' energy: -177.448 flat angles P-C4'-P energy: -106.667 tors. eta vs tors. theta energy: -175.273 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: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1857.214059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.214059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.667884 (E_RNA) where: Base-Base interactions energy: -1223.547 where: short stacking energy: -556.856 Base-Backbone interact. energy: -4.114 local terms energy: -630.006813 where: bonds (distance) C4'-P energy: -120.085 bonds (distance) P-C4' energy: -133.805 flat angles C4'-P-C4' energy: -154.630 flat angles P-C4'-P energy: -95.607 tors. eta vs tors. theta energy: -125.881 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: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -1802.060837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.060837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.551639 (E_RNA) where: Base-Base interactions energy: -1167.129 where: short stacking energy: -552.218 Base-Backbone interact. energy: -4.330 local terms energy: -631.092257 where: bonds (distance) C4'-P energy: -142.971 bonds (distance) P-C4' energy: -121.905 flat angles C4'-P-C4' energy: -165.616 flat angles P-C4'-P energy: -87.618 tors. eta vs tors. theta energy: -112.982 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: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -1455.027008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.027008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.584827 (E_RNA) where: Base-Base interactions energy: -920.691 where: short stacking energy: -437.284 Base-Backbone interact. energy: -1.518 local terms energy: -533.376393 where: bonds (distance) C4'-P energy: -136.998 bonds (distance) P-C4' energy: -116.207 flat angles C4'-P-C4' energy: -138.067 flat angles P-C4'-P energy: -71.825 tors. eta vs tors. theta energy: -70.280 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: 10, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -1240.744569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.744569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.205169 (E_RNA) where: Base-Base interactions energy: -754.110 where: short stacking energy: -373.812 Base-Backbone interact. energy: -1.178 local terms energy: -485.916967 where: bonds (distance) C4'-P energy: -134.970 bonds (distance) P-C4' energy: -134.063 flat angles C4'-P-C4' energy: -110.616 flat angles P-C4'-P energy: -64.856 tors. eta vs tors. theta energy: -41.412 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: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -2756.839981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2756.839981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2757.211423 (E_RNA) where: Base-Base interactions energy: -1849.466 where: short stacking energy: -866.302 Base-Backbone interact. energy: -1.706 local terms energy: -906.040158 where: bonds (distance) C4'-P energy: -175.833 bonds (distance) P-C4' energy: -166.493 flat angles C4'-P-C4' energy: -194.704 flat angles P-C4'-P energy: -119.610 tors. eta vs tors. theta energy: -249.400 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: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -2577.493372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.493372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.547228 (E_RNA) where: Base-Base interactions energy: -1709.675 where: short stacking energy: -807.851 Base-Backbone interact. energy: -1.424 local terms energy: -867.448171 where: bonds (distance) C4'-P energy: -167.872 bonds (distance) P-C4' energy: -159.181 flat angles C4'-P-C4' energy: -187.494 flat angles P-C4'-P energy: -121.922 tors. eta vs tors. theta energy: -230.980 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -2566.251538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.251538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.514811 (E_RNA) where: Base-Base interactions energy: -1745.818 where: short stacking energy: -787.073 Base-Backbone interact. energy: -4.284 local terms energy: -816.412332 where: bonds (distance) C4'-P energy: -150.032 bonds (distance) P-C4' energy: -160.418 flat angles C4'-P-C4' energy: -171.878 flat angles P-C4'-P energy: -111.646 tors. eta vs tors. theta energy: -222.438 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: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -2512.914407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.914407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.153975 (E_RNA) where: Base-Base interactions energy: -1710.920 where: short stacking energy: -755.469 Base-Backbone interact. energy: 3.197 local terms energy: -805.431409 where: bonds (distance) C4'-P energy: -137.924 bonds (distance) P-C4' energy: -162.567 flat angles C4'-P-C4' energy: -165.691 flat angles P-C4'-P energy: -123.818 tors. eta vs tors. theta energy: -215.432 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: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -2215.342784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.342784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.195902 (E_RNA) where: Base-Base interactions energy: -1467.279 where: short stacking energy: -678.144 Base-Backbone interact. energy: 0.085 local terms energy: -749.002035 where: bonds (distance) C4'-P energy: -145.517 bonds (distance) P-C4' energy: -137.268 flat angles C4'-P-C4' energy: -185.066 flat angles P-C4'-P energy: -114.586 tors. eta vs tors. theta energy: -166.565 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: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -2236.710192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.710192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.543598 (E_RNA) where: Base-Base interactions energy: -1538.840 where: short stacking energy: -650.304 Base-Backbone interact. energy: -1.951 local terms energy: -696.753045 where: bonds (distance) C4'-P energy: -144.158 bonds (distance) P-C4' energy: -165.809 flat angles C4'-P-C4' energy: -146.028 flat angles P-C4'-P energy: -94.076 tors. eta vs tors. theta energy: -146.683 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: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1872.892519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.892519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.260271 (E_RNA) where: Base-Base interactions energy: -1272.092 where: short stacking energy: -555.898 Base-Backbone interact. energy: -3.786 local terms energy: -597.382110 where: bonds (distance) C4'-P energy: -136.791 bonds (distance) P-C4' energy: -138.609 flat angles C4'-P-C4' energy: -129.306 flat angles P-C4'-P energy: -100.735 tors. eta vs tors. theta energy: -91.941 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: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -1863.827514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.827514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.579246 (E_RNA) where: Base-Base interactions energy: -1230.236 where: short stacking energy: -570.085 Base-Backbone interact. energy: -2.967 local terms energy: -631.376494 where: bonds (distance) C4'-P energy: -141.164 bonds (distance) P-C4' energy: -140.041 flat angles C4'-P-C4' energy: -140.969 flat angles P-C4'-P energy: -73.017 tors. eta vs tors. theta energy: -136.185 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: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -1476.760692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.760692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.910634 (E_RNA) where: Base-Base interactions energy: -909.547 where: short stacking energy: -420.219 Base-Backbone interact. energy: -1.715 local terms energy: -566.648188 where: bonds (distance) C4'-P energy: -138.583 bonds (distance) P-C4' energy: -118.492 flat angles C4'-P-C4' energy: -160.629 flat angles P-C4'-P energy: -83.603 tors. eta vs tors. theta energy: -65.340 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: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -1230.800392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.800392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.181484 (E_RNA) where: Base-Base interactions energy: -732.006 where: short stacking energy: -364.312 Base-Backbone interact. energy: -4.758 local terms energy: -495.417207 where: bonds (distance) C4'-P energy: -117.941 bonds (distance) P-C4' energy: -134.153 flat angles C4'-P-C4' energy: -118.112 flat angles P-C4'-P energy: -83.395 tors. eta vs tors. theta energy: -41.816 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: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -2700.578555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.578555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.909814 (E_RNA) where: Base-Base interactions energy: -1825.400 where: short stacking energy: -825.548 Base-Backbone interact. energy: 1.142 local terms energy: -876.652244 where: bonds (distance) C4'-P energy: -155.087 bonds (distance) P-C4' energy: -174.671 flat angles C4'-P-C4' energy: -180.525 flat angles P-C4'-P energy: -132.478 tors. eta vs tors. theta energy: -233.890 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: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -2555.536668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.536668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.228097 (E_RNA) where: Base-Base interactions energy: -1739.463 where: short stacking energy: -800.872 Base-Backbone interact. energy: 2.403 local terms energy: -819.168452 where: bonds (distance) C4'-P energy: -154.449 bonds (distance) P-C4' energy: -148.007 flat angles C4'-P-C4' energy: -183.516 flat angles P-C4'-P energy: -121.358 tors. eta vs tors. theta energy: -211.839 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: 3, replica: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -2552.627852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.627852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.090664 (E_RNA) where: Base-Base interactions energy: -1734.995 where: short stacking energy: -787.362 Base-Backbone interact. energy: -0.954 local terms energy: -817.141607 where: bonds (distance) C4'-P energy: -154.566 bonds (distance) P-C4' energy: -161.865 flat angles C4'-P-C4' energy: -165.840 flat angles P-C4'-P energy: -101.677 tors. eta vs tors. theta energy: -233.194 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: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -2476.052375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.052375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.439086 (E_RNA) where: Base-Base interactions energy: -1651.962 where: short stacking energy: -724.601 Base-Backbone interact. energy: -1.317 local terms energy: -824.160246 where: bonds (distance) C4'-P energy: -164.037 bonds (distance) P-C4' energy: -151.661 flat angles C4'-P-C4' energy: -178.885 flat angles P-C4'-P energy: -119.259 tors. eta vs tors. theta energy: -210.317 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: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -2194.880786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.880786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.764148 (E_RNA) where: Base-Base interactions energy: -1459.281 where: short stacking energy: -666.698 Base-Backbone interact. energy: -0.016 local terms energy: -736.468111 where: bonds (distance) C4'-P energy: -153.975 bonds (distance) P-C4' energy: -128.034 flat angles C4'-P-C4' energy: -185.028 flat angles P-C4'-P energy: -106.281 tors. eta vs tors. theta energy: -163.150 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: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -2285.982560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.982560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.487382 (E_RNA) where: Base-Base interactions energy: -1568.889 where: short stacking energy: -678.198 Base-Backbone interact. energy: -1.828 local terms energy: -715.769966 where: bonds (distance) C4'-P energy: -140.575 bonds (distance) P-C4' energy: -152.848 flat angles C4'-P-C4' energy: -152.570 flat angles P-C4'-P energy: -95.113 tors. eta vs tors. theta energy: -174.664 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: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1934.041462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.041462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.500628 (E_RNA) where: Base-Base interactions energy: -1283.005 where: short stacking energy: -591.752 Base-Backbone interact. energy: -0.229 local terms energy: -651.267424 where: bonds (distance) C4'-P energy: -108.423 bonds (distance) P-C4' energy: -155.834 flat angles C4'-P-C4' energy: -164.595 flat angles P-C4'-P energy: -94.928 tors. eta vs tors. theta energy: -127.487 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: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -1799.888024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.888024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.314910 (E_RNA) where: Base-Base interactions energy: -1131.525 where: short stacking energy: -540.373 Base-Backbone interact. energy: -3.730 local terms energy: -666.060866 where: bonds (distance) C4'-P energy: -149.027 bonds (distance) P-C4' energy: -144.729 flat angles C4'-P-C4' energy: -161.660 flat angles P-C4'-P energy: -92.917 tors. eta vs tors. theta energy: -117.728 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: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -1476.987439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.987439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.545948 (E_RNA) where: Base-Base interactions energy: -916.631 where: short stacking energy: -428.627 Base-Backbone interact. energy: -0.094 local terms energy: -560.821061 where: bonds (distance) C4'-P energy: -131.883 bonds (distance) P-C4' energy: -154.008 flat angles C4'-P-C4' energy: -118.477 flat angles P-C4'-P energy: -73.632 tors. eta vs tors. theta energy: -82.821 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: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -1257.852788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.852788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.880144 (E_RNA) where: Base-Base interactions energy: -755.524 where: short stacking energy: -376.887 Base-Backbone interact. energy: 3.230 local terms energy: -506.585627 where: bonds (distance) C4'-P energy: -126.396 bonds (distance) P-C4' energy: -108.030 flat angles C4'-P-C4' energy: -134.492 flat angles P-C4'-P energy: -95.622 tors. eta vs tors. theta energy: -42.045 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: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -2713.733104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.733104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.239677 (E_RNA) where: Base-Base interactions energy: -1828.690 where: short stacking energy: -858.976 Base-Backbone interact. energy: -0.514 local terms energy: -885.036062 where: bonds (distance) C4'-P energy: -167.026 bonds (distance) P-C4' energy: -156.426 flat angles C4'-P-C4' energy: -185.943 flat angles P-C4'-P energy: -135.483 tors. eta vs tors. theta energy: -240.159 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: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -2558.438639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.438639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.893454 (E_RNA) where: Base-Base interactions energy: -1756.834 where: short stacking energy: -804.359 Base-Backbone interact. energy: -1.549 local terms energy: -800.510819 where: bonds (distance) C4'-P energy: -156.544 bonds (distance) P-C4' energy: -147.913 flat angles C4'-P-C4' energy: -179.694 flat angles P-C4'-P energy: -110.967 tors. eta vs tors. theta energy: -205.393 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: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -2563.994820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.994820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.594127 (E_RNA) where: Base-Base interactions energy: -1736.755 where: short stacking energy: -811.514 Base-Backbone interact. energy: 1.310 local terms energy: -829.148744 where: bonds (distance) C4'-P energy: -156.860 bonds (distance) P-C4' energy: -163.588 flat angles C4'-P-C4' energy: -174.110 flat angles P-C4'-P energy: -112.600 tors. eta vs tors. theta energy: -221.990 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: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -2460.587707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.587707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.000764 (E_RNA) where: Base-Base interactions energy: -1664.077 where: short stacking energy: -752.503 Base-Backbone interact. energy: -0.902 local terms energy: -796.021862 where: bonds (distance) C4'-P energy: -160.541 bonds (distance) P-C4' energy: -159.418 flat angles C4'-P-C4' energy: -172.222 flat angles P-C4'-P energy: -102.940 tors. eta vs tors. theta energy: -200.902 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: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -2314.356651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.356651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.670070 (E_RNA) where: Base-Base interactions energy: -1577.774 where: short stacking energy: -697.038 Base-Backbone interact. energy: -0.489 local terms energy: -737.407204 where: bonds (distance) C4'-P energy: -150.042 bonds (distance) P-C4' energy: -152.699 flat angles C4'-P-C4' energy: -151.095 flat angles P-C4'-P energy: -103.062 tors. eta vs tors. theta energy: -180.508 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -2162.524643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.524643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.417054 (E_RNA) where: Base-Base interactions energy: -1462.417 where: short stacking energy: -648.499 Base-Backbone interact. energy: 3.774 local terms energy: -704.774887 where: bonds (distance) C4'-P energy: -129.756 bonds (distance) P-C4' energy: -155.346 flat angles C4'-P-C4' energy: -153.346 flat angles P-C4'-P energy: -90.010 tors. eta vs tors. theta energy: -176.316 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1957.984363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.984363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.412252 (E_RNA) where: Base-Base interactions energy: -1271.938 where: short stacking energy: -586.915 Base-Backbone interact. energy: 4.456 local terms energy: -690.930143 where: bonds (distance) C4'-P energy: -154.873 bonds (distance) P-C4' energy: -131.455 flat angles C4'-P-C4' energy: -162.636 flat angles P-C4'-P energy: -93.459 tors. eta vs tors. theta energy: -148.507 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: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1790.296668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.296668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.704953 (E_RNA) where: Base-Base interactions energy: -1205.901 where: short stacking energy: -500.618 Base-Backbone interact. energy: -1.835 local terms energy: -582.969469 where: bonds (distance) C4'-P energy: -136.450 bonds (distance) P-C4' energy: -120.010 flat angles C4'-P-C4' energy: -145.803 flat angles P-C4'-P energy: -87.686 tors. eta vs tors. theta energy: -93.021 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: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -1432.746438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.746438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.782675 (E_RNA) where: Base-Base interactions energy: -888.960 where: short stacking energy: -427.204 Base-Backbone interact. energy: -2.195 local terms energy: -542.627514 where: bonds (distance) C4'-P energy: -109.582 bonds (distance) P-C4' energy: -139.154 flat angles C4'-P-C4' energy: -135.581 flat angles P-C4'-P energy: -82.794 tors. eta vs tors. theta energy: -75.517 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: 10, replica: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -1302.064990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.064990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.608503 (E_RNA) where: Base-Base interactions energy: -776.383 where: short stacking energy: -404.575 Base-Backbone interact. energy: -2.643 local terms energy: -523.582757 where: bonds (distance) C4'-P energy: -131.671 bonds (distance) P-C4' energy: -134.889 flat angles C4'-P-C4' energy: -138.922 flat angles P-C4'-P energy: -69.612 tors. eta vs tors. theta energy: -48.488 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: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -2715.333089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.333089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.947339 (E_RNA) where: Base-Base interactions energy: -1820.425 where: short stacking energy: -850.464 Base-Backbone interact. energy: -0.428 local terms energy: -895.093778 where: bonds (distance) C4'-P energy: -171.488 bonds (distance) P-C4' energy: -163.942 flat angles C4'-P-C4' energy: -185.427 flat angles P-C4'-P energy: -128.393 tors. eta vs tors. theta energy: -245.844 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: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -2670.534321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.534321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.864621 (E_RNA) where: Base-Base interactions energy: -1804.130 where: short stacking energy: -824.440 Base-Backbone interact. energy: -1.460 local terms energy: -865.274462 where: bonds (distance) C4'-P energy: -161.332 bonds (distance) P-C4' energy: -167.626 flat angles C4'-P-C4' energy: -186.179 flat angles P-C4'-P energy: -129.530 tors. eta vs tors. theta energy: -220.608 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: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -2483.076618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.076618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.424825 (E_RNA) where: Base-Base interactions energy: -1678.306 where: short stacking energy: -779.378 Base-Backbone interact. energy: 1.786 local terms energy: -806.905288 where: bonds (distance) C4'-P energy: -134.565 bonds (distance) P-C4' energy: -157.927 flat angles C4'-P-C4' energy: -177.307 flat angles P-C4'-P energy: -128.018 tors. eta vs tors. theta energy: -209.088 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: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -2451.966217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.966217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.618923 (E_RNA) where: Base-Base interactions energy: -1664.751 where: short stacking energy: -746.860 Base-Backbone interact. energy: 2.868 local terms energy: -790.735975 where: bonds (distance) C4'-P energy: -163.144 bonds (distance) P-C4' energy: -150.023 flat angles C4'-P-C4' energy: -184.896 flat angles P-C4'-P energy: -104.285 tors. eta vs tors. theta energy: -188.388 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: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -2313.602395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.602395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.693014 (E_RNA) where: Base-Base interactions energy: -1586.829 where: short stacking energy: -692.253 Base-Backbone interact. energy: -2.261 local terms energy: -725.603807 where: bonds (distance) C4'-P energy: -138.681 bonds (distance) P-C4' energy: -157.959 flat angles C4'-P-C4' energy: -156.333 flat angles P-C4'-P energy: -94.962 tors. eta vs tors. theta energy: -177.669 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -2191.918421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.918421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.085205 (E_RNA) where: Base-Base interactions energy: -1474.292 where: short stacking energy: -657.525 Base-Backbone interact. energy: 0.557 local terms energy: -719.350057 where: bonds (distance) C4'-P energy: -140.392 bonds (distance) P-C4' energy: -137.912 flat angles C4'-P-C4' energy: -166.497 flat angles P-C4'-P energy: -96.279 tors. eta vs tors. theta energy: -178.270 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: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1921.989557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.989557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.797138 (E_RNA) where: Base-Base interactions energy: -1277.584 where: short stacking energy: -582.812 Base-Backbone interact. energy: -6.505 local terms energy: -638.708634 where: bonds (distance) C4'-P energy: -125.969 bonds (distance) P-C4' energy: -146.109 flat angles C4'-P-C4' energy: -150.924 flat angles P-C4'-P energy: -88.332 tors. eta vs tors. theta energy: -127.374 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: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1795.208904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.208904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.901033 (E_RNA) where: Base-Base interactions energy: -1187.216 where: short stacking energy: -519.679 Base-Backbone interact. energy: -3.242 local terms energy: -605.443098 where: bonds (distance) C4'-P energy: -130.981 bonds (distance) P-C4' energy: -150.496 flat angles C4'-P-C4' energy: -136.376 flat angles P-C4'-P energy: -84.154 tors. eta vs tors. theta energy: -103.436 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: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1505.218127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.218127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.855741 (E_RNA) where: Base-Base interactions energy: -942.439 where: short stacking energy: -426.976 Base-Backbone interact. energy: -0.446 local terms energy: -562.970636 where: bonds (distance) C4'-P energy: -123.453 bonds (distance) P-C4' energy: -135.742 flat angles C4'-P-C4' energy: -133.853 flat angles P-C4'-P energy: -91.664 tors. eta vs tors. theta energy: -78.259 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: 10, replica: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -1268.910391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.910391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.777472 (E_RNA) where: Base-Base interactions energy: -778.115 where: short stacking energy: -364.011 Base-Backbone interact. energy: -4.429 local terms energy: -487.233820 where: bonds (distance) C4'-P energy: -113.574 bonds (distance) P-C4' energy: -120.494 flat angles C4'-P-C4' energy: -136.470 flat angles P-C4'-P energy: -60.343 tors. eta vs tors. theta energy: -56.353 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: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -2745.882755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.882755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.053253 (E_RNA) where: Base-Base interactions energy: -1839.629 where: short stacking energy: -869.316 Base-Backbone interact. energy: -0.874 local terms energy: -905.550685 where: bonds (distance) C4'-P energy: -171.988 bonds (distance) P-C4' energy: -160.531 flat angles C4'-P-C4' energy: -197.067 flat angles P-C4'-P energy: -135.118 tors. eta vs tors. theta energy: -240.846 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -2620.694576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.694576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.784405 (E_RNA) where: Base-Base interactions energy: -1772.958 where: short stacking energy: -813.316 Base-Backbone interact. energy: -1.645 local terms energy: -846.181365 where: bonds (distance) C4'-P energy: -155.410 bonds (distance) P-C4' energy: -163.064 flat angles C4'-P-C4' energy: -190.499 flat angles P-C4'-P energy: -117.446 tors. eta vs tors. theta energy: -219.762 Dist. restrs. and SS energy: 0.090 (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: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -2545.810382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.810382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.596840 (E_RNA) where: Base-Base interactions energy: -1730.183 where: short stacking energy: -775.135 Base-Backbone interact. energy: -2.210 local terms energy: -814.203341 where: bonds (distance) C4'-P energy: -140.234 bonds (distance) P-C4' energy: -153.830 flat angles C4'-P-C4' energy: -190.559 flat angles P-C4'-P energy: -119.622 tors. eta vs tors. theta energy: -209.959 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: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -2393.025836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.025836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.646986 (E_RNA) where: Base-Base interactions energy: -1607.638 where: short stacking energy: -733.800 Base-Backbone interact. energy: -4.126 local terms energy: -781.882242 where: bonds (distance) C4'-P energy: -154.839 bonds (distance) P-C4' energy: -162.762 flat angles C4'-P-C4' energy: -165.543 flat angles P-C4'-P energy: -103.956 tors. eta vs tors. theta energy: -194.782 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: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -2341.014873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.014873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.752072 (E_RNA) where: Base-Base interactions energy: -1610.792 where: short stacking energy: -707.649 Base-Backbone interact. energy: -0.094 local terms energy: -730.866036 where: bonds (distance) C4'-P energy: -134.520 bonds (distance) P-C4' energy: -133.846 flat angles C4'-P-C4' energy: -160.771 flat angles P-C4'-P energy: -121.409 tors. eta vs tors. theta energy: -180.321 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: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -2115.048373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.048373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.312395 (E_RNA) where: Base-Base interactions energy: -1421.843 where: short stacking energy: -646.965 Base-Backbone interact. energy: -1.941 local terms energy: -691.528023 where: bonds (distance) C4'-P energy: -136.305 bonds (distance) P-C4' energy: -143.035 flat angles C4'-P-C4' energy: -152.690 flat angles P-C4'-P energy: -94.397 tors. eta vs tors. theta energy: -165.102 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: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1890.786544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.786544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.957785 (E_RNA) where: Base-Base interactions energy: -1212.964 where: short stacking energy: -538.774 Base-Backbone interact. energy: 0.261 local terms energy: -679.254703 where: bonds (distance) C4'-P energy: -140.269 bonds (distance) P-C4' energy: -143.384 flat angles C4'-P-C4' energy: -159.665 flat angles P-C4'-P energy: -108.908 tors. eta vs tors. theta energy: -127.029 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: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -1768.860630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.860630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.522817 (E_RNA) where: Base-Base interactions energy: -1139.052 where: short stacking energy: -509.318 Base-Backbone interact. energy: -0.958 local terms energy: -630.512530 where: bonds (distance) C4'-P energy: -119.775 bonds (distance) P-C4' energy: -170.106 flat angles C4'-P-C4' energy: -143.979 flat angles P-C4'-P energy: -95.443 tors. eta vs tors. theta energy: -101.210 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1513.224677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.224677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.824461 (E_RNA) where: Base-Base interactions energy: -997.435 where: short stacking energy: -453.361 Base-Backbone interact. energy: -1.842 local terms energy: -514.547589 where: bonds (distance) C4'-P energy: -119.011 bonds (distance) P-C4' energy: -126.684 flat angles C4'-P-C4' energy: -140.862 flat angles P-C4'-P energy: -59.065 tors. eta vs tors. theta energy: -68.926 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: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1303.385636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.385636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.487076 (E_RNA) where: Base-Base interactions energy: -812.340 where: short stacking energy: -388.612 Base-Backbone interact. energy: -0.218 local terms energy: -491.928687 where: bonds (distance) C4'-P energy: -125.186 bonds (distance) P-C4' energy: -122.138 flat angles C4'-P-C4' energy: -130.377 flat angles P-C4'-P energy: -76.788 tors. eta vs tors. theta energy: -37.440 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: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -2705.725406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.725406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.959972 (E_RNA) where: Base-Base interactions energy: -1833.740 where: short stacking energy: -837.772 Base-Backbone interact. energy: -3.486 local terms energy: -868.734437 where: bonds (distance) C4'-P energy: -168.031 bonds (distance) P-C4' energy: -169.564 flat angles C4'-P-C4' energy: -170.454 flat angles P-C4'-P energy: -130.118 tors. eta vs tors. theta energy: -230.567 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: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -2725.019067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.019067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.398025 (E_RNA) where: Base-Base interactions energy: -1879.692 where: short stacking energy: -866.708 Base-Backbone interact. energy: -1.598 local terms energy: -844.107524 where: bonds (distance) C4'-P energy: -156.164 bonds (distance) P-C4' energy: -158.071 flat angles C4'-P-C4' energy: -186.984 flat angles P-C4'-P energy: -111.902 tors. eta vs tors. theta energy: -230.986 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: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -2523.424586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.424586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.742148 (E_RNA) where: Base-Base interactions energy: -1726.154 where: short stacking energy: -748.137 Base-Backbone interact. energy: -1.109 local terms energy: -796.478930 where: bonds (distance) C4'-P energy: -161.425 bonds (distance) P-C4' energy: -168.445 flat angles C4'-P-C4' energy: -163.194 flat angles P-C4'-P energy: -120.259 tors. eta vs tors. theta energy: -183.157 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: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -2430.763713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.763713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.983010 (E_RNA) where: Base-Base interactions energy: -1613.225 where: short stacking energy: -754.600 Base-Backbone interact. energy: -1.049 local terms energy: -816.708386 where: bonds (distance) C4'-P energy: -157.798 bonds (distance) P-C4' energy: -162.512 flat angles C4'-P-C4' energy: -164.296 flat angles P-C4'-P energy: -122.632 tors. eta vs tors. theta energy: -209.470 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: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -2304.039923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.039923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.517008 (E_RNA) where: Base-Base interactions energy: -1570.757 where: short stacking energy: -680.422 Base-Backbone interact. energy: -1.332 local terms energy: -732.428429 where: bonds (distance) C4'-P energy: -141.231 bonds (distance) P-C4' energy: -140.556 flat angles C4'-P-C4' energy: -159.444 flat angles P-C4'-P energy: -114.266 tors. eta vs tors. theta energy: -176.931 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: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -2046.425873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.425873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.470012 (E_RNA) where: Base-Base interactions energy: -1372.676 where: short stacking energy: -592.259 Base-Backbone interact. energy: 3.824 local terms energy: -678.618269 where: bonds (distance) C4'-P energy: -151.509 bonds (distance) P-C4' energy: -138.047 flat angles C4'-P-C4' energy: -151.632 flat angles P-C4'-P energy: -90.293 tors. eta vs tors. theta energy: -147.138 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: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1912.578867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.578867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.622464 (E_RNA) where: Base-Base interactions energy: -1241.675 where: short stacking energy: -572.447 Base-Backbone interact. energy: -3.154 local terms energy: -668.793269 where: bonds (distance) C4'-P energy: -144.642 bonds (distance) P-C4' energy: -137.902 flat angles C4'-P-C4' energy: -176.222 flat angles P-C4'-P energy: -88.796 tors. eta vs tors. theta energy: -121.232 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: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1767.334339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.334339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.045491 (E_RNA) where: Base-Base interactions energy: -1193.606 where: short stacking energy: -516.645 Base-Backbone interact. energy: 0.511 local terms energy: -574.950575 where: bonds (distance) C4'-P energy: -134.940 bonds (distance) P-C4' energy: -137.841 flat angles C4'-P-C4' energy: -122.689 flat angles P-C4'-P energy: -83.424 tors. eta vs tors. theta energy: -96.057 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: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1597.894806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.894806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.807843 (E_RNA) where: Base-Base interactions energy: -1002.749 where: short stacking energy: -454.599 Base-Backbone interact. energy: 1.712 local terms energy: -597.771038 where: bonds (distance) C4'-P energy: -139.688 bonds (distance) P-C4' energy: -135.641 flat angles C4'-P-C4' energy: -134.086 flat angles P-C4'-P energy: -102.668 tors. eta vs tors. theta energy: -85.688 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: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1278.441724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.441724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.145368 (E_RNA) where: Base-Base interactions energy: -797.612 where: short stacking energy: -380.196 Base-Backbone interact. energy: -0.418 local terms energy: -481.114719 where: bonds (distance) C4'-P energy: -113.068 bonds (distance) P-C4' energy: -123.880 flat angles C4'-P-C4' energy: -142.413 flat angles P-C4'-P energy: -75.354 tors. eta vs tors. theta energy: -26.399 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: 68 Temperature: 0.900000 Total energy: -2724.165478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.165478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.530934 (E_RNA) where: Base-Base interactions energy: -1834.482 where: short stacking energy: -841.917 Base-Backbone interact. energy: -1.063 local terms energy: -888.986181 where: bonds (distance) C4'-P energy: -145.704 bonds (distance) P-C4' energy: -169.589 flat angles C4'-P-C4' energy: -208.229 flat angles P-C4'-P energy: -124.349 tors. eta vs tors. theta energy: -241.114 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: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -2735.102322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.102322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.336857 (E_RNA) where: Base-Base interactions energy: -1874.815 where: short stacking energy: -827.242 Base-Backbone interact. energy: -2.728 local terms energy: -857.794486 where: bonds (distance) C4'-P energy: -163.723 bonds (distance) P-C4' energy: -166.089 flat angles C4'-P-C4' energy: -179.100 flat angles P-C4'-P energy: -116.477 tors. eta vs tors. theta energy: -232.405 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: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -2505.614254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.614254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.269454 (E_RNA) where: Base-Base interactions energy: -1687.429 where: short stacking energy: -784.410 Base-Backbone interact. energy: 1.981 local terms energy: -820.821365 where: bonds (distance) C4'-P energy: -156.062 bonds (distance) P-C4' energy: -147.476 flat angles C4'-P-C4' energy: -192.025 flat angles P-C4'-P energy: -104.528 tors. eta vs tors. theta energy: -220.731 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: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -2423.458695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.458695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.206192 (E_RNA) where: Base-Base interactions energy: -1626.695 where: short stacking energy: -714.480 Base-Backbone interact. energy: 1.517 local terms energy: -799.028582 where: bonds (distance) C4'-P energy: -143.832 bonds (distance) P-C4' energy: -155.845 flat angles C4'-P-C4' energy: -171.825 flat angles P-C4'-P energy: -118.784 tors. eta vs tors. theta energy: -208.741 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: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -2355.195189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.195189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.547734 (E_RNA) where: Base-Base interactions energy: -1597.461 where: short stacking energy: -703.268 Base-Backbone interact. energy: -0.717 local terms energy: -757.369758 where: bonds (distance) C4'-P energy: -129.461 bonds (distance) P-C4' energy: -165.053 flat angles C4'-P-C4' energy: -161.322 flat angles P-C4'-P energy: -115.840 tors. eta vs tors. theta energy: -185.693 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: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -2013.599530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.599530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.357970 (E_RNA) where: Base-Base interactions energy: -1269.315 where: short stacking energy: -592.731 Base-Backbone interact. energy: -0.922 local terms energy: -744.120420 where: bonds (distance) C4'-P energy: -149.114 bonds (distance) P-C4' energy: -164.021 flat angles C4'-P-C4' energy: -163.026 flat angles P-C4'-P energy: -115.024 tors. eta vs tors. theta energy: -152.936 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: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1864.626085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.626085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.372358 (E_RNA) where: Base-Base interactions energy: -1224.155 where: short stacking energy: -534.620 Base-Backbone interact. energy: -3.588 local terms energy: -637.629530 where: bonds (distance) C4'-P energy: -148.926 bonds (distance) P-C4' energy: -125.592 flat angles C4'-P-C4' energy: -164.447 flat angles P-C4'-P energy: -75.832 tors. eta vs tors. theta energy: -122.833 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: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1777.920858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.920858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.851653 (E_RNA) where: Base-Base interactions energy: -1180.416 where: short stacking energy: -518.116 Base-Backbone interact. energy: 4.530 local terms energy: -602.965698 where: bonds (distance) C4'-P energy: -138.169 bonds (distance) P-C4' energy: -124.118 flat angles C4'-P-C4' energy: -146.317 flat angles P-C4'-P energy: -89.004 tors. eta vs tors. theta energy: -105.358 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: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -1485.140311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.140311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.011787 (E_RNA) where: Base-Base interactions energy: -937.967 where: short stacking energy: -450.147 Base-Backbone interact. energy: 3.360 local terms energy: -552.404792 where: bonds (distance) C4'-P energy: -131.977 bonds (distance) P-C4' energy: -110.251 flat angles C4'-P-C4' energy: -124.199 flat angles P-C4'-P energy: -84.906 tors. eta vs tors. theta energy: -101.071 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: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -1281.922197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.922197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.809230 (E_RNA) where: Base-Base interactions energy: -765.526 where: short stacking energy: -344.954 Base-Backbone interact. energy: 4.852 local terms energy: -522.136046 where: bonds (distance) C4'-P energy: -117.288 bonds (distance) P-C4' energy: -136.511 flat angles C4'-P-C4' energy: -137.124 flat angles P-C4'-P energy: -72.136 tors. eta vs tors. theta energy: -59.077 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: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -2678.964205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.964205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.191787 (E_RNA) where: Base-Base interactions energy: -1796.968 where: short stacking energy: -801.872 Base-Backbone interact. energy: 0.710 local terms energy: -882.933776 where: bonds (distance) C4'-P energy: -175.325 bonds (distance) P-C4' energy: -170.535 flat angles C4'-P-C4' energy: -188.628 flat angles P-C4'-P energy: -114.631 tors. eta vs tors. theta energy: -233.815 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: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -2705.631147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.631147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.951058 (E_RNA) where: Base-Base interactions energy: -1854.239 where: short stacking energy: -858.798 Base-Backbone interact. energy: -3.582 local terms energy: -848.130056 where: bonds (distance) C4'-P energy: -155.929 bonds (distance) P-C4' energy: -172.007 flat angles C4'-P-C4' energy: -180.841 flat angles P-C4'-P energy: -112.124 tors. eta vs tors. theta energy: -227.229 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: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -2505.672694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.672694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.945264 (E_RNA) where: Base-Base interactions energy: -1683.466 where: short stacking energy: -778.299 Base-Backbone interact. energy: -1.800 local terms energy: -820.679417 where: bonds (distance) C4'-P energy: -147.546 bonds (distance) P-C4' energy: -164.368 flat angles C4'-P-C4' energy: -178.410 flat angles P-C4'-P energy: -109.377 tors. eta vs tors. theta energy: -220.979 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: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -2428.190502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.190502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.475259 (E_RNA) where: Base-Base interactions energy: -1619.053 where: short stacking energy: -732.545 Base-Backbone interact. energy: -5.567 local terms energy: -803.855913 where: bonds (distance) C4'-P energy: -153.033 bonds (distance) P-C4' energy: -156.266 flat angles C4'-P-C4' energy: -184.789 flat angles P-C4'-P energy: -119.923 tors. eta vs tors. theta energy: -189.846 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: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -2367.274402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.274402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.716686 (E_RNA) where: Base-Base interactions energy: -1612.785 where: short stacking energy: -728.263 Base-Backbone interact. energy: 1.906 local terms energy: -756.837995 where: bonds (distance) C4'-P energy: -136.252 bonds (distance) P-C4' energy: -144.785 flat angles C4'-P-C4' energy: -155.977 flat angles P-C4'-P energy: -118.474 tors. eta vs tors. theta energy: -201.350 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: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -2020.857784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.857784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.235270 (E_RNA) where: Base-Base interactions energy: -1386.922 where: short stacking energy: -636.816 Base-Backbone interact. energy: -2.630 local terms energy: -631.683521 where: bonds (distance) C4'-P energy: -126.184 bonds (distance) P-C4' energy: -126.084 flat angles C4'-P-C4' energy: -151.892 flat angles P-C4'-P energy: -88.335 tors. eta vs tors. theta energy: -139.188 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: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1887.065518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.065518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.930820 (E_RNA) where: Base-Base interactions energy: -1239.053 where: short stacking energy: -578.006 Base-Backbone interact. energy: 3.053 local terms energy: -651.931740 where: bonds (distance) C4'-P energy: -131.709 bonds (distance) P-C4' energy: -154.489 flat angles C4'-P-C4' energy: -154.366 flat angles P-C4'-P energy: -93.842 tors. eta vs tors. theta energy: -117.526 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: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1800.176148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.176148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.740526 (E_RNA) where: Base-Base interactions energy: -1207.554 where: short stacking energy: -569.754 Base-Backbone interact. energy: 1.023 local terms energy: -594.210029 where: bonds (distance) C4'-P energy: -122.225 bonds (distance) P-C4' energy: -130.960 flat angles C4'-P-C4' energy: -144.900 flat angles P-C4'-P energy: -85.232 tors. eta vs tors. theta energy: -110.892 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: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -1465.383407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.383407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.946806 (E_RNA) where: Base-Base interactions energy: -933.442 where: short stacking energy: -430.763 Base-Backbone interact. energy: -0.623 local terms energy: -531.880991 where: bonds (distance) C4'-P energy: -122.618 bonds (distance) P-C4' energy: -128.578 flat angles C4'-P-C4' energy: -123.718 flat angles P-C4'-P energy: -68.424 tors. eta vs tors. theta energy: -88.543 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: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1283.909454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.909454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.814638 (E_RNA) where: Base-Base interactions energy: -749.152 where: short stacking energy: -360.634 Base-Backbone interact. energy: -0.420 local terms energy: -535.243233 where: bonds (distance) C4'-P energy: -131.557 bonds (distance) P-C4' energy: -159.272 flat angles C4'-P-C4' energy: -136.922 flat angles P-C4'-P energy: -70.374 tors. eta vs tors. theta energy: -37.118 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: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -2791.776444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.776444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.577173 (E_RNA) where: Base-Base interactions energy: -1889.229 where: short stacking energy: -853.009 Base-Backbone interact. energy: -3.147 local terms energy: -900.200954 where: bonds (distance) C4'-P energy: -170.133 bonds (distance) P-C4' energy: -164.622 flat angles C4'-P-C4' energy: -195.473 flat angles P-C4'-P energy: -142.863 tors. eta vs tors. theta energy: -227.110 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: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -2630.637779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.637779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.136457 (E_RNA) where: Base-Base interactions energy: -1790.937 where: short stacking energy: -815.689 Base-Backbone interact. energy: -1.762 local terms energy: -838.437345 where: bonds (distance) C4'-P energy: -148.551 bonds (distance) P-C4' energy: -151.499 flat angles C4'-P-C4' energy: -181.344 flat angles P-C4'-P energy: -126.392 tors. eta vs tors. theta energy: -230.651 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: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -2536.788921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.788921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.627352 (E_RNA) where: Base-Base interactions energy: -1708.647 where: short stacking energy: -784.803 Base-Backbone interact. energy: -1.907 local terms energy: -827.072791 where: bonds (distance) C4'-P energy: -141.249 bonds (distance) P-C4' energy: -153.390 flat angles C4'-P-C4' energy: -170.902 flat angles P-C4'-P energy: -135.095 tors. eta vs tors. theta energy: -226.437 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: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -2415.226173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.226173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.964914 (E_RNA) where: Base-Base interactions energy: -1668.078 where: short stacking energy: -721.803 Base-Backbone interact. energy: -0.850 local terms energy: -747.037003 where: bonds (distance) C4'-P energy: -129.600 bonds (distance) P-C4' energy: -154.865 flat angles C4'-P-C4' energy: -167.980 flat angles P-C4'-P energy: -109.687 tors. eta vs tors. theta energy: -184.906 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: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -2362.108114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.108114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.737717 (E_RNA) where: Base-Base interactions energy: -1610.700 where: short stacking energy: -715.961 Base-Backbone interact. energy: -3.620 local terms energy: -748.418404 where: bonds (distance) C4'-P energy: -141.104 bonds (distance) P-C4' energy: -145.152 flat angles C4'-P-C4' energy: -161.206 flat angles P-C4'-P energy: -103.472 tors. eta vs tors. theta energy: -197.484 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: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -2018.074971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.074971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.889755 (E_RNA) where: Base-Base interactions energy: -1329.776 where: short stacking energy: -613.707 Base-Backbone interact. energy: -0.913 local terms energy: -688.201214 where: bonds (distance) C4'-P energy: -145.185 bonds (distance) P-C4' energy: -147.040 flat angles C4'-P-C4' energy: -161.746 flat angles P-C4'-P energy: -75.280 tors. eta vs tors. theta energy: -158.950 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: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1851.141329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.141329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.066586 (E_RNA) where: Base-Base interactions energy: -1204.785 where: short stacking energy: -535.832 Base-Backbone interact. energy: 1.194 local terms energy: -648.475763 where: bonds (distance) C4'-P energy: -134.314 bonds (distance) P-C4' energy: -150.373 flat angles C4'-P-C4' energy: -146.374 flat angles P-C4'-P energy: -106.247 tors. eta vs tors. theta energy: -111.168 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: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -1767.242863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.242863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.756963 (E_RNA) where: Base-Base interactions energy: -1169.964 where: short stacking energy: -520.464 Base-Backbone interact. energy: -2.083 local terms energy: -596.710276 where: bonds (distance) C4'-P energy: -143.015 bonds (distance) P-C4' energy: -126.806 flat angles C4'-P-C4' energy: -139.921 flat angles P-C4'-P energy: -78.336 tors. eta vs tors. theta energy: -108.631 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -1459.005994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.005994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.342471 (E_RNA) where: Base-Base interactions energy: -927.600 where: short stacking energy: -430.264 Base-Backbone interact. energy: 3.152 local terms energy: -535.894052 where: bonds (distance) C4'-P energy: -128.241 bonds (distance) P-C4' energy: -138.004 flat angles C4'-P-C4' energy: -121.183 flat angles P-C4'-P energy: -77.811 tors. eta vs tors. theta energy: -70.655 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1363.449392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.449392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.414348 (E_RNA) where: Base-Base interactions energy: -861.476 where: short stacking energy: -428.706 Base-Backbone interact. energy: -0.604 local terms energy: -506.333884 where: bonds (distance) C4'-P energy: -109.097 bonds (distance) P-C4' energy: -126.410 flat angles C4'-P-C4' energy: -140.023 flat angles P-C4'-P energy: -57.103 tors. eta vs tors. theta energy: -73.702 Dist. restrs. and SS energy: 4.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -2769.271162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.271162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.684820 (E_RNA) where: Base-Base interactions energy: -1881.560 where: short stacking energy: -833.222 Base-Backbone interact. energy: 0.415 local terms energy: -888.539526 where: bonds (distance) C4'-P energy: -138.012 bonds (distance) P-C4' energy: -181.193 flat angles C4'-P-C4' energy: -197.839 flat angles P-C4'-P energy: -130.276 tors. eta vs tors. theta energy: -241.220 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: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -2658.815958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.815958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.899462 (E_RNA) where: Base-Base interactions energy: -1779.594 where: short stacking energy: -822.011 Base-Backbone interact. energy: 4.205 local terms energy: -883.509850 where: bonds (distance) C4'-P energy: -155.459 bonds (distance) P-C4' energy: -182.924 flat angles C4'-P-C4' energy: -187.460 flat angles P-C4'-P energy: -126.050 tors. eta vs tors. theta energy: -231.616 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: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -2550.828783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.828783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.093532 (E_RNA) where: Base-Base interactions energy: -1723.186 where: short stacking energy: -788.512 Base-Backbone interact. energy: -2.092 local terms energy: -825.815240 where: bonds (distance) C4'-P energy: -166.804 bonds (distance) P-C4' energy: -149.115 flat angles C4'-P-C4' energy: -179.370 flat angles P-C4'-P energy: -109.594 tors. eta vs tors. theta energy: -220.933 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: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -2433.145417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.145417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.173377 (E_RNA) where: Base-Base interactions energy: -1674.127 where: short stacking energy: -763.916 Base-Backbone interact. energy: -0.630 local terms energy: -759.416164 where: bonds (distance) C4'-P energy: -135.066 bonds (distance) P-C4' energy: -159.471 flat angles C4'-P-C4' energy: -169.391 flat angles P-C4'-P energy: -106.911 tors. eta vs tors. theta energy: -188.576 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: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -2346.851837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.851837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.170558 (E_RNA) where: Base-Base interactions energy: -1637.265 where: short stacking energy: -701.894 Base-Backbone interact. energy: -3.196 local terms energy: -706.709075 where: bonds (distance) C4'-P energy: -136.535 bonds (distance) P-C4' energy: -131.868 flat angles C4'-P-C4' energy: -168.232 flat angles P-C4'-P energy: -105.831 tors. eta vs tors. theta energy: -164.243 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: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -2057.555192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.555192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.509505 (E_RNA) where: Base-Base interactions energy: -1372.273 where: short stacking energy: -614.895 Base-Backbone interact. energy: -0.899 local terms energy: -685.337853 where: bonds (distance) C4'-P energy: -140.904 bonds (distance) P-C4' energy: -141.986 flat angles C4'-P-C4' energy: -165.065 flat angles P-C4'-P energy: -90.887 tors. eta vs tors. theta energy: -146.495 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: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1815.276152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.276152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.532570 (E_RNA) where: Base-Base interactions energy: -1174.331 where: short stacking energy: -541.135 Base-Backbone interact. energy: -2.118 local terms energy: -639.082805 where: bonds (distance) C4'-P energy: -124.299 bonds (distance) P-C4' energy: -141.339 flat angles C4'-P-C4' energy: -159.184 flat angles P-C4'-P energy: -94.880 tors. eta vs tors. theta energy: -119.380 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: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -1826.827660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.827660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.954995 (E_RNA) where: Base-Base interactions energy: -1224.510 where: short stacking energy: -572.261 Base-Backbone interact. energy: -2.834 local terms energy: -600.610900 where: bonds (distance) C4'-P energy: -127.757 bonds (distance) P-C4' energy: -127.329 flat angles C4'-P-C4' energy: -128.613 flat angles P-C4'-P energy: -86.260 tors. eta vs tors. theta energy: -130.651 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: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -1431.632137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.632137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.350446 (E_RNA) where: Base-Base interactions energy: -883.846 where: short stacking energy: -424.522 Base-Backbone interact. energy: 1.708 local terms energy: -550.212366 where: bonds (distance) C4'-P energy: -136.882 bonds (distance) P-C4' energy: -120.888 flat angles C4'-P-C4' energy: -143.495 flat angles P-C4'-P energy: -89.782 tors. eta vs tors. theta energy: -59.166 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: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -1423.572834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.572834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.159570 (E_RNA) where: Base-Base interactions energy: -915.244 where: short stacking energy: -426.062 Base-Backbone interact. energy: -2.070 local terms energy: -506.845963 where: bonds (distance) C4'-P energy: -139.137 bonds (distance) P-C4' energy: -104.225 flat angles C4'-P-C4' energy: -140.631 flat angles P-C4'-P energy: -55.092 tors. eta vs tors. theta energy: -67.760 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: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -2786.304856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.304856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.869010 (E_RNA) where: Base-Base interactions energy: -1891.769 where: short stacking energy: -881.221 Base-Backbone interact. energy: -4.114 local terms energy: -890.985515 where: bonds (distance) C4'-P energy: -154.803 bonds (distance) P-C4' energy: -158.256 flat angles C4'-P-C4' energy: -200.145 flat angles P-C4'-P energy: -131.902 tors. eta vs tors. theta energy: -245.878 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: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -2659.410518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.410518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.153594 (E_RNA) where: Base-Base interactions energy: -1795.732 where: short stacking energy: -850.310 Base-Backbone interact. energy: 4.725 local terms energy: -869.145878 where: bonds (distance) C4'-P energy: -150.446 bonds (distance) P-C4' energy: -152.739 flat angles C4'-P-C4' energy: -198.856 flat angles P-C4'-P energy: -132.043 tors. eta vs tors. theta energy: -235.062 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: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -2494.346075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.346075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.575101 (E_RNA) where: Base-Base interactions energy: -1655.464 where: short stacking energy: -746.356 Base-Backbone interact. energy: -0.472 local terms energy: -838.638333 where: bonds (distance) C4'-P energy: -158.286 bonds (distance) P-C4' energy: -181.779 flat angles C4'-P-C4' energy: -176.063 flat angles P-C4'-P energy: -122.372 tors. eta vs tors. theta energy: -200.138 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: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -2424.919197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.919197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.306724 (E_RNA) where: Base-Base interactions energy: -1650.188 where: short stacking energy: -762.283 Base-Backbone interact. energy: 2.118 local terms energy: -778.236541 where: bonds (distance) C4'-P energy: -144.883 bonds (distance) P-C4' energy: -154.676 flat angles C4'-P-C4' energy: -173.147 flat angles P-C4'-P energy: -117.090 tors. eta vs tors. theta energy: -188.440 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -2343.153896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.153896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.971722 (E_RNA) where: Base-Base interactions energy: -1603.835 where: short stacking energy: -698.019 Base-Backbone interact. energy: 0.080 local terms energy: -740.216186 where: bonds (distance) C4'-P energy: -133.728 bonds (distance) P-C4' energy: -155.974 flat angles C4'-P-C4' energy: -169.081 flat angles P-C4'-P energy: -104.431 tors. eta vs tors. theta energy: -177.002 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: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -2012.464860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.464860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.994551 (E_RNA) where: Base-Base interactions energy: -1306.421 where: short stacking energy: -585.875 Base-Backbone interact. energy: 1.427 local terms energy: -708.000666 where: bonds (distance) C4'-P energy: -146.091 bonds (distance) P-C4' energy: -153.490 flat angles C4'-P-C4' energy: -156.614 flat angles P-C4'-P energy: -98.753 tors. eta vs tors. theta energy: -153.053 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: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1874.510525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.510525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.969574 (E_RNA) where: Base-Base interactions energy: -1229.972 where: short stacking energy: -564.207 Base-Backbone interact. energy: -2.561 local terms energy: -642.436841 where: bonds (distance) C4'-P energy: -148.895 bonds (distance) P-C4' energy: -130.495 flat angles C4'-P-C4' energy: -148.716 flat angles P-C4'-P energy: -101.371 tors. eta vs tors. theta energy: -112.961 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: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -1810.736455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.736455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.026423 (E_RNA) where: Base-Base interactions energy: -1193.113 where: short stacking energy: -509.653 Base-Backbone interact. energy: 0.720 local terms energy: -619.633053 where: bonds (distance) C4'-P energy: -120.706 bonds (distance) P-C4' energy: -158.196 flat angles C4'-P-C4' energy: -142.656 flat angles P-C4'-P energy: -97.140 tors. eta vs tors. theta energy: -100.935 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: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1486.268119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.268119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.027981 (E_RNA) where: Base-Base interactions energy: -973.671 where: short stacking energy: -436.528 Base-Backbone interact. energy: -1.852 local terms energy: -511.504639 where: bonds (distance) C4'-P energy: -114.581 bonds (distance) P-C4' energy: -152.442 flat angles C4'-P-C4' energy: -115.473 flat angles P-C4'-P energy: -60.863 tors. eta vs tors. theta energy: -68.147 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: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1397.376389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.376389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.061234 (E_RNA) where: Base-Base interactions energy: -905.848 where: short stacking energy: -433.493 Base-Backbone interact. energy: 1.387 local terms energy: -494.600657 where: bonds (distance) C4'-P energy: -110.592 bonds (distance) P-C4' energy: -127.050 flat angles C4'-P-C4' energy: -135.329 flat angles P-C4'-P energy: -67.130 tors. eta vs tors. theta energy: -54.499 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -2809.034863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2809.034863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.320729 (E_RNA) where: Base-Base interactions energy: -1902.817 where: short stacking energy: -865.316 Base-Backbone interact. energy: -5.197 local terms energy: -901.306492 where: bonds (distance) C4'-P energy: -168.512 bonds (distance) P-C4' energy: -160.511 flat angles C4'-P-C4' energy: -201.747 flat angles P-C4'-P energy: -129.358 tors. eta vs tors. theta energy: -241.178 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: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -2685.230474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.230474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.877608 (E_RNA) where: Base-Base interactions energy: -1796.376 where: short stacking energy: -808.119 Base-Backbone interact. energy: 1.600 local terms energy: -891.101045 where: bonds (distance) C4'-P energy: -153.146 bonds (distance) P-C4' energy: -178.994 flat angles C4'-P-C4' energy: -183.152 flat angles P-C4'-P energy: -135.539 tors. eta vs tors. theta energy: -240.271 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: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -2507.955008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.955008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.527467 (E_RNA) where: Base-Base interactions energy: -1696.088 where: short stacking energy: -754.296 Base-Backbone interact. energy: -2.738 local terms energy: -809.701601 where: bonds (distance) C4'-P energy: -155.284 bonds (distance) P-C4' energy: -155.718 flat angles C4'-P-C4' energy: -174.534 flat angles P-C4'-P energy: -117.209 tors. eta vs tors. theta energy: -206.956 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: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -2452.367123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.367123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.149615 (E_RNA) where: Base-Base interactions energy: -1675.384 where: short stacking energy: -735.003 Base-Backbone interact. energy: -2.365 local terms energy: -775.401348 where: bonds (distance) C4'-P energy: -143.694 bonds (distance) P-C4' energy: -156.609 flat angles C4'-P-C4' energy: -169.420 flat angles P-C4'-P energy: -118.919 tors. eta vs tors. theta energy: -186.760 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: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -2372.889802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.889802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.320588 (E_RNA) where: Base-Base interactions energy: -1598.480 where: short stacking energy: -680.566 Base-Backbone interact. energy: 3.174 local terms energy: -778.014856 where: bonds (distance) C4'-P energy: -155.951 bonds (distance) P-C4' energy: -165.227 flat angles C4'-P-C4' energy: -174.725 flat angles P-C4'-P energy: -104.493 tors. eta vs tors. theta energy: -177.618 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: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -2072.815828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.815828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.346314 (E_RNA) where: Base-Base interactions energy: -1398.579 where: short stacking energy: -613.170 Base-Backbone interact. energy: -2.232 local terms energy: -672.535670 where: bonds (distance) C4'-P energy: -132.987 bonds (distance) P-C4' energy: -123.633 flat angles C4'-P-C4' energy: -155.889 flat angles P-C4'-P energy: -114.629 tors. eta vs tors. theta energy: -145.397 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: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1909.683528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.683528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.822526 (E_RNA) where: Base-Base interactions energy: -1278.749 where: short stacking energy: -573.681 Base-Backbone interact. energy: 1.742 local terms energy: -633.815182 where: bonds (distance) C4'-P energy: -121.446 bonds (distance) P-C4' energy: -149.810 flat angles C4'-P-C4' energy: -141.525 flat angles P-C4'-P energy: -108.456 tors. eta vs tors. theta energy: -112.578 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: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1862.863050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.863050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.339372 (E_RNA) where: Base-Base interactions energy: -1217.577 where: short stacking energy: -550.865 Base-Backbone interact. energy: 1.337 local terms energy: -647.098991 where: bonds (distance) C4'-P energy: -123.052 bonds (distance) P-C4' energy: -162.199 flat angles C4'-P-C4' energy: -152.413 flat angles P-C4'-P energy: -94.674 tors. eta vs tors. theta energy: -114.762 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: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -1475.848039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.848039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.495423 (E_RNA) where: Base-Base interactions energy: -940.706 where: short stacking energy: -456.481 Base-Backbone interact. energy: 2.523 local terms energy: -540.312041 where: bonds (distance) C4'-P energy: -124.788 bonds (distance) P-C4' energy: -136.384 flat angles C4'-P-C4' energy: -127.101 flat angles P-C4'-P energy: -71.110 tors. eta vs tors. theta energy: -80.929 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1287.532981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.532981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.302338 (E_RNA) where: Base-Base interactions energy: -776.788 where: short stacking energy: -347.196 Base-Backbone interact. energy: 8.391 local terms energy: -519.905479 where: bonds (distance) C4'-P energy: -128.876 bonds (distance) P-C4' energy: -132.876 flat angles C4'-P-C4' energy: -131.652 flat angles P-C4'-P energy: -77.836 tors. eta vs tors. theta energy: -48.666 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: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -2834.499506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2834.499506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2834.721772 (E_RNA) where: Base-Base interactions energy: -1921.463 where: short stacking energy: -876.967 Base-Backbone interact. energy: -2.091 local terms energy: -911.167801 where: bonds (distance) C4'-P energy: -165.968 bonds (distance) P-C4' energy: -170.363 flat angles C4'-P-C4' energy: -198.211 flat angles P-C4'-P energy: -132.314 tors. eta vs tors. theta energy: -244.312 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: 2, replica: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -2670.178486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.178486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.411778 (E_RNA) where: Base-Base interactions energy: -1794.847 where: short stacking energy: -823.042 Base-Backbone interact. energy: -2.913 local terms energy: -872.652581 where: bonds (distance) C4'-P energy: -178.232 bonds (distance) P-C4' energy: -150.097 flat angles C4'-P-C4' energy: -195.365 flat angles P-C4'-P energy: -119.755 tors. eta vs tors. theta energy: -229.204 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: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -2525.148686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.148686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.547411 (E_RNA) where: Base-Base interactions energy: -1710.248 where: short stacking energy: -774.249 Base-Backbone interact. energy: 0.433 local terms energy: -815.733189 where: bonds (distance) C4'-P energy: -151.421 bonds (distance) P-C4' energy: -163.159 flat angles C4'-P-C4' energy: -176.559 flat angles P-C4'-P energy: -109.035 tors. eta vs tors. theta energy: -215.560 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: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -2487.455691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.455691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.941755 (E_RNA) where: Base-Base interactions energy: -1715.609 where: short stacking energy: -765.194 Base-Backbone interact. energy: -1.637 local terms energy: -770.696238 where: bonds (distance) C4'-P energy: -136.773 bonds (distance) P-C4' energy: -153.232 flat angles C4'-P-C4' energy: -159.629 flat angles P-C4'-P energy: -115.736 tors. eta vs tors. theta energy: -205.325 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: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -2324.918767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.918767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.387121 (E_RNA) where: Base-Base interactions energy: -1579.327 where: short stacking energy: -690.159 Base-Backbone interact. energy: 2.594 local terms energy: -748.654677 where: bonds (distance) C4'-P energy: -151.405 bonds (distance) P-C4' energy: -156.581 flat angles C4'-P-C4' energy: -167.365 flat angles P-C4'-P energy: -107.529 tors. eta vs tors. theta energy: -165.776 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: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -2139.987383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.987383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.768697 (E_RNA) where: Base-Base interactions energy: -1448.279 where: short stacking energy: -632.160 Base-Backbone interact. energy: -3.228 local terms energy: -689.261746 where: bonds (distance) C4'-P energy: -134.906 bonds (distance) P-C4' energy: -145.886 flat angles C4'-P-C4' energy: -160.504 flat angles P-C4'-P energy: -98.109 tors. eta vs tors. theta energy: -149.857 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: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1918.611088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.611088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.331794 (E_RNA) where: Base-Base interactions energy: -1294.788 where: short stacking energy: -563.967 Base-Backbone interact. energy: 2.772 local terms energy: -627.314945 where: bonds (distance) C4'-P energy: -136.318 bonds (distance) P-C4' energy: -142.989 flat angles C4'-P-C4' energy: -145.781 flat angles P-C4'-P energy: -99.114 tors. eta vs tors. theta energy: -103.112 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: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1765.785225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.785225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.170251 (E_RNA) where: Base-Base interactions energy: -1154.770 where: short stacking energy: -515.113 Base-Backbone interact. energy: -0.473 local terms energy: -611.927892 where: bonds (distance) C4'-P energy: -133.435 bonds (distance) P-C4' energy: -143.634 flat angles C4'-P-C4' energy: -142.411 flat angles P-C4'-P energy: -92.860 tors. eta vs tors. theta energy: -99.588 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: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1425.768471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.768471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.629403 (E_RNA) where: Base-Base interactions energy: -883.377 where: short stacking energy: -400.069 Base-Backbone interact. energy: 2.226 local terms energy: -545.477563 where: bonds (distance) C4'-P energy: -127.861 bonds (distance) P-C4' energy: -125.886 flat angles C4'-P-C4' energy: -135.162 flat angles P-C4'-P energy: -92.790 tors. eta vs tors. theta energy: -63.779 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: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -1336.858576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.858576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.906521 (E_RNA) where: Base-Base interactions energy: -818.759 where: short stacking energy: -406.061 Base-Backbone interact. energy: 0.899 local terms energy: -521.046710 where: bonds (distance) C4'-P energy: -121.479 bonds (distance) P-C4' energy: -137.843 flat angles C4'-P-C4' energy: -134.117 flat angles P-C4'-P energy: -71.302 tors. eta vs tors. theta energy: -56.306 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: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -2809.598372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2809.598372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.886597 (E_RNA) where: Base-Base interactions energy: -1891.844 where: short stacking energy: -876.260 Base-Backbone interact. energy: -5.271 local terms energy: -912.771520 where: bonds (distance) C4'-P energy: -158.117 bonds (distance) P-C4' energy: -160.916 flat angles C4'-P-C4' energy: -195.615 flat angles P-C4'-P energy: -146.588 tors. eta vs tors. theta energy: -251.535 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: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -2668.158006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.158006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.644929 (E_RNA) where: Base-Base interactions energy: -1791.879 where: short stacking energy: -825.238 Base-Backbone interact. energy: -2.639 local terms energy: -874.127026 where: bonds (distance) C4'-P energy: -154.883 bonds (distance) P-C4' energy: -184.057 flat angles C4'-P-C4' energy: -180.356 flat angles P-C4'-P energy: -124.330 tors. eta vs tors. theta energy: -230.501 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: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -2510.861968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.861968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.598833 (E_RNA) where: Base-Base interactions energy: -1740.833 where: short stacking energy: -791.515 Base-Backbone interact. energy: 0.103 local terms energy: -770.868529 where: bonds (distance) C4'-P energy: -149.645 bonds (distance) P-C4' energy: -145.103 flat angles C4'-P-C4' energy: -175.166 flat angles P-C4'-P energy: -104.169 tors. eta vs tors. theta energy: -196.786 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: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -2494.789656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.789656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.444033 (E_RNA) where: Base-Base interactions energy: -1712.809 where: short stacking energy: -740.897 Base-Backbone interact. energy: -0.029 local terms energy: -782.606224 where: bonds (distance) C4'-P energy: -148.888 bonds (distance) P-C4' energy: -158.767 flat angles C4'-P-C4' energy: -165.754 flat angles P-C4'-P energy: -113.480 tors. eta vs tors. theta energy: -195.716 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: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -2344.704798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.704798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.907242 (E_RNA) where: Base-Base interactions energy: -1595.883 where: short stacking energy: -672.074 Base-Backbone interact. energy: -2.512 local terms energy: -746.512920 where: bonds (distance) C4'-P energy: -141.017 bonds (distance) P-C4' energy: -157.242 flat angles C4'-P-C4' energy: -165.732 flat angles P-C4'-P energy: -112.122 tors. eta vs tors. theta energy: -170.399 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: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -2161.939059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.939059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.037527 (E_RNA) where: Base-Base interactions energy: -1459.545 where: short stacking energy: -646.142 Base-Backbone interact. energy: -2.916 local terms energy: -700.577291 where: bonds (distance) C4'-P energy: -141.591 bonds (distance) P-C4' energy: -139.414 flat angles C4'-P-C4' energy: -163.649 flat angles P-C4'-P energy: -96.551 tors. eta vs tors. theta energy: -159.373 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: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1982.506682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.506682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.250944 (E_RNA) where: Base-Base interactions energy: -1323.548 where: short stacking energy: -577.929 Base-Backbone interact. energy: 1.391 local terms energy: -661.093384 where: bonds (distance) C4'-P energy: -131.927 bonds (distance) P-C4' energy: -142.344 flat angles C4'-P-C4' energy: -144.852 flat angles P-C4'-P energy: -107.452 tors. eta vs tors. theta energy: -134.519 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: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -1765.384109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.384109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.978398 (E_RNA) where: Base-Base interactions energy: -1138.198 where: short stacking energy: -514.431 Base-Backbone interact. energy: -3.383 local terms energy: -624.397769 where: bonds (distance) C4'-P energy: -136.399 bonds (distance) P-C4' energy: -134.873 flat angles C4'-P-C4' energy: -163.546 flat angles P-C4'-P energy: -93.743 tors. eta vs tors. theta energy: -95.837 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: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1472.246716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.246716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.081899 (E_RNA) where: Base-Base interactions energy: -878.836 where: short stacking energy: -416.806 Base-Backbone interact. energy: 0.108 local terms energy: -594.354533 where: bonds (distance) C4'-P energy: -150.339 bonds (distance) P-C4' energy: -144.473 flat angles C4'-P-C4' energy: -139.522 flat angles P-C4'-P energy: -73.217 tors. eta vs tors. theta energy: -86.804 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: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -1352.833785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.833785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.523294 (E_RNA) where: Base-Base interactions energy: -861.447 where: short stacking energy: -415.438 Base-Backbone interact. energy: 0.004 local terms energy: -492.080216 where: bonds (distance) C4'-P energy: -108.288 bonds (distance) P-C4' energy: -117.298 flat angles C4'-P-C4' energy: -125.263 flat angles P-C4'-P energy: -90.434 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -2840.370817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2840.370817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2840.517700 (E_RNA) where: Base-Base interactions energy: -1915.815 where: short stacking energy: -874.625 Base-Backbone interact. energy: -1.938 local terms energy: -922.764788 where: bonds (distance) C4'-P energy: -170.091 bonds (distance) P-C4' energy: -171.563 flat angles C4'-P-C4' energy: -192.102 flat angles P-C4'-P energy: -136.029 tors. eta vs tors. theta energy: -252.979 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -2659.806783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.806783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.392290 (E_RNA) where: Base-Base interactions energy: -1804.730 where: short stacking energy: -827.147 Base-Backbone interact. energy: -2.080 local terms energy: -853.581619 where: bonds (distance) C4'-P energy: -150.753 bonds (distance) P-C4' energy: -150.583 flat angles C4'-P-C4' energy: -192.558 flat angles P-C4'-P energy: -121.514 tors. eta vs tors. theta energy: -238.174 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: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -2505.182431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.182431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.620013 (E_RNA) where: Base-Base interactions energy: -1696.720 where: short stacking energy: -736.571 Base-Backbone interact. energy: -4.287 local terms energy: -804.613124 where: bonds (distance) C4'-P energy: -161.928 bonds (distance) P-C4' energy: -168.930 flat angles C4'-P-C4' energy: -173.241 flat angles P-C4'-P energy: -96.548 tors. eta vs tors. theta energy: -203.965 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: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -2546.379140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.379140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.356141 (E_RNA) where: Base-Base interactions energy: -1759.774 where: short stacking energy: -777.585 Base-Backbone interact. energy: 0.279 local terms energy: -787.861674 where: bonds (distance) C4'-P energy: -149.734 bonds (distance) P-C4' energy: -149.307 flat angles C4'-P-C4' energy: -168.899 flat angles P-C4'-P energy: -109.898 tors. eta vs tors. theta energy: -210.023 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -2398.427901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.427901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.694302 (E_RNA) where: Base-Base interactions energy: -1635.716 where: short stacking energy: -702.880 Base-Backbone interact. energy: -2.446 local terms energy: -760.532830 where: bonds (distance) C4'-P energy: -145.327 bonds (distance) P-C4' energy: -139.132 flat angles C4'-P-C4' energy: -164.574 flat angles P-C4'-P energy: -123.016 tors. eta vs tors. theta energy: -188.484 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: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -2195.163549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.163549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.214131 (E_RNA) where: Base-Base interactions energy: -1497.227 where: short stacking energy: -670.072 Base-Backbone interact. energy: -0.467 local terms energy: -698.520505 where: bonds (distance) C4'-P energy: -160.114 bonds (distance) P-C4' energy: -134.746 flat angles C4'-P-C4' energy: -142.994 flat angles P-C4'-P energy: -90.882 tors. eta vs tors. theta energy: -169.783 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: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1988.009887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.009887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.475022 (E_RNA) where: Base-Base interactions energy: -1348.113 where: short stacking energy: -586.072 Base-Backbone interact. energy: -4.139 local terms energy: -636.223264 where: bonds (distance) C4'-P energy: -125.935 bonds (distance) P-C4' energy: -133.039 flat angles C4'-P-C4' energy: -162.762 flat angles P-C4'-P energy: -85.939 tors. eta vs tors. theta energy: -128.549 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: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1684.886861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.886861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.038535 (E_RNA) where: Base-Base interactions energy: -1075.164 where: short stacking energy: -503.639 Base-Backbone interact. energy: 1.438 local terms energy: -612.312313 where: bonds (distance) C4'-P energy: -144.194 bonds (distance) P-C4' energy: -128.234 flat angles C4'-P-C4' energy: -154.897 flat angles P-C4'-P energy: -84.595 tors. eta vs tors. theta energy: -100.392 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: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -1491.038201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.038201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.568048 (E_RNA) where: Base-Base interactions energy: -938.702 where: short stacking energy: -440.830 Base-Backbone interact. energy: 3.885 local terms energy: -556.751516 where: bonds (distance) C4'-P energy: -144.897 bonds (distance) P-C4' energy: -128.146 flat angles C4'-P-C4' energy: -114.170 flat angles P-C4'-P energy: -82.867 tors. eta vs tors. theta energy: -86.672 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: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1359.648900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.648900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.397675 (E_RNA) where: Base-Base interactions energy: -828.247 where: short stacking energy: -403.243 Base-Backbone interact. energy: -0.185 local terms energy: -531.965232 where: bonds (distance) C4'-P energy: -106.665 bonds (distance) P-C4' energy: -137.896 flat angles C4'-P-C4' energy: -145.147 flat angles P-C4'-P energy: -79.691 tors. eta vs tors. theta energy: -62.566 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: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -2802.638599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.638599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.081641 (E_RNA) where: Base-Base interactions energy: -1917.194 where: short stacking energy: -869.405 Base-Backbone interact. energy: -2.968 local terms energy: -882.919850 where: bonds (distance) C4'-P energy: -177.094 bonds (distance) P-C4' energy: -147.077 flat angles C4'-P-C4' energy: -190.679 flat angles P-C4'-P energy: -122.761 tors. eta vs tors. theta energy: -245.308 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: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -2680.714311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.714311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.215445 (E_RNA) where: Base-Base interactions energy: -1802.392 where: short stacking energy: -845.562 Base-Backbone interact. energy: -2.688 local terms energy: -876.135867 where: bonds (distance) C4'-P energy: -171.045 bonds (distance) P-C4' energy: -166.571 flat angles C4'-P-C4' energy: -184.257 flat angles P-C4'-P energy: -105.591 tors. eta vs tors. theta energy: -248.672 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: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -2535.566732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.566732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.761622 (E_RNA) where: Base-Base interactions energy: -1714.926 where: short stacking energy: -794.871 Base-Backbone interact. energy: -3.191 local terms energy: -817.644654 where: bonds (distance) C4'-P energy: -160.445 bonds (distance) P-C4' energy: -150.146 flat angles C4'-P-C4' energy: -181.581 flat angles P-C4'-P energy: -110.384 tors. eta vs tors. theta energy: -215.087 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: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -2499.698033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.698033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.385282 (E_RNA) where: Base-Base interactions energy: -1709.478 where: short stacking energy: -739.939 Base-Backbone interact. energy: 0.595 local terms energy: -791.501864 where: bonds (distance) C4'-P energy: -145.433 bonds (distance) P-C4' energy: -155.129 flat angles C4'-P-C4' energy: -176.607 flat angles P-C4'-P energy: -113.868 tors. eta vs tors. theta energy: -200.465 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: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -2358.834015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.834015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.792262 (E_RNA) where: Base-Base interactions energy: -1570.414 where: short stacking energy: -686.094 Base-Backbone interact. energy: -0.807 local terms energy: -788.571040 where: bonds (distance) C4'-P energy: -150.434 bonds (distance) P-C4' energy: -158.984 flat angles C4'-P-C4' energy: -164.528 flat angles P-C4'-P energy: -117.529 tors. eta vs tors. theta energy: -197.097 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: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -2174.190240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.190240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.404155 (E_RNA) where: Base-Base interactions energy: -1485.224 where: short stacking energy: -629.087 Base-Backbone interact. energy: -2.269 local terms energy: -686.911270 where: bonds (distance) C4'-P energy: -139.504 bonds (distance) P-C4' energy: -143.812 flat angles C4'-P-C4' energy: -157.444 flat angles P-C4'-P energy: -95.096 tors. eta vs tors. theta energy: -151.055 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: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1957.103428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.103428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.980319 (E_RNA) where: Base-Base interactions energy: -1310.599 where: short stacking energy: -549.597 Base-Backbone interact. energy: -1.261 local terms energy: -646.119595 where: bonds (distance) C4'-P energy: -144.259 bonds (distance) P-C4' energy: -153.941 flat angles C4'-P-C4' energy: -131.859 flat angles P-C4'-P energy: -98.964 tors. eta vs tors. theta energy: -117.096 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: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1675.500482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.500482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.375656 (E_RNA) where: Base-Base interactions energy: -1094.798 where: short stacking energy: -496.282 Base-Backbone interact. energy: 0.882 local terms energy: -582.460416 where: bonds (distance) C4'-P energy: -132.528 bonds (distance) P-C4' energy: -128.152 flat angles C4'-P-C4' energy: -151.917 flat angles P-C4'-P energy: -82.338 tors. eta vs tors. theta energy: -87.525 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: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -1491.329030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.329030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.723836 (E_RNA) where: Base-Base interactions energy: -936.617 where: short stacking energy: -438.996 Base-Backbone interact. energy: 0.962 local terms energy: -557.068742 where: bonds (distance) C4'-P energy: -122.651 bonds (distance) P-C4' energy: -139.432 flat angles C4'-P-C4' energy: -135.955 flat angles P-C4'-P energy: -81.912 tors. eta vs tors. theta energy: -77.119 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1323.567841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.567841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.917407 (E_RNA) where: Base-Base interactions energy: -792.988 where: short stacking energy: -370.176 Base-Backbone interact. energy: 3.785 local terms energy: -535.714268 where: bonds (distance) C4'-P energy: -131.929 bonds (distance) P-C4' energy: -147.035 flat angles C4'-P-C4' energy: -126.528 flat angles P-C4'-P energy: -76.403 tors. eta vs tors. theta energy: -53.820 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: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -2809.934298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2809.934298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2810.450382 (E_RNA) where: Base-Base interactions energy: -1917.117 where: short stacking energy: -887.416 Base-Backbone interact. energy: 0.522 local terms energy: -893.855386 where: bonds (distance) C4'-P energy: -162.242 bonds (distance) P-C4' energy: -167.359 flat angles C4'-P-C4' energy: -186.345 flat angles P-C4'-P energy: -127.771 tors. eta vs tors. theta energy: -250.138 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: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -2683.051496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.051496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.408819 (E_RNA) where: Base-Base interactions energy: -1808.715 where: short stacking energy: -848.267 Base-Backbone interact. energy: -3.615 local terms energy: -871.078933 where: bonds (distance) C4'-P energy: -159.791 bonds (distance) P-C4' energy: -171.757 flat angles C4'-P-C4' energy: -179.804 flat angles P-C4'-P energy: -117.364 tors. eta vs tors. theta energy: -242.364 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: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -2584.613692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.613692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.948730 (E_RNA) where: Base-Base interactions energy: -1780.776 where: short stacking energy: -760.204 Base-Backbone interact. energy: -2.539 local terms energy: -801.633677 where: bonds (distance) C4'-P energy: -144.867 bonds (distance) P-C4' energy: -160.203 flat angles C4'-P-C4' energy: -168.679 flat angles P-C4'-P energy: -126.080 tors. eta vs tors. theta energy: -201.805 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: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -2477.713875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.713875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.481689 (E_RNA) where: Base-Base interactions energy: -1661.283 where: short stacking energy: -742.672 Base-Backbone interact. energy: -0.919 local terms energy: -816.279731 where: bonds (distance) C4'-P energy: -135.552 bonds (distance) P-C4' energy: -160.183 flat angles C4'-P-C4' energy: -187.995 flat angles P-C4'-P energy: -118.625 tors. eta vs tors. theta energy: -213.925 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: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -2312.016788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.016788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.985080 (E_RNA) where: Base-Base interactions energy: -1586.608 where: short stacking energy: -674.059 Base-Backbone interact. energy: 0.383 local terms energy: -726.760659 where: bonds (distance) C4'-P energy: -142.030 bonds (distance) P-C4' energy: -149.856 flat angles C4'-P-C4' energy: -169.952 flat angles P-C4'-P energy: -86.858 tors. eta vs tors. theta energy: -178.065 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: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -2180.332161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.332161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.064499 (E_RNA) where: Base-Base interactions energy: -1466.287 where: short stacking energy: -623.392 Base-Backbone interact. energy: -0.644 local terms energy: -714.132754 where: bonds (distance) C4'-P energy: -144.116 bonds (distance) P-C4' energy: -148.884 flat angles C4'-P-C4' energy: -163.996 flat angles P-C4'-P energy: -93.696 tors. eta vs tors. theta energy: -163.442 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: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -2040.270861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.270861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.623687 (E_RNA) where: Base-Base interactions energy: -1367.299 where: short stacking energy: -645.363 Base-Backbone interact. energy: -3.594 local terms energy: -669.730689 where: bonds (distance) C4'-P energy: -142.783 bonds (distance) P-C4' energy: -141.753 flat angles C4'-P-C4' energy: -149.088 flat angles P-C4'-P energy: -93.883 tors. eta vs tors. theta energy: -142.224 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: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1722.568612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.568612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.353987 (E_RNA) where: Base-Base interactions energy: -1095.378 where: short stacking energy: -492.507 Base-Backbone interact. energy: 9.273 local terms energy: -637.249197 where: bonds (distance) C4'-P energy: -143.018 bonds (distance) P-C4' energy: -151.153 flat angles C4'-P-C4' energy: -139.049 flat angles P-C4'-P energy: -103.850 tors. eta vs tors. theta energy: -100.178 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: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1460.072217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.072217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.739419 (E_RNA) where: Base-Base interactions energy: -909.220 where: short stacking energy: -430.345 Base-Backbone interact. energy: -2.398 local terms energy: -549.121511 where: bonds (distance) C4'-P energy: -123.723 bonds (distance) P-C4' energy: -142.540 flat angles C4'-P-C4' energy: -138.275 flat angles P-C4'-P energy: -73.277 tors. eta vs tors. theta energy: -71.307 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: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1362.828761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.828761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.637564 (E_RNA) where: Base-Base interactions energy: -819.561 where: short stacking energy: -379.014 Base-Backbone interact. energy: -5.497 local terms energy: -538.580183 where: bonds (distance) C4'-P energy: -138.286 bonds (distance) P-C4' energy: -132.883 flat angles C4'-P-C4' energy: -134.216 flat angles P-C4'-P energy: -83.325 tors. eta vs tors. theta energy: -49.870 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: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -2805.711221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2805.711221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.385039 (E_RNA) where: Base-Base interactions energy: -1933.468 where: short stacking energy: -887.338 Base-Backbone interact. energy: -5.401 local terms energy: -867.516551 where: bonds (distance) C4'-P energy: -167.694 bonds (distance) P-C4' energy: -152.920 flat angles C4'-P-C4' energy: -190.363 flat angles P-C4'-P energy: -115.847 tors. eta vs tors. theta energy: -240.692 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: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -2678.191779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.191779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.522163 (E_RNA) where: Base-Base interactions energy: -1818.424 where: short stacking energy: -847.612 Base-Backbone interact. energy: -0.664 local terms energy: -859.433596 where: bonds (distance) C4'-P energy: -150.771 bonds (distance) P-C4' energy: -170.314 flat angles C4'-P-C4' energy: -178.374 flat angles P-C4'-P energy: -118.865 tors. eta vs tors. theta energy: -241.110 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: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -2571.202413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.202413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.877577 (E_RNA) where: Base-Base interactions energy: -1736.591 where: short stacking energy: -743.412 Base-Backbone interact. energy: -3.319 local terms energy: -831.966903 where: bonds (distance) C4'-P energy: -163.760 bonds (distance) P-C4' energy: -164.276 flat angles C4'-P-C4' energy: -168.438 flat angles P-C4'-P energy: -121.365 tors. eta vs tors. theta energy: -214.128 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: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -2504.033233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.033233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.486620 (E_RNA) where: Base-Base interactions energy: -1720.571 where: short stacking energy: -771.853 Base-Backbone interact. energy: -3.542 local terms energy: -780.374191 where: bonds (distance) C4'-P energy: -152.348 bonds (distance) P-C4' energy: -145.397 flat angles C4'-P-C4' energy: -169.806 flat angles P-C4'-P energy: -107.683 tors. eta vs tors. theta energy: -205.139 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: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -2297.329991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.329991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.865599 (E_RNA) where: Base-Base interactions energy: -1557.131 where: short stacking energy: -689.942 Base-Backbone interact. energy: 3.176 local terms energy: -743.910601 where: bonds (distance) C4'-P energy: -144.052 bonds (distance) P-C4' energy: -167.649 flat angles C4'-P-C4' energy: -154.835 flat angles P-C4'-P energy: -101.730 tors. eta vs tors. theta energy: -175.644 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: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -2135.253980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.253980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.549764 (E_RNA) where: Base-Base interactions energy: -1430.780 where: short stacking energy: -629.118 Base-Backbone interact. energy: -2.594 local terms energy: -702.175054 where: bonds (distance) C4'-P energy: -150.314 bonds (distance) P-C4' energy: -163.453 flat angles C4'-P-C4' energy: -147.550 flat angles P-C4'-P energy: -93.374 tors. eta vs tors. theta energy: -147.484 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: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -2090.374796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.374796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.771298 (E_RNA) where: Base-Base interactions energy: -1413.612 where: short stacking energy: -634.516 Base-Backbone interact. energy: -0.935 local terms energy: -676.224494 where: bonds (distance) C4'-P energy: -137.523 bonds (distance) P-C4' energy: -147.154 flat angles C4'-P-C4' energy: -153.326 flat angles P-C4'-P energy: -98.785 tors. eta vs tors. theta energy: -139.437 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: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1658.896714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.896714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.461468 (E_RNA) where: Base-Base interactions energy: -1066.789 where: short stacking energy: -492.344 Base-Backbone interact. energy: 1.147 local terms energy: -593.819622 where: bonds (distance) C4'-P energy: -124.450 bonds (distance) P-C4' energy: -142.346 flat angles C4'-P-C4' energy: -141.256 flat angles P-C4'-P energy: -84.346 tors. eta vs tors. theta energy: -101.422 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: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -1474.800911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.800911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.664223 (E_RNA) where: Base-Base interactions energy: -909.746 where: short stacking energy: -437.701 Base-Backbone interact. energy: -0.829 local terms energy: -565.089550 where: bonds (distance) C4'-P energy: -129.716 bonds (distance) P-C4' energy: -149.056 flat angles C4'-P-C4' energy: -132.708 flat angles P-C4'-P energy: -72.134 tors. eta vs tors. theta energy: -81.476 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: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1356.163940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.163940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.830591 (E_RNA) where: Base-Base interactions energy: -834.781 where: short stacking energy: -396.883 Base-Backbone interact. energy: 4.303 local terms energy: -526.353044 where: bonds (distance) C4'-P energy: -118.014 bonds (distance) P-C4' energy: -150.418 flat angles C4'-P-C4' energy: -115.727 flat angles P-C4'-P energy: -84.214 tors. eta vs tors. theta energy: -57.980 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: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -2857.523403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2857.523403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2857.920166 (E_RNA) where: Base-Base interactions energy: -1954.264 where: short stacking energy: -887.262 Base-Backbone interact. energy: -0.287 local terms energy: -903.368586 where: bonds (distance) C4'-P energy: -165.280 bonds (distance) P-C4' energy: -182.890 flat angles C4'-P-C4' energy: -186.940 flat angles P-C4'-P energy: -124.654 tors. eta vs tors. theta energy: -243.605 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: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -2647.521905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.521905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.980385 (E_RNA) where: Base-Base interactions energy: -1805.652 where: short stacking energy: -815.877 Base-Backbone interact. energy: -0.807 local terms energy: -841.521115 where: bonds (distance) C4'-P energy: -145.902 bonds (distance) P-C4' energy: -163.782 flat angles C4'-P-C4' energy: -179.042 flat angles P-C4'-P energy: -123.349 tors. eta vs tors. theta energy: -229.446 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: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -2559.466689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.466689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.281585 (E_RNA) where: Base-Base interactions energy: -1721.548 where: short stacking energy: -753.201 Base-Backbone interact. energy: -3.223 local terms energy: -835.510573 where: bonds (distance) C4'-P energy: -155.748 bonds (distance) P-C4' energy: -162.365 flat angles C4'-P-C4' energy: -179.160 flat angles P-C4'-P energy: -127.515 tors. eta vs tors. theta energy: -210.723 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: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -2436.873721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.873721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.262080 (E_RNA) where: Base-Base interactions energy: -1651.616 where: short stacking energy: -752.958 Base-Backbone interact. energy: -0.005 local terms energy: -785.641408 where: bonds (distance) C4'-P energy: -138.974 bonds (distance) P-C4' energy: -169.147 flat angles C4'-P-C4' energy: -161.861 flat angles P-C4'-P energy: -115.211 tors. eta vs tors. theta energy: -200.449 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: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -2341.180063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.180063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.768339 (E_RNA) where: Base-Base interactions energy: -1632.660 where: short stacking energy: -706.681 Base-Backbone interact. energy: -4.323 local terms energy: -704.785152 where: bonds (distance) C4'-P energy: -151.335 bonds (distance) P-C4' energy: -130.183 flat angles C4'-P-C4' energy: -142.092 flat angles P-C4'-P energy: -112.674 tors. eta vs tors. theta energy: -168.501 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: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -2138.966359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.966359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.786485 (E_RNA) where: Base-Base interactions energy: -1421.339 where: short stacking energy: -620.083 Base-Backbone interact. energy: 5.457 local terms energy: -723.904680 where: bonds (distance) C4'-P energy: -154.802 bonds (distance) P-C4' energy: -155.467 flat angles C4'-P-C4' energy: -154.890 flat angles P-C4'-P energy: -109.647 tors. eta vs tors. theta energy: -149.098 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: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -2005.002695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.002695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.634229 (E_RNA) where: Base-Base interactions energy: -1357.537 where: short stacking energy: -590.951 Base-Backbone interact. energy: 1.709 local terms energy: -649.806664 where: bonds (distance) C4'-P energy: -140.140 bonds (distance) P-C4' energy: -140.420 flat angles C4'-P-C4' energy: -147.311 flat angles P-C4'-P energy: -103.620 tors. eta vs tors. theta energy: -118.316 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: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1649.069085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.069085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.361934 (E_RNA) where: Base-Base interactions energy: -1076.281 where: short stacking energy: -475.668 Base-Backbone interact. energy: -4.627 local terms energy: -568.453687 where: bonds (distance) C4'-P energy: -113.785 bonds (distance) P-C4' energy: -140.290 flat angles C4'-P-C4' energy: -150.326 flat angles P-C4'-P energy: -82.663 tors. eta vs tors. theta energy: -81.389 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: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -1512.794608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.794608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.986637 (E_RNA) where: Base-Base interactions energy: -930.626 where: short stacking energy: -437.828 Base-Backbone interact. energy: 3.181 local terms energy: -586.541291 where: bonds (distance) C4'-P energy: -133.539 bonds (distance) P-C4' energy: -149.786 flat angles C4'-P-C4' energy: -142.044 flat angles P-C4'-P energy: -78.884 tors. eta vs tors. theta energy: -82.289 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: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -1342.617399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.617399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.347090 (E_RNA) where: Base-Base interactions energy: -843.528 where: short stacking energy: -379.491 Base-Backbone interact. energy: 2.122 local terms energy: -501.940268 where: bonds (distance) C4'-P energy: -122.160 bonds (distance) P-C4' energy: -127.427 flat angles C4'-P-C4' energy: -120.182 flat angles P-C4'-P energy: -78.981 tors. eta vs tors. theta energy: -53.191 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: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -2847.111497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2847.111497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2847.736962 (E_RNA) where: Base-Base interactions energy: -1970.847 where: short stacking energy: -872.513 Base-Backbone interact. energy: -1.383 local terms energy: -875.506479 where: bonds (distance) C4'-P energy: -165.392 bonds (distance) P-C4' energy: -161.614 flat angles C4'-P-C4' energy: -186.282 flat angles P-C4'-P energy: -127.835 tors. eta vs tors. theta energy: -234.384 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: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -2643.499299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.499299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.990863 (E_RNA) where: Base-Base interactions energy: -1780.104 where: short stacking energy: -806.907 Base-Backbone interact. energy: 0.177 local terms energy: -864.064479 where: bonds (distance) C4'-P energy: -160.399 bonds (distance) P-C4' energy: -172.085 flat angles C4'-P-C4' energy: -184.221 flat angles P-C4'-P energy: -124.083 tors. eta vs tors. theta energy: -223.277 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: 81 Temperature: 1.000000 Total energy: -2570.187837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.187837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.802207 (E_RNA) where: Base-Base interactions energy: -1778.997 where: short stacking energy: -775.251 Base-Backbone interact. energy: -0.902 local terms energy: -790.902738 where: bonds (distance) C4'-P energy: -152.706 bonds (distance) P-C4' energy: -145.951 flat angles C4'-P-C4' energy: -181.101 flat angles P-C4'-P energy: -110.037 tors. eta vs tors. theta energy: -201.107 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: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -2382.945993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.945993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.409651 (E_RNA) where: Base-Base interactions energy: -1628.558 where: short stacking energy: -714.895 Base-Backbone interact. energy: -1.634 local terms energy: -753.217224 where: bonds (distance) C4'-P energy: -165.487 bonds (distance) P-C4' energy: -139.002 flat angles C4'-P-C4' energy: -161.484 flat angles P-C4'-P energy: -113.823 tors. eta vs tors. theta energy: -173.421 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: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -2352.010050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.010050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.515498 (E_RNA) where: Base-Base interactions energy: -1607.533 where: short stacking energy: -702.512 Base-Backbone interact. energy: 4.727 local terms energy: -749.708831 where: bonds (distance) C4'-P energy: -147.428 bonds (distance) P-C4' energy: -159.493 flat angles C4'-P-C4' energy: -157.183 flat angles P-C4'-P energy: -115.816 tors. eta vs tors. theta energy: -169.789 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: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -2152.544941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.544941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.562613 (E_RNA) where: Base-Base interactions energy: -1461.383 where: short stacking energy: -653.742 Base-Backbone interact. energy: 2.291 local terms energy: -694.470719 where: bonds (distance) C4'-P energy: -145.815 bonds (distance) P-C4' energy: -144.941 flat angles C4'-P-C4' energy: -146.251 flat angles P-C4'-P energy: -89.992 tors. eta vs tors. theta energy: -167.472 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: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -2038.397608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.397608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.971317 (E_RNA) where: Base-Base interactions energy: -1389.631 where: short stacking energy: -606.456 Base-Backbone interact. energy: -3.151 local terms energy: -646.189902 where: bonds (distance) C4'-P energy: -132.085 bonds (distance) P-C4' energy: -145.106 flat angles C4'-P-C4' energy: -140.982 flat angles P-C4'-P energy: -90.252 tors. eta vs tors. theta energy: -137.766 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: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1752.911548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.911548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.887931 (E_RNA) where: Base-Base interactions energy: -1127.908 where: short stacking energy: -507.198 Base-Backbone interact. energy: -1.515 local terms energy: -625.465073 where: bonds (distance) C4'-P energy: -131.085 bonds (distance) P-C4' energy: -152.272 flat angles C4'-P-C4' energy: -159.790 flat angles P-C4'-P energy: -81.464 tors. eta vs tors. theta energy: -100.854 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -1564.827902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.827902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.379175 (E_RNA) where: Base-Base interactions energy: -997.116 where: short stacking energy: -472.826 Base-Backbone interact. energy: -2.858 local terms energy: -565.405383 where: bonds (distance) C4'-P energy: -141.389 bonds (distance) P-C4' energy: -146.450 flat angles C4'-P-C4' energy: -116.150 flat angles P-C4'-P energy: -79.864 tors. eta vs tors. theta energy: -81.552 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: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1332.082140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.082140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.830381 (E_RNA) where: Base-Base interactions energy: -821.483 where: short stacking energy: -389.644 Base-Backbone interact. energy: 4.770 local terms energy: -516.117077 where: bonds (distance) C4'-P energy: -129.585 bonds (distance) P-C4' energy: -132.066 flat angles C4'-P-C4' energy: -136.405 flat angles P-C4'-P energy: -81.807 tors. eta vs tors. theta energy: -36.255 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: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -2820.608525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2820.608525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.989197 (E_RNA) where: Base-Base interactions energy: -1939.545 where: short stacking energy: -860.940 Base-Backbone interact. energy: -4.502 local terms energy: -876.943001 where: bonds (distance) C4'-P energy: -168.451 bonds (distance) P-C4' energy: -171.080 flat angles C4'-P-C4' energy: -186.493 flat angles P-C4'-P energy: -119.378 tors. eta vs tors. theta energy: -231.541 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: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -2639.980977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.980977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.307662 (E_RNA) where: Base-Base interactions energy: -1780.001 where: short stacking energy: -803.303 Base-Backbone interact. energy: -3.948 local terms energy: -856.359039 where: bonds (distance) C4'-P energy: -153.089 bonds (distance) P-C4' energy: -161.080 flat angles C4'-P-C4' energy: -194.017 flat angles P-C4'-P energy: -127.183 tors. eta vs tors. theta energy: -220.990 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: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -2563.849600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.849600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.935974 (E_RNA) where: Base-Base interactions energy: -1781.948 where: short stacking energy: -801.629 Base-Backbone interact. energy: -3.092 local terms energy: -778.896014 where: bonds (distance) C4'-P energy: -150.394 bonds (distance) P-C4' energy: -141.169 flat angles C4'-P-C4' energy: -175.226 flat angles P-C4'-P energy: -104.923 tors. eta vs tors. theta energy: -207.185 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -2437.985419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.985419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.366990 (E_RNA) where: Base-Base interactions energy: -1636.513 where: short stacking energy: -716.351 Base-Backbone interact. energy: -2.314 local terms energy: -799.539352 where: bonds (distance) C4'-P energy: -160.824 bonds (distance) P-C4' energy: -161.061 flat angles C4'-P-C4' energy: -170.236 flat angles P-C4'-P energy: -116.926 tors. eta vs tors. theta energy: -190.492 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: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -2367.996473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.996473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.352465 (E_RNA) where: Base-Base interactions energy: -1633.933 where: short stacking energy: -700.610 Base-Backbone interact. energy: 0.040 local terms energy: -734.459933 where: bonds (distance) C4'-P energy: -157.978 bonds (distance) P-C4' energy: -116.678 flat angles C4'-P-C4' energy: -161.520 flat angles P-C4'-P energy: -118.289 tors. eta vs tors. theta energy: -179.994 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: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -2178.966833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.966833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.819288 (E_RNA) where: Base-Base interactions energy: -1485.115 where: short stacking energy: -628.020 Base-Backbone interact. energy: -1.491 local terms energy: -694.213633 where: bonds (distance) C4'-P energy: -133.794 bonds (distance) P-C4' energy: -134.824 flat angles C4'-P-C4' energy: -161.297 flat angles P-C4'-P energy: -101.708 tors. eta vs tors. theta energy: -162.591 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1949.252441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.252441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.271303 (E_RNA) where: Base-Base interactions energy: -1313.458 where: short stacking energy: -593.090 Base-Backbone interact. energy: -1.983 local terms energy: -634.830504 where: bonds (distance) C4'-P energy: -124.471 bonds (distance) P-C4' energy: -143.238 flat angles C4'-P-C4' energy: -138.808 flat angles P-C4'-P energy: -108.668 tors. eta vs tors. theta energy: -119.646 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: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1759.074150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.074150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.263690 (E_RNA) where: Base-Base interactions energy: -1144.234 where: short stacking energy: -508.466 Base-Backbone interact. energy: 4.430 local terms energy: -619.459846 where: bonds (distance) C4'-P energy: -123.101 bonds (distance) P-C4' energy: -129.808 flat angles C4'-P-C4' energy: -157.349 flat angles P-C4'-P energy: -100.127 tors. eta vs tors. theta energy: -109.074 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -1475.528291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.528291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.880878 (E_RNA) where: Base-Base interactions energy: -941.932 where: short stacking energy: -451.302 Base-Backbone interact. energy: 3.382 local terms energy: -538.330941 where: bonds (distance) C4'-P energy: -131.407 bonds (distance) P-C4' energy: -140.691 flat angles C4'-P-C4' energy: -127.773 flat angles P-C4'-P energy: -72.930 tors. eta vs tors. theta energy: -65.530 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: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1340.648195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.648195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.145813 (E_RNA) where: Base-Base interactions energy: -824.683 where: short stacking energy: -406.570 Base-Backbone interact. energy: 5.099 local terms energy: -522.562111 where: bonds (distance) C4'-P energy: -117.343 bonds (distance) P-C4' energy: -122.461 flat angles C4'-P-C4' energy: -148.884 flat angles P-C4'-P energy: -62.821 tors. eta vs tors. theta energy: -71.053 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -2823.512284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2823.512284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2824.041554 (E_RNA) where: Base-Base interactions energy: -1920.079 where: short stacking energy: -881.163 Base-Backbone interact. energy: -0.424 local terms energy: -903.539225 where: bonds (distance) C4'-P energy: -164.958 bonds (distance) P-C4' energy: -159.712 flat angles C4'-P-C4' energy: -187.940 flat angles P-C4'-P energy: -134.552 tors. eta vs tors. theta energy: -256.376 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: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -2626.558233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.558233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2627.080146 (E_RNA) where: Base-Base interactions energy: -1804.214 where: short stacking energy: -837.507 Base-Backbone interact. energy: -3.357 local terms energy: -819.508953 where: bonds (distance) C4'-P energy: -143.504 bonds (distance) P-C4' energy: -153.832 flat angles C4'-P-C4' energy: -180.016 flat angles P-C4'-P energy: -109.755 tors. eta vs tors. theta energy: -232.402 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: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -2528.553963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.553963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.069608 (E_RNA) where: Base-Base interactions energy: -1736.580 where: short stacking energy: -750.669 Base-Backbone interact. energy: -1.877 local terms energy: -790.611921 where: bonds (distance) C4'-P energy: -140.424 bonds (distance) P-C4' energy: -164.487 flat angles C4'-P-C4' energy: -179.466 flat angles P-C4'-P energy: -127.535 tors. eta vs tors. theta energy: -178.701 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: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -2471.438314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.438314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.402879 (E_RNA) where: Base-Base interactions energy: -1698.284 where: short stacking energy: -734.571 Base-Backbone interact. energy: -0.154 local terms energy: -773.965111 where: bonds (distance) C4'-P energy: -140.895 bonds (distance) P-C4' energy: -154.426 flat angles C4'-P-C4' energy: -180.362 flat angles P-C4'-P energy: -109.321 tors. eta vs tors. theta energy: -188.961 Dist. restrs. and SS energy: 0.965 (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: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -2352.743173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.743173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.533709 (E_RNA) where: Base-Base interactions energy: -1596.230 where: short stacking energy: -706.981 Base-Backbone interact. energy: 0.703 local terms energy: -758.006574 where: bonds (distance) C4'-P energy: -132.418 bonds (distance) P-C4' energy: -159.947 flat angles C4'-P-C4' energy: -157.946 flat angles P-C4'-P energy: -105.547 tors. eta vs tors. theta energy: -202.149 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: 6, replica: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -2220.406495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.406495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.267503 (E_RNA) where: Base-Base interactions energy: -1496.050 where: short stacking energy: -644.477 Base-Backbone interact. energy: -2.133 local terms energy: -723.083671 where: bonds (distance) C4'-P energy: -126.076 bonds (distance) P-C4' energy: -149.549 flat angles C4'-P-C4' energy: -159.834 flat angles P-C4'-P energy: -108.917 tors. eta vs tors. theta energy: -178.708 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: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1949.714992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.714992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.257870 (E_RNA) where: Base-Base interactions energy: -1299.336 where: short stacking energy: -610.566 Base-Backbone interact. energy: -3.888 local terms energy: -647.034355 where: bonds (distance) C4'-P energy: -128.906 bonds (distance) P-C4' energy: -142.212 flat angles C4'-P-C4' energy: -161.205 flat angles P-C4'-P energy: -88.373 tors. eta vs tors. theta energy: -126.338 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: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1743.676103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.676103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.123387 (E_RNA) where: Base-Base interactions energy: -1158.903 where: short stacking energy: -503.116 Base-Backbone interact. energy: 1.445 local terms energy: -586.665209 where: bonds (distance) C4'-P energy: -132.216 bonds (distance) P-C4' energy: -138.082 flat angles C4'-P-C4' energy: -123.161 flat angles P-C4'-P energy: -92.574 tors. eta vs tors. theta energy: -100.631 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: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -1428.342289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.342289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.117989 (E_RNA) where: Base-Base interactions energy: -902.812 where: short stacking energy: -453.063 Base-Backbone interact. energy: 3.668 local terms energy: -529.974220 where: bonds (distance) C4'-P energy: -139.933 bonds (distance) P-C4' energy: -128.917 flat angles C4'-P-C4' energy: -121.488 flat angles P-C4'-P energy: -70.137 tors. eta vs tors. theta energy: -69.499 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: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -1342.891747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.891747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.226998 (E_RNA) where: Base-Base interactions energy: -829.068 where: short stacking energy: -408.576 Base-Backbone interact. energy: -1.277 local terms energy: -513.881530 where: bonds (distance) C4'-P energy: -137.920 bonds (distance) P-C4' energy: -130.703 flat angles C4'-P-C4' energy: -124.647 flat angles P-C4'-P energy: -60.890 tors. eta vs tors. theta energy: -59.722 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -2812.123500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2812.123500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.273985 (E_RNA) where: Base-Base interactions energy: -1932.731 where: short stacking energy: -841.575 Base-Backbone interact. energy: -6.278 local terms energy: -873.265441 where: bonds (distance) C4'-P energy: -168.953 bonds (distance) P-C4' energy: -152.794 flat angles C4'-P-C4' energy: -184.686 flat angles P-C4'-P energy: -136.945 tors. eta vs tors. theta energy: -229.887 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: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -2664.842697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.842697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.534681 (E_RNA) where: Base-Base interactions energy: -1798.317 where: short stacking energy: -851.234 Base-Backbone interact. energy: 1.167 local terms energy: -868.384611 where: bonds (distance) C4'-P energy: -156.326 bonds (distance) P-C4' energy: -175.484 flat angles C4'-P-C4' energy: -194.573 flat angles P-C4'-P energy: -115.409 tors. eta vs tors. theta energy: -226.593 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: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -2567.144522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.144522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.949728 (E_RNA) where: Base-Base interactions energy: -1781.338 where: short stacking energy: -782.565 Base-Backbone interact. energy: -2.426 local terms energy: -784.186152 where: bonds (distance) C4'-P energy: -162.252 bonds (distance) P-C4' energy: -151.488 flat angles C4'-P-C4' energy: -169.907 flat angles P-C4'-P energy: -114.125 tors. eta vs tors. theta energy: -186.414 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: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -2465.119279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.119279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.048319 (E_RNA) where: Base-Base interactions energy: -1682.396 where: short stacking energy: -757.419 Base-Backbone interact. energy: -0.671 local terms energy: -783.980771 where: bonds (distance) C4'-P energy: -146.336 bonds (distance) P-C4' energy: -147.483 flat angles C4'-P-C4' energy: -170.409 flat angles P-C4'-P energy: -123.099 tors. eta vs tors. theta energy: -196.654 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -2340.777806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.777806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.513455 (E_RNA) where: Base-Base interactions energy: -1561.312 where: short stacking energy: -696.005 Base-Backbone interact. energy: -4.517 local terms energy: -776.684594 where: bonds (distance) C4'-P energy: -150.570 bonds (distance) P-C4' energy: -155.254 flat angles C4'-P-C4' energy: -186.144 flat angles P-C4'-P energy: -105.574 tors. eta vs tors. theta energy: -179.142 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -2239.802528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.802528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.057881 (E_RNA) where: Base-Base interactions energy: -1512.696 where: short stacking energy: -674.615 Base-Backbone interact. energy: -1.537 local terms energy: -725.825035 where: bonds (distance) C4'-P energy: -135.176 bonds (distance) P-C4' energy: -145.996 flat angles C4'-P-C4' energy: -167.123 flat angles P-C4'-P energy: -96.081 tors. eta vs tors. theta energy: -181.449 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: 84 Temperature: 1.200000 Total energy: -1974.914885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.914885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.862540 (E_RNA) where: Base-Base interactions energy: -1279.102 where: short stacking energy: -603.682 Base-Backbone interact. energy: -3.302 local terms energy: -693.458667 where: bonds (distance) C4'-P energy: -132.124 bonds (distance) P-C4' energy: -151.199 flat angles C4'-P-C4' energy: -152.529 flat angles P-C4'-P energy: -104.560 tors. eta vs tors. theta energy: -153.048 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: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1710.118199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.118199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.182653 (E_RNA) where: Base-Base interactions energy: -1125.388 where: short stacking energy: -498.037 Base-Backbone interact. energy: -7.378 local terms energy: -578.416556 where: bonds (distance) C4'-P energy: -118.314 bonds (distance) P-C4' energy: -135.903 flat angles C4'-P-C4' energy: -150.588 flat angles P-C4'-P energy: -81.816 tors. eta vs tors. theta energy: -91.796 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: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -1462.180419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.180419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.701267 (E_RNA) where: Base-Base interactions energy: -874.441 where: short stacking energy: -426.889 Base-Backbone interact. energy: -4.530 local terms energy: -583.730623 where: bonds (distance) C4'-P energy: -138.405 bonds (distance) P-C4' energy: -149.907 flat angles C4'-P-C4' energy: -141.518 flat angles P-C4'-P energy: -91.642 tors. eta vs tors. theta energy: -62.258 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: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1331.649691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.649691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.522870 (E_RNA) where: Base-Base interactions energy: -826.293 where: short stacking energy: -396.122 Base-Backbone interact. energy: -1.785 local terms energy: -505.445408 where: bonds (distance) C4'-P energy: -140.791 bonds (distance) P-C4' energy: -116.818 flat angles C4'-P-C4' energy: -116.643 flat angles P-C4'-P energy: -64.703 tors. eta vs tors. theta energy: -66.491 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: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -2839.506005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2839.506005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2839.787971 (E_RNA) where: Base-Base interactions energy: -1975.122 where: short stacking energy: -877.552 Base-Backbone interact. energy: -0.974 local terms energy: -863.692386 where: bonds (distance) C4'-P energy: -160.867 bonds (distance) P-C4' energy: -155.212 flat angles C4'-P-C4' energy: -189.093 flat angles P-C4'-P energy: -127.800 tors. eta vs tors. theta energy: -230.721 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -2663.762686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.762686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.277107 (E_RNA) where: Base-Base interactions energy: -1809.941 where: short stacking energy: -855.030 Base-Backbone interact. energy: 2.177 local terms energy: -856.513316 where: bonds (distance) C4'-P energy: -158.821 bonds (distance) P-C4' energy: -153.364 flat angles C4'-P-C4' energy: -179.218 flat angles P-C4'-P energy: -122.475 tors. eta vs tors. theta energy: -242.635 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: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -2550.366095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.366095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.206735 (E_RNA) where: Base-Base interactions energy: -1742.440 where: short stacking energy: -770.534 Base-Backbone interact. energy: -1.181 local terms energy: -807.586005 where: bonds (distance) C4'-P energy: -163.074 bonds (distance) P-C4' energy: -164.574 flat angles C4'-P-C4' energy: -157.050 flat angles P-C4'-P energy: -126.674 tors. eta vs tors. theta energy: -196.214 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: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -2481.555330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.555330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.865879 (E_RNA) where: Base-Base interactions energy: -1696.306 where: short stacking energy: -765.078 Base-Backbone interact. energy: 2.155 local terms energy: -787.715546 where: bonds (distance) C4'-P energy: -143.205 bonds (distance) P-C4' energy: -159.267 flat angles C4'-P-C4' energy: -180.220 flat angles P-C4'-P energy: -104.018 tors. eta vs tors. theta energy: -201.005 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: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -2342.738878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.738878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.495630 (E_RNA) where: Base-Base interactions energy: -1574.791 where: short stacking energy: -730.667 Base-Backbone interact. energy: -0.649 local terms energy: -768.055585 where: bonds (distance) C4'-P energy: -149.290 bonds (distance) P-C4' energy: -135.366 flat angles C4'-P-C4' energy: -181.834 flat angles P-C4'-P energy: -117.484 tors. eta vs tors. theta energy: -184.081 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: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -2175.680209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.680209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.241554 (E_RNA) where: Base-Base interactions energy: -1473.195 where: short stacking energy: -639.297 Base-Backbone interact. energy: -2.265 local terms energy: -700.781651 where: bonds (distance) C4'-P energy: -135.408 bonds (distance) P-C4' energy: -141.844 flat angles C4'-P-C4' energy: -161.617 flat angles P-C4'-P energy: -99.837 tors. eta vs tors. theta energy: -162.075 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: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1940.584643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.584643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.170423 (E_RNA) where: Base-Base interactions energy: -1268.438 where: short stacking energy: -589.427 Base-Backbone interact. energy: -0.984 local terms energy: -671.748216 where: bonds (distance) C4'-P energy: -133.096 bonds (distance) P-C4' energy: -144.817 flat angles C4'-P-C4' energy: -162.532 flat angles P-C4'-P energy: -91.122 tors. eta vs tors. theta energy: -140.181 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: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1753.423109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.423109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.708958 (E_RNA) where: Base-Base interactions energy: -1122.115 where: short stacking energy: -530.440 Base-Backbone interact. energy: -2.920 local terms energy: -628.674273 where: bonds (distance) C4'-P energy: -138.901 bonds (distance) P-C4' energy: -143.259 flat angles C4'-P-C4' energy: -136.870 flat angles P-C4'-P energy: -105.288 tors. eta vs tors. theta energy: -104.356 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: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -1420.552289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.552289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.614491 (E_RNA) where: Base-Base interactions energy: -872.202 where: short stacking energy: -435.677 Base-Backbone interact. energy: 2.565 local terms energy: -551.978054 where: bonds (distance) C4'-P energy: -132.086 bonds (distance) P-C4' energy: -156.087 flat angles C4'-P-C4' energy: -120.590 flat angles P-C4'-P energy: -62.172 tors. eta vs tors. theta energy: -81.043 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: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1233.920602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.920602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.540745 (E_RNA) where: Base-Base interactions energy: -742.169 where: short stacking energy: -355.288 Base-Backbone interact. energy: 0.159 local terms energy: -492.530306 where: bonds (distance) C4'-P energy: -132.301 bonds (distance) P-C4' energy: -141.977 flat angles C4'-P-C4' energy: -109.560 flat angles P-C4'-P energy: -72.399 tors. eta vs tors. theta energy: -36.292 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: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -2842.266797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2842.266797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2842.492148 (E_RNA) where: Base-Base interactions energy: -1951.173 where: short stacking energy: -890.013 Base-Backbone interact. energy: -1.948 local terms energy: -889.371484 where: bonds (distance) C4'-P energy: -170.896 bonds (distance) P-C4' energy: -146.138 flat angles C4'-P-C4' energy: -196.142 flat angles P-C4'-P energy: -143.469 tors. eta vs tors. theta energy: -232.726 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: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -2668.385499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.385499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.120542 (E_RNA) where: Base-Base interactions energy: -1792.101 where: short stacking energy: -834.415 Base-Backbone interact. energy: -2.621 local terms energy: -874.398844 where: bonds (distance) C4'-P energy: -157.532 bonds (distance) P-C4' energy: -168.381 flat angles C4'-P-C4' energy: -177.761 flat angles P-C4'-P energy: -135.094 tors. eta vs tors. theta energy: -235.631 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: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -2584.495230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.495230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.181453 (E_RNA) where: Base-Base interactions energy: -1750.338 where: short stacking energy: -768.930 Base-Backbone interact. energy: -0.498 local terms energy: -834.345950 where: bonds (distance) C4'-P energy: -155.201 bonds (distance) P-C4' energy: -175.836 flat angles C4'-P-C4' energy: -187.016 flat angles P-C4'-P energy: -112.287 tors. eta vs tors. theta energy: -204.006 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: 86 Temperature: 1.050000 Total energy: -2449.348375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.348375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.194393 (E_RNA) where: Base-Base interactions energy: -1647.735 where: short stacking energy: -699.398 Base-Backbone interact. energy: -1.492 local terms energy: -800.967374 where: bonds (distance) C4'-P energy: -177.924 bonds (distance) P-C4' energy: -142.501 flat angles C4'-P-C4' energy: -173.856 flat angles P-C4'-P energy: -129.342 tors. eta vs tors. theta energy: -177.345 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: 86 Temperature: 1.100000 Total energy: -2266.084741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.084741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.676543 (E_RNA) where: Base-Base interactions energy: -1524.790 where: short stacking energy: -689.475 Base-Backbone interact. energy: -1.452 local terms energy: -740.434626 where: bonds (distance) C4'-P energy: -152.845 bonds (distance) P-C4' energy: -142.043 flat angles C4'-P-C4' energy: -168.225 flat angles P-C4'-P energy: -101.687 tors. eta vs tors. theta energy: -175.635 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: 6, replica: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -2167.226843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.226843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.188897 (E_RNA) where: Base-Base interactions energy: -1452.428 where: short stacking energy: -662.419 Base-Backbone interact. energy: -2.098 local terms energy: -713.663131 where: bonds (distance) C4'-P energy: -143.692 bonds (distance) P-C4' energy: -137.361 flat angles C4'-P-C4' energy: -163.066 flat angles P-C4'-P energy: -106.170 tors. eta vs tors. theta energy: -163.375 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: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1965.788420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.788420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.721542 (E_RNA) where: Base-Base interactions energy: -1306.202 where: short stacking energy: -564.675 Base-Backbone interact. energy: 1.124 local terms energy: -661.643584 where: bonds (distance) C4'-P energy: -129.052 bonds (distance) P-C4' energy: -151.216 flat angles C4'-P-C4' energy: -144.521 flat angles P-C4'-P energy: -109.929 tors. eta vs tors. theta energy: -126.926 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: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1767.079099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.079099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.999020 (E_RNA) where: Base-Base interactions energy: -1155.846 where: short stacking energy: -512.111 Base-Backbone interact. energy: -0.546 local terms energy: -611.606425 where: bonds (distance) C4'-P energy: -150.296 bonds (distance) P-C4' energy: -134.085 flat angles C4'-P-C4' energy: -135.196 flat angles P-C4'-P energy: -87.169 tors. eta vs tors. theta energy: -104.861 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: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -1421.351358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.351358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.082186 (E_RNA) where: Base-Base interactions energy: -874.742 where: short stacking energy: -408.378 Base-Backbone interact. energy: 1.600 local terms energy: -548.940161 where: bonds (distance) C4'-P energy: -142.875 bonds (distance) P-C4' energy: -150.267 flat angles C4'-P-C4' energy: -125.960 flat angles P-C4'-P energy: -81.494 tors. eta vs tors. theta energy: -48.345 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: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1226.922826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.922826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.424866 (E_RNA) where: Base-Base interactions energy: -734.544 where: short stacking energy: -354.279 Base-Backbone interact. energy: -1.361 local terms energy: -492.519275 where: bonds (distance) C4'-P energy: -129.813 bonds (distance) P-C4' energy: -122.254 flat angles C4'-P-C4' energy: -106.271 flat angles P-C4'-P energy: -100.816 tors. eta vs tors. theta energy: -33.365 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: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -2840.623835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2840.623835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.291321 (E_RNA) where: Base-Base interactions energy: -1935.016 where: short stacking energy: -876.903 Base-Backbone interact. energy: 0.205 local terms energy: -906.480541 where: bonds (distance) C4'-P energy: -158.818 bonds (distance) P-C4' energy: -184.185 flat angles C4'-P-C4' energy: -187.914 flat angles P-C4'-P energy: -125.914 tors. eta vs tors. theta energy: -249.650 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: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -2635.110147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.110147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2635.201418 (E_RNA) where: Base-Base interactions energy: -1774.616 where: short stacking energy: -827.094 Base-Backbone interact. energy: 0.219 local terms energy: -860.804449 where: bonds (distance) C4'-P energy: -163.689 bonds (distance) P-C4' energy: -168.051 flat angles C4'-P-C4' energy: -179.803 flat angles P-C4'-P energy: -123.043 tors. eta vs tors. theta energy: -226.218 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -2602.249188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.249188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.520404 (E_RNA) where: Base-Base interactions energy: -1752.610 where: short stacking energy: -765.753 Base-Backbone interact. energy: -1.346 local terms energy: -848.564333 where: bonds (distance) C4'-P energy: -160.133 bonds (distance) P-C4' energy: -167.476 flat angles C4'-P-C4' energy: -191.250 flat angles P-C4'-P energy: -121.129 tors. eta vs tors. theta energy: -208.577 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: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -2519.478374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.478374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.995825 (E_RNA) where: Base-Base interactions energy: -1729.403 where: short stacking energy: -771.466 Base-Backbone interact. energy: 0.175 local terms energy: -790.767055 where: bonds (distance) C4'-P energy: -154.780 bonds (distance) P-C4' energy: -149.956 flat angles C4'-P-C4' energy: -164.877 flat angles P-C4'-P energy: -115.320 tors. eta vs tors. theta energy: -205.834 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: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -2374.575610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.575610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.375346 (E_RNA) where: Base-Base interactions energy: -1613.010 where: short stacking energy: -734.258 Base-Backbone interact. energy: -1.995 local terms energy: -760.370148 where: bonds (distance) C4'-P energy: -153.294 bonds (distance) P-C4' energy: -143.132 flat angles C4'-P-C4' energy: -154.382 flat angles P-C4'-P energy: -116.429 tors. eta vs tors. theta energy: -193.134 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: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -2104.502774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.502774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.063798 (E_RNA) where: Base-Base interactions energy: -1409.750 where: short stacking energy: -625.543 Base-Backbone interact. energy: -2.875 local terms energy: -692.438382 where: bonds (distance) C4'-P energy: -124.639 bonds (distance) P-C4' energy: -156.796 flat angles C4'-P-C4' energy: -168.745 flat angles P-C4'-P energy: -96.686 tors. eta vs tors. theta energy: -145.572 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: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1905.044811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.044811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.309891 (E_RNA) where: Base-Base interactions energy: -1259.676 where: short stacking energy: -550.480 Base-Backbone interact. energy: 1.951 local terms energy: -648.585034 where: bonds (distance) C4'-P energy: -168.024 bonds (distance) P-C4' energy: -129.518 flat angles C4'-P-C4' energy: -139.150 flat angles P-C4'-P energy: -100.093 tors. eta vs tors. theta energy: -111.799 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1714.943658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.943658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.810173 (E_RNA) where: Base-Base interactions energy: -1118.717 where: short stacking energy: -530.916 Base-Backbone interact. energy: 4.901 local terms energy: -601.993567 where: bonds (distance) C4'-P energy: -117.574 bonds (distance) P-C4' energy: -144.496 flat angles C4'-P-C4' energy: -146.160 flat angles P-C4'-P energy: -86.404 tors. eta vs tors. theta energy: -107.359 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: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -1435.511699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.511699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.254156 (E_RNA) where: Base-Base interactions energy: -856.286 where: short stacking energy: -428.173 Base-Backbone interact. energy: -1.543 local terms energy: -578.424826 where: bonds (distance) C4'-P energy: -147.663 bonds (distance) P-C4' energy: -143.965 flat angles C4'-P-C4' energy: -139.544 flat angles P-C4'-P energy: -59.806 tors. eta vs tors. theta energy: -87.447 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: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1292.125135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.125135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.431051 (E_RNA) where: Base-Base interactions energy: -790.500 where: short stacking energy: -387.597 Base-Backbone interact. energy: -3.926 local terms energy: -499.005201 where: bonds (distance) C4'-P energy: -105.833 bonds (distance) P-C4' energy: -140.205 flat angles C4'-P-C4' energy: -125.860 flat angles P-C4'-P energy: -75.817 tors. eta vs tors. theta energy: -51.290 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: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -2836.195575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2836.195575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2838.490984 (E_RNA) where: Base-Base interactions energy: -1940.838 where: short stacking energy: -861.070 Base-Backbone interact. energy: -1.242 local terms energy: -896.411003 where: bonds (distance) C4'-P energy: -170.798 bonds (distance) P-C4' energy: -175.393 flat angles C4'-P-C4' energy: -176.831 flat angles P-C4'-P energy: -141.164 tors. eta vs tors. theta energy: -232.226 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -2636.809962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.809962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.364302 (E_RNA) where: Base-Base interactions energy: -1776.802 where: short stacking energy: -818.971 Base-Backbone interact. energy: -3.670 local terms energy: -856.891734 where: bonds (distance) C4'-P energy: -160.910 bonds (distance) P-C4' energy: -156.252 flat angles C4'-P-C4' energy: -181.421 flat angles P-C4'-P energy: -132.050 tors. eta vs tors. theta energy: -226.259 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: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -2547.104397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.104397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.494754 (E_RNA) where: Base-Base interactions energy: -1762.886 where: short stacking energy: -747.912 Base-Backbone interact. energy: 0.204 local terms energy: -784.813100 where: bonds (distance) C4'-P energy: -161.120 bonds (distance) P-C4' energy: -141.994 flat angles C4'-P-C4' energy: -173.211 flat angles P-C4'-P energy: -112.293 tors. eta vs tors. theta energy: -196.196 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: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -2453.692762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.692762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.009269 (E_RNA) where: Base-Base interactions energy: -1696.937 where: short stacking energy: -736.242 Base-Backbone interact. energy: -0.598 local terms energy: -756.474386 where: bonds (distance) C4'-P energy: -143.316 bonds (distance) P-C4' energy: -162.902 flat angles C4'-P-C4' energy: -166.150 flat angles P-C4'-P energy: -94.154 tors. eta vs tors. theta energy: -189.952 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: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -2335.686123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.686123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.985507 (E_RNA) where: Base-Base interactions energy: -1558.179 where: short stacking energy: -689.518 Base-Backbone interact. energy: 0.690 local terms energy: -778.496903 where: bonds (distance) C4'-P energy: -136.885 bonds (distance) P-C4' energy: -149.392 flat angles C4'-P-C4' energy: -175.411 flat angles P-C4'-P energy: -121.545 tors. eta vs tors. theta energy: -195.264 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: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -2065.242549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.242549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.609323 (E_RNA) where: Base-Base interactions energy: -1382.918 where: short stacking energy: -621.296 Base-Backbone interact. energy: 3.013 local terms energy: -687.704542 where: bonds (distance) C4'-P energy: -144.324 bonds (distance) P-C4' energy: -148.606 flat angles C4'-P-C4' energy: -157.486 flat angles P-C4'-P energy: -76.077 tors. eta vs tors. theta energy: -161.212 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1962.130315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.130315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.198836 (E_RNA) where: Base-Base interactions energy: -1309.863 where: short stacking energy: -613.452 Base-Backbone interact. energy: -3.818 local terms energy: -649.518154 where: bonds (distance) C4'-P energy: -129.479 bonds (distance) P-C4' energy: -137.390 flat angles C4'-P-C4' energy: -150.446 flat angles P-C4'-P energy: -89.039 tors. eta vs tors. theta energy: -143.166 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: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1732.329680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.329680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.801785 (E_RNA) where: Base-Base interactions energy: -1129.586 where: short stacking energy: -512.665 Base-Backbone interact. energy: -2.852 local terms energy: -600.363277 where: bonds (distance) C4'-P energy: -118.557 bonds (distance) P-C4' energy: -155.149 flat angles C4'-P-C4' energy: -141.709 flat angles P-C4'-P energy: -86.364 tors. eta vs tors. theta energy: -98.584 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: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -1357.169982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.169982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.864636 (E_RNA) where: Base-Base interactions energy: -808.268 where: short stacking energy: -401.243 Base-Backbone interact. energy: -2.575 local terms energy: -547.022286 where: bonds (distance) C4'-P energy: -129.857 bonds (distance) P-C4' energy: -139.683 flat angles C4'-P-C4' energy: -125.522 flat angles P-C4'-P energy: -93.789 tors. eta vs tors. theta energy: -58.172 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: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -1279.120498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.120498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.064346 (E_RNA) where: Base-Base interactions energy: -777.526 where: short stacking energy: -375.090 Base-Backbone interact. energy: -1.731 local terms energy: -500.807375 where: bonds (distance) C4'-P energy: -119.220 bonds (distance) P-C4' energy: -136.550 flat angles C4'-P-C4' energy: -119.912 flat angles P-C4'-P energy: -82.541 tors. eta vs tors. theta energy: -42.584 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: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -2799.680503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.680503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2799.987539 (E_RNA) where: Base-Base interactions energy: -1919.767 where: short stacking energy: -865.851 Base-Backbone interact. energy: -1.654 local terms energy: -878.567295 where: bonds (distance) C4'-P energy: -155.610 bonds (distance) P-C4' energy: -164.854 flat angles C4'-P-C4' energy: -182.721 flat angles P-C4'-P energy: -139.970 tors. eta vs tors. theta energy: -235.412 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: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -2646.787054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.787054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.905957 (E_RNA) where: Base-Base interactions energy: -1792.774 where: short stacking energy: -822.693 Base-Backbone interact. energy: -2.673 local terms energy: -852.459204 where: bonds (distance) C4'-P energy: -169.890 bonds (distance) P-C4' energy: -166.305 flat angles C4'-P-C4' energy: -186.064 flat angles P-C4'-P energy: -125.614 tors. eta vs tors. theta energy: -204.585 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: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -2560.575603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.575603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.880218 (E_RNA) where: Base-Base interactions energy: -1777.752 where: short stacking energy: -781.429 Base-Backbone interact. energy: -2.467 local terms energy: -780.661274 where: bonds (distance) C4'-P energy: -128.805 bonds (distance) P-C4' energy: -150.807 flat angles C4'-P-C4' energy: -187.166 flat angles P-C4'-P energy: -110.252 tors. eta vs tors. theta energy: -203.631 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: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -2454.024145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.024145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.635240 (E_RNA) where: Base-Base interactions energy: -1692.757 where: short stacking energy: -767.211 Base-Backbone interact. energy: -5.081 local terms energy: -756.798214 where: bonds (distance) C4'-P energy: -148.012 bonds (distance) P-C4' energy: -148.962 flat angles C4'-P-C4' energy: -157.360 flat angles P-C4'-P energy: -107.307 tors. eta vs tors. theta energy: -195.157 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: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -2375.789320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.789320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.612962 (E_RNA) where: Base-Base interactions energy: -1605.606 where: short stacking energy: -713.812 Base-Backbone interact. energy: -1.033 local terms energy: -769.973839 where: bonds (distance) C4'-P energy: -150.514 bonds (distance) P-C4' energy: -154.317 flat angles C4'-P-C4' energy: -174.379 flat angles P-C4'-P energy: -111.096 tors. eta vs tors. theta energy: -179.667 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: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -2162.383550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.383550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.424413 (E_RNA) where: Base-Base interactions energy: -1450.524 where: short stacking energy: -675.986 Base-Backbone interact. energy: -0.198 local terms energy: -713.702384 where: bonds (distance) C4'-P energy: -151.390 bonds (distance) P-C4' energy: -138.747 flat angles C4'-P-C4' energy: -168.457 flat angles P-C4'-P energy: -94.424 tors. eta vs tors. theta energy: -160.684 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: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -2061.457712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.457712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.385976 (E_RNA) where: Base-Base interactions energy: -1384.025 where: short stacking energy: -610.910 Base-Backbone interact. energy: -3.286 local terms energy: -675.075035 where: bonds (distance) C4'-P energy: -135.958 bonds (distance) P-C4' energy: -156.254 flat angles C4'-P-C4' energy: -148.206 flat angles P-C4'-P energy: -90.536 tors. eta vs tors. theta energy: -144.122 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: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1671.253553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.253553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.033767 (E_RNA) where: Base-Base interactions energy: -1052.569 where: short stacking energy: -460.838 Base-Backbone interact. energy: 3.292 local terms energy: -622.756696 where: bonds (distance) C4'-P energy: -148.004 bonds (distance) P-C4' energy: -168.551 flat angles C4'-P-C4' energy: -136.728 flat angles P-C4'-P energy: -89.043 tors. eta vs tors. theta energy: -80.430 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: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -1365.976083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.976083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.744942 (E_RNA) where: Base-Base interactions energy: -859.839 where: short stacking energy: -407.065 Base-Backbone interact. energy: 7.693 local terms energy: -514.598141 where: bonds (distance) C4'-P energy: -117.073 bonds (distance) P-C4' energy: -109.829 flat angles C4'-P-C4' energy: -139.524 flat angles P-C4'-P energy: -81.098 tors. eta vs tors. theta energy: -67.075 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: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1271.229058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.229058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.623404 (E_RNA) where: Base-Base interactions energy: -774.689 where: short stacking energy: -390.013 Base-Backbone interact. energy: 3.532 local terms energy: -501.467065 where: bonds (distance) C4'-P energy: -124.560 bonds (distance) P-C4' energy: -132.691 flat angles C4'-P-C4' energy: -122.999 flat angles P-C4'-P energy: -70.244 tors. eta vs tors. theta energy: -50.973 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: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -2812.790552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2812.790552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2813.344842 (E_RNA) where: Base-Base interactions energy: -1940.435 where: short stacking energy: -892.304 Base-Backbone interact. energy: -2.321 local terms energy: -870.588496 where: bonds (distance) C4'-P energy: -163.958 bonds (distance) P-C4' energy: -170.193 flat angles C4'-P-C4' energy: -181.968 flat angles P-C4'-P energy: -124.142 tors. eta vs tors. theta energy: -230.328 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: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -2652.938217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.938217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.462667 (E_RNA) where: Base-Base interactions energy: -1788.387 where: short stacking energy: -821.099 Base-Backbone interact. energy: -2.538 local terms energy: -863.537144 where: bonds (distance) C4'-P energy: -158.710 bonds (distance) P-C4' energy: -168.263 flat angles C4'-P-C4' energy: -190.727 flat angles P-C4'-P energy: -123.382 tors. eta vs tors. theta energy: -222.455 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -2518.280596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.280596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.832479 (E_RNA) where: Base-Base interactions energy: -1745.687 where: short stacking energy: -780.106 Base-Backbone interact. energy: 0.413 local terms energy: -773.558091 where: bonds (distance) C4'-P energy: -151.263 bonds (distance) P-C4' energy: -139.369 flat angles C4'-P-C4' energy: -171.095 flat angles P-C4'-P energy: -103.790 tors. eta vs tors. theta energy: -208.042 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: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -2520.390668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.390668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.105667 (E_RNA) where: Base-Base interactions energy: -1739.466 where: short stacking energy: -733.938 Base-Backbone interact. energy: -1.460 local terms energy: -780.179983 where: bonds (distance) C4'-P energy: -164.584 bonds (distance) P-C4' energy: -158.451 flat angles C4'-P-C4' energy: -181.195 flat angles P-C4'-P energy: -93.665 tors. eta vs tors. theta energy: -182.285 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: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -2329.191890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.191890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.564675 (E_RNA) where: Base-Base interactions energy: -1577.906 where: short stacking energy: -725.079 Base-Backbone interact. energy: -0.873 local terms energy: -750.785464 where: bonds (distance) C4'-P energy: -132.514 bonds (distance) P-C4' energy: -141.078 flat angles C4'-P-C4' energy: -173.266 flat angles P-C4'-P energy: -115.584 tors. eta vs tors. theta energy: -188.343 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: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -2046.034715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.034715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.461707 (E_RNA) where: Base-Base interactions energy: -1369.613 where: short stacking energy: -639.285 Base-Backbone interact. energy: -3.464 local terms energy: -673.384334 where: bonds (distance) C4'-P energy: -125.633 bonds (distance) P-C4' energy: -140.239 flat angles C4'-P-C4' energy: -163.064 flat angles P-C4'-P energy: -86.158 tors. eta vs tors. theta energy: -158.289 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: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1976.601524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.601524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.906014 (E_RNA) where: Base-Base interactions energy: -1300.819 where: short stacking energy: -583.304 Base-Backbone interact. energy: -2.366 local terms energy: -673.720541 where: bonds (distance) C4'-P energy: -157.442 bonds (distance) P-C4' energy: -133.341 flat angles C4'-P-C4' energy: -149.678 flat angles P-C4'-P energy: -100.385 tors. eta vs tors. theta energy: -132.874 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: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1735.971304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.971304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.638344 (E_RNA) where: Base-Base interactions energy: -1135.048 where: short stacking energy: -489.895 Base-Backbone interact. energy: 0.118 local terms energy: -601.708988 where: bonds (distance) C4'-P energy: -146.758 bonds (distance) P-C4' energy: -155.432 flat angles C4'-P-C4' energy: -131.230 flat angles P-C4'-P energy: -76.583 tors. eta vs tors. theta energy: -91.706 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: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -1378.015317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.015317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.652062 (E_RNA) where: Base-Base interactions energy: -873.043 where: short stacking energy: -419.484 Base-Backbone interact. energy: -0.471 local terms energy: -505.137863 where: bonds (distance) C4'-P energy: -132.672 bonds (distance) P-C4' energy: -125.739 flat angles C4'-P-C4' energy: -135.467 flat angles P-C4'-P energy: -63.111 tors. eta vs tors. theta energy: -48.149 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: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1396.539911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.539911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.462820 (E_RNA) where: Base-Base interactions energy: -838.083 where: short stacking energy: -440.382 Base-Backbone interact. energy: -0.211 local terms energy: -559.168639 where: bonds (distance) C4'-P energy: -115.357 bonds (distance) P-C4' energy: -141.477 flat angles C4'-P-C4' energy: -155.007 flat angles P-C4'-P energy: -60.694 tors. eta vs tors. theta energy: -86.634 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -2827.284651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2827.284651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.696518 (E_RNA) where: Base-Base interactions energy: -1943.482 where: short stacking energy: -854.190 Base-Backbone interact. energy: -3.267 local terms energy: -880.947596 where: bonds (distance) C4'-P energy: -166.082 bonds (distance) P-C4' energy: -163.965 flat angles C4'-P-C4' energy: -196.457 flat angles P-C4'-P energy: -119.698 tors. eta vs tors. theta energy: -234.746 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: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -2681.815015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.815015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.403217 (E_RNA) where: Base-Base interactions energy: -1817.058 where: short stacking energy: -841.649 Base-Backbone interact. energy: 1.694 local terms energy: -867.039339 where: bonds (distance) C4'-P energy: -151.022 bonds (distance) P-C4' energy: -160.883 flat angles C4'-P-C4' energy: -192.503 flat angles P-C4'-P energy: -122.527 tors. eta vs tors. theta energy: -240.104 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: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -2558.429362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.429362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.634625 (E_RNA) where: Base-Base interactions energy: -1754.479 where: short stacking energy: -817.802 Base-Backbone interact. energy: -0.544 local terms energy: -803.611596 where: bonds (distance) C4'-P energy: -148.314 bonds (distance) P-C4' energy: -149.175 flat angles C4'-P-C4' energy: -177.739 flat angles P-C4'-P energy: -114.479 tors. eta vs tors. theta energy: -213.904 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: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -2589.914311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.914311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.624869 (E_RNA) where: Base-Base interactions energy: -1769.358 where: short stacking energy: -763.008 Base-Backbone interact. energy: -1.605 local terms energy: -819.661560 where: bonds (distance) C4'-P energy: -158.800 bonds (distance) P-C4' energy: -166.216 flat angles C4'-P-C4' energy: -172.614 flat angles P-C4'-P energy: -129.213 tors. eta vs tors. theta energy: -192.819 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: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -2299.005291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.005291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.224481 (E_RNA) where: Base-Base interactions energy: -1572.052 where: short stacking energy: -722.229 Base-Backbone interact. energy: -1.771 local terms energy: -725.401768 where: bonds (distance) C4'-P energy: -140.151 bonds (distance) P-C4' energy: -135.138 flat angles C4'-P-C4' energy: -160.067 flat angles P-C4'-P energy: -94.811 tors. eta vs tors. theta energy: -195.235 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: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -2019.640532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.640532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.360968 (E_RNA) where: Base-Base interactions energy: -1320.785 where: short stacking energy: -590.036 Base-Backbone interact. energy: -1.992 local terms energy: -697.583128 where: bonds (distance) C4'-P energy: -145.837 bonds (distance) P-C4' energy: -150.003 flat angles C4'-P-C4' energy: -159.760 flat angles P-C4'-P energy: -109.056 tors. eta vs tors. theta energy: -132.927 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: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1930.862306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.862306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.431377 (E_RNA) where: Base-Base interactions energy: -1276.827 where: short stacking energy: -586.475 Base-Backbone interact. energy: -3.796 local terms energy: -650.808930 where: bonds (distance) C4'-P energy: -130.360 bonds (distance) P-C4' energy: -143.249 flat angles C4'-P-C4' energy: -154.871 flat angles P-C4'-P energy: -92.815 tors. eta vs tors. theta energy: -129.515 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: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1739.938012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.938012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.446313 (E_RNA) where: Base-Base interactions energy: -1118.619 where: short stacking energy: -511.277 Base-Backbone interact. energy: -0.531 local terms energy: -621.296393 where: bonds (distance) C4'-P energy: -150.666 bonds (distance) P-C4' energy: -142.376 flat angles C4'-P-C4' energy: -139.023 flat angles P-C4'-P energy: -87.221 tors. eta vs tors. theta energy: -102.011 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: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -1513.494724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.494724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.048769 (E_RNA) where: Base-Base interactions energy: -960.634 where: short stacking energy: -441.224 Base-Backbone interact. energy: -3.537 local terms energy: -549.877525 where: bonds (distance) C4'-P energy: -121.782 bonds (distance) P-C4' energy: -144.089 flat angles C4'-P-C4' energy: -144.341 flat angles P-C4'-P energy: -71.829 tors. eta vs tors. theta energy: -67.836 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: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -1243.232280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.232280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.280344 (E_RNA) where: Base-Base interactions energy: -711.587 where: short stacking energy: -347.785 Base-Backbone interact. energy: 0.024 local terms energy: -532.717407 where: bonds (distance) C4'-P energy: -138.861 bonds (distance) P-C4' energy: -136.451 flat angles C4'-P-C4' energy: -129.060 flat angles P-C4'-P energy: -70.953 tors. eta vs tors. theta energy: -57.394 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: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -2827.974576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2827.974576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2828.164448 (E_RNA) where: Base-Base interactions energy: -1936.044 where: short stacking energy: -884.916 Base-Backbone interact. energy: -3.004 local terms energy: -889.116397 where: bonds (distance) C4'-P energy: -157.906 bonds (distance) P-C4' energy: -170.709 flat angles C4'-P-C4' energy: -183.151 flat angles P-C4'-P energy: -138.810 tors. eta vs tors. theta energy: -238.541 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -2639.143830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.143830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.543869 (E_RNA) where: Base-Base interactions energy: -1780.906 where: short stacking energy: -812.834 Base-Backbone interact. energy: -1.917 local terms energy: -856.721377 where: bonds (distance) C4'-P energy: -151.918 bonds (distance) P-C4' energy: -160.408 flat angles C4'-P-C4' energy: -191.523 flat angles P-C4'-P energy: -126.871 tors. eta vs tors. theta energy: -226.002 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: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -2593.386761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.386761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.978962 (E_RNA) where: Base-Base interactions energy: -1798.174 where: short stacking energy: -819.699 Base-Backbone interact. energy: -0.038 local terms energy: -795.767152 where: bonds (distance) C4'-P energy: -155.870 bonds (distance) P-C4' energy: -159.674 flat angles C4'-P-C4' energy: -159.456 flat angles P-C4'-P energy: -98.360 tors. eta vs tors. theta energy: -222.407 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: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -2530.095558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.095558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.297931 (E_RNA) where: Base-Base interactions energy: -1758.066 where: short stacking energy: -757.108 Base-Backbone interact. energy: -1.630 local terms energy: -770.602131 where: bonds (distance) C4'-P energy: -134.145 bonds (distance) P-C4' energy: -162.689 flat angles C4'-P-C4' energy: -167.776 flat angles P-C4'-P energy: -105.508 tors. eta vs tors. theta energy: -200.485 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: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -2369.925037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.925037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.394663 (E_RNA) where: Base-Base interactions energy: -1593.324 where: short stacking energy: -678.450 Base-Backbone interact. energy: -0.333 local terms energy: -776.737818 where: bonds (distance) C4'-P energy: -164.752 bonds (distance) P-C4' energy: -161.608 flat angles C4'-P-C4' energy: -175.337 flat angles P-C4'-P energy: -89.280 tors. eta vs tors. theta energy: -185.760 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: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -2055.403151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.403151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.078724 (E_RNA) where: Base-Base interactions energy: -1336.188 where: short stacking energy: -617.481 Base-Backbone interact. energy: -1.088 local terms energy: -718.803008 where: bonds (distance) C4'-P energy: -136.758 bonds (distance) P-C4' energy: -154.022 flat angles C4'-P-C4' energy: -173.738 flat angles P-C4'-P energy: -113.083 tors. eta vs tors. theta energy: -141.202 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: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1937.087890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.087890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.775929 (E_RNA) where: Base-Base interactions energy: -1317.174 where: short stacking energy: -575.984 Base-Backbone interact. energy: -1.115 local terms energy: -619.487074 where: bonds (distance) C4'-P energy: -142.782 bonds (distance) P-C4' energy: -122.864 flat angles C4'-P-C4' energy: -151.268 flat angles P-C4'-P energy: -89.419 tors. eta vs tors. theta energy: -113.154 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: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1704.837584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.837584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.846752 (E_RNA) where: Base-Base interactions energy: -1108.763 where: short stacking energy: -503.341 Base-Backbone interact. energy: 0.722 local terms energy: -597.806169 where: bonds (distance) C4'-P energy: -123.043 bonds (distance) P-C4' energy: -157.840 flat angles C4'-P-C4' energy: -133.819 flat angles P-C4'-P energy: -100.410 tors. eta vs tors. theta energy: -82.694 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: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -1404.240915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.240915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.716510 (E_RNA) where: Base-Base interactions energy: -868.362 where: short stacking energy: -427.579 Base-Backbone interact. energy: -2.581 local terms energy: -534.773832 where: bonds (distance) C4'-P energy: -135.558 bonds (distance) P-C4' energy: -135.491 flat angles C4'-P-C4' energy: -118.979 flat angles P-C4'-P energy: -87.192 tors. eta vs tors. theta energy: -57.554 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1272.761382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.761382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.661461 (E_RNA) where: Base-Base interactions energy: -742.673 where: short stacking energy: -342.085 Base-Backbone interact. energy: -2.150 local terms energy: -528.838500 where: bonds (distance) C4'-P energy: -128.383 bonds (distance) P-C4' energy: -148.429 flat angles C4'-P-C4' energy: -132.016 flat angles P-C4'-P energy: -79.235 tors. eta vs tors. theta energy: -40.776 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: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -2814.358726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2814.358726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2814.689006 (E_RNA) where: Base-Base interactions energy: -1929.164 where: short stacking energy: -854.416 Base-Backbone interact. energy: -3.780 local terms energy: -881.745178 where: bonds (distance) C4'-P energy: -171.628 bonds (distance) P-C4' energy: -166.187 flat angles C4'-P-C4' energy: -188.833 flat angles P-C4'-P energy: -113.873 tors. eta vs tors. theta energy: -241.224 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: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -2676.185331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.185331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.430362 (E_RNA) where: Base-Base interactions energy: -1791.082 where: short stacking energy: -800.249 Base-Backbone interact. energy: -3.587 local terms energy: -881.761438 where: bonds (distance) C4'-P energy: -169.807 bonds (distance) P-C4' energy: -169.555 flat angles C4'-P-C4' energy: -198.965 flat angles P-C4'-P energy: -120.399 tors. eta vs tors. theta energy: -223.036 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: 93 Temperature: 1.000000 Total energy: -2609.089071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.089071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.684922 (E_RNA) where: Base-Base interactions energy: -1781.959 where: short stacking energy: -817.422 Base-Backbone interact. energy: -4.283 local terms energy: -823.442988 where: bonds (distance) C4'-P energy: -161.980 bonds (distance) P-C4' energy: -150.678 flat angles C4'-P-C4' energy: -166.672 flat angles P-C4'-P energy: -122.376 tors. eta vs tors. theta energy: -221.737 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: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -2503.665796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.665796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.487501 (E_RNA) where: Base-Base interactions energy: -1730.395 where: short stacking energy: -730.193 Base-Backbone interact. energy: -6.953 local terms energy: -767.140276 where: bonds (distance) C4'-P energy: -151.381 bonds (distance) P-C4' energy: -158.386 flat angles C4'-P-C4' energy: -170.093 flat angles P-C4'-P energy: -112.747 tors. eta vs tors. theta energy: -174.533 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: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -2352.079082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.079082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.815134 (E_RNA) where: Base-Base interactions energy: -1583.820 where: short stacking energy: -708.486 Base-Backbone interact. energy: -2.884 local terms energy: -766.110483 where: bonds (distance) C4'-P energy: -137.147 bonds (distance) P-C4' energy: -161.987 flat angles C4'-P-C4' energy: -161.553 flat angles P-C4'-P energy: -115.470 tors. eta vs tors. theta energy: -189.953 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: 93 Temperature: 1.150000 Total energy: -2223.384557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.384557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.301689 (E_RNA) where: Base-Base interactions energy: -1473.691 where: short stacking energy: -685.238 Base-Backbone interact. energy: 2.630 local terms energy: -753.240423 where: bonds (distance) C4'-P energy: -146.540 bonds (distance) P-C4' energy: -135.891 flat angles C4'-P-C4' energy: -171.490 flat angles P-C4'-P energy: -107.314 tors. eta vs tors. theta energy: -192.005 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: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -2058.651315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.651315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.926340 (E_RNA) where: Base-Base interactions energy: -1389.581 where: short stacking energy: -607.181 Base-Backbone interact. energy: -3.455 local terms energy: -666.889723 where: bonds (distance) C4'-P energy: -130.003 bonds (distance) P-C4' energy: -145.949 flat angles C4'-P-C4' energy: -150.424 flat angles P-C4'-P energy: -94.644 tors. eta vs tors. theta energy: -145.869 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1815.473573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.473573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.810997 (E_RNA) where: Base-Base interactions energy: -1200.470 where: short stacking energy: -500.989 Base-Backbone interact. energy: 1.433 local terms energy: -616.774047 where: bonds (distance) C4'-P energy: -148.743 bonds (distance) P-C4' energy: -124.843 flat angles C4'-P-C4' energy: -141.544 flat angles P-C4'-P energy: -115.168 tors. eta vs tors. theta energy: -86.476 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: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -1492.310496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.310496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.143863 (E_RNA) where: Base-Base interactions energy: -920.661 where: short stacking energy: -417.313 Base-Backbone interact. energy: -1.263 local terms energy: -571.219815 where: bonds (distance) C4'-P energy: -147.165 bonds (distance) P-C4' energy: -121.172 flat angles C4'-P-C4' energy: -133.903 flat angles P-C4'-P energy: -82.463 tors. eta vs tors. theta energy: -86.517 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: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1250.665387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.665387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.415119 (E_RNA) where: Base-Base interactions energy: -756.433 where: short stacking energy: -362.842 Base-Backbone interact. energy: 0.493 local terms energy: -495.474333 where: bonds (distance) C4'-P energy: -133.040 bonds (distance) P-C4' energy: -153.699 flat angles C4'-P-C4' energy: -106.169 flat angles P-C4'-P energy: -68.903 tors. eta vs tors. theta energy: -33.664 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: 1, replica: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -2813.549808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2813.549808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2813.831168 (E_RNA) where: Base-Base interactions energy: -1939.599 where: short stacking energy: -869.664 Base-Backbone interact. energy: -0.706 local terms energy: -873.526158 where: bonds (distance) C4'-P energy: -150.633 bonds (distance) P-C4' energy: -171.347 flat angles C4'-P-C4' energy: -180.493 flat angles P-C4'-P energy: -125.218 tors. eta vs tors. theta energy: -245.836 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: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -2730.176685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.176685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.576236 (E_RNA) where: Base-Base interactions energy: -1835.535 where: short stacking energy: -833.726 Base-Backbone interact. energy: -1.833 local terms energy: -893.208015 where: bonds (distance) C4'-P energy: -175.083 bonds (distance) P-C4' energy: -161.308 flat angles C4'-P-C4' energy: -196.727 flat angles P-C4'-P energy: -121.190 tors. eta vs tors. theta energy: -238.901 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: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -2582.997907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.997907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.275999 (E_RNA) where: Base-Base interactions energy: -1752.254 where: short stacking energy: -767.785 Base-Backbone interact. energy: -3.529 local terms energy: -827.493144 where: bonds (distance) C4'-P energy: -164.343 bonds (distance) P-C4' energy: -151.549 flat angles C4'-P-C4' energy: -179.141 flat angles P-C4'-P energy: -121.932 tors. eta vs tors. theta energy: -210.528 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: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -2507.238723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.238723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.707355 (E_RNA) where: Base-Base interactions energy: -1718.573 where: short stacking energy: -726.941 Base-Backbone interact. energy: -4.696 local terms energy: -784.438887 where: bonds (distance) C4'-P energy: -154.409 bonds (distance) P-C4' energy: -160.032 flat angles C4'-P-C4' energy: -167.276 flat angles P-C4'-P energy: -108.848 tors. eta vs tors. theta energy: -193.873 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: 94 Temperature: 1.100000 Total energy: -2420.566075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.566075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.644271 (E_RNA) where: Base-Base interactions energy: -1620.571 where: short stacking energy: -736.185 Base-Backbone interact. energy: -2.641 local terms energy: -798.431852 where: bonds (distance) C4'-P energy: -176.620 bonds (distance) P-C4' energy: -145.657 flat angles C4'-P-C4' energy: -164.056 flat angles P-C4'-P energy: -104.159 tors. eta vs tors. theta energy: -207.940 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: 6, replica: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -2147.369154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.369154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.894557 (E_RNA) where: Base-Base interactions energy: -1459.706 where: short stacking energy: -634.315 Base-Backbone interact. energy: -1.019 local terms energy: -687.169736 where: bonds (distance) C4'-P energy: -120.973 bonds (distance) P-C4' energy: -153.196 flat angles C4'-P-C4' energy: -154.459 flat angles P-C4'-P energy: -105.478 tors. eta vs tors. theta energy: -153.064 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: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -2145.790612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.790612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.181464 (E_RNA) where: Base-Base interactions energy: -1479.887 where: short stacking energy: -653.630 Base-Backbone interact. energy: 1.202 local terms energy: -668.496234 where: bonds (distance) C4'-P energy: -115.773 bonds (distance) P-C4' energy: -128.278 flat angles C4'-P-C4' energy: -156.998 flat angles P-C4'-P energy: -109.812 tors. eta vs tors. theta energy: -157.635 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: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1749.863735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.863735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.426608 (E_RNA) where: Base-Base interactions energy: -1164.590 where: short stacking energy: -514.798 Base-Backbone interact. energy: -2.257 local terms energy: -583.579435 where: bonds (distance) C4'-P energy: -117.581 bonds (distance) P-C4' energy: -142.026 flat angles C4'-P-C4' energy: -136.831 flat angles P-C4'-P energy: -82.054 tors. eta vs tors. theta energy: -105.087 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: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -1526.746767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.746767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.611528 (E_RNA) where: Base-Base interactions energy: -969.906 where: short stacking energy: -444.059 Base-Backbone interact. energy: -0.012 local terms energy: -561.692941 where: bonds (distance) C4'-P energy: -126.744 bonds (distance) P-C4' energy: -140.978 flat angles C4'-P-C4' energy: -142.341 flat angles P-C4'-P energy: -75.005 tors. eta vs tors. theta energy: -76.625 Dist. restrs. and SS energy: 4.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1238.159279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.159279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.921791 (E_RNA) where: Base-Base interactions energy: -759.887 where: short stacking energy: -350.469 Base-Backbone interact. energy: -1.661 local terms energy: -477.373966 where: bonds (distance) C4'-P energy: -131.488 bonds (distance) P-C4' energy: -138.874 flat angles C4'-P-C4' energy: -106.949 flat angles P-C4'-P energy: -74.715 tors. eta vs tors. theta energy: -25.347 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: 1, replica: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -2846.759555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2846.759555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2847.045200 (E_RNA) where: Base-Base interactions energy: -1942.136 where: short stacking energy: -878.347 Base-Backbone interact. energy: -3.512 local terms energy: -901.396953 where: bonds (distance) C4'-P energy: -164.206 bonds (distance) P-C4' energy: -170.804 flat angles C4'-P-C4' energy: -193.229 flat angles P-C4'-P energy: -126.746 tors. eta vs tors. theta energy: -246.412 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: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -2712.780319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.780319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.999005 (E_RNA) where: Base-Base interactions energy: -1840.811 where: short stacking energy: -850.955 Base-Backbone interact. energy: -4.026 local terms energy: -868.161481 where: bonds (distance) C4'-P energy: -166.666 bonds (distance) P-C4' energy: -165.880 flat angles C4'-P-C4' energy: -188.448 flat angles P-C4'-P energy: -106.927 tors. eta vs tors. theta energy: -240.240 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: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -2584.255236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.255236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.672963 (E_RNA) where: Base-Base interactions energy: -1784.102 where: short stacking energy: -788.378 Base-Backbone interact. energy: -0.832 local terms energy: -799.738707 where: bonds (distance) C4'-P energy: -147.453 bonds (distance) P-C4' energy: -155.024 flat angles C4'-P-C4' energy: -167.092 flat angles P-C4'-P energy: -125.156 tors. eta vs tors. theta energy: -205.014 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: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -2467.584642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.584642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.047995 (E_RNA) where: Base-Base interactions energy: -1710.969 where: short stacking energy: -752.254 Base-Backbone interact. energy: -4.269 local terms energy: -752.810293 where: bonds (distance) C4'-P energy: -144.977 bonds (distance) P-C4' energy: -145.562 flat angles C4'-P-C4' energy: -159.829 flat angles P-C4'-P energy: -102.026 tors. eta vs tors. theta energy: -200.417 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: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -2398.298283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.298283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.054778 (E_RNA) where: Base-Base interactions energy: -1655.527 where: short stacking energy: -757.638 Base-Backbone interact. energy: -0.537 local terms energy: -742.990249 where: bonds (distance) C4'-P energy: -143.928 bonds (distance) P-C4' energy: -149.150 flat angles C4'-P-C4' energy: -158.180 flat angles P-C4'-P energy: -99.478 tors. eta vs tors. theta energy: -192.255 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: 95 Temperature: 1.150000 Total energy: -2127.909362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.909362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.438320 (E_RNA) where: Base-Base interactions energy: -1440.793 where: short stacking energy: -631.184 Base-Backbone interact. energy: -0.569 local terms energy: -687.076858 where: bonds (distance) C4'-P energy: -149.765 bonds (distance) P-C4' energy: -142.830 flat angles C4'-P-C4' energy: -144.119 flat angles P-C4'-P energy: -100.151 tors. eta vs tors. theta energy: -150.212 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: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -2040.342318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.342318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.760171 (E_RNA) where: Base-Base interactions energy: -1412.067 where: short stacking energy: -606.325 Base-Backbone interact. energy: 8.796 local terms energy: -637.489594 where: bonds (distance) C4'-P energy: -124.999 bonds (distance) P-C4' energy: -137.630 flat angles C4'-P-C4' energy: -141.617 flat angles P-C4'-P energy: -100.353 tors. eta vs tors. theta energy: -132.891 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: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -1746.953207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.953207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.076652 (E_RNA) where: Base-Base interactions energy: -1118.750 where: short stacking energy: -510.237 Base-Backbone interact. energy: 2.310 local terms energy: -631.636275 where: bonds (distance) C4'-P energy: -140.696 bonds (distance) P-C4' energy: -151.345 flat angles C4'-P-C4' energy: -146.345 flat angles P-C4'-P energy: -70.302 tors. eta vs tors. theta energy: -122.949 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: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -1566.565927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.565927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.510324 (E_RNA) where: Base-Base interactions energy: -1015.933 where: short stacking energy: -472.813 Base-Backbone interact. energy: -1.161 local terms energy: -551.416830 where: bonds (distance) C4'-P energy: -126.361 bonds (distance) P-C4' energy: -117.768 flat angles C4'-P-C4' energy: -145.486 flat angles P-C4'-P energy: -78.990 tors. eta vs tors. theta energy: -82.811 Dist. restrs. and SS energy: 1.944 (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: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -1272.821719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.821719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.526180 (E_RNA) where: Base-Base interactions energy: -798.856 where: short stacking energy: -349.749 Base-Backbone interact. energy: -0.732 local terms energy: -473.938812 where: bonds (distance) C4'-P energy: -104.607 bonds (distance) P-C4' energy: -138.203 flat angles C4'-P-C4' energy: -118.544 flat angles P-C4'-P energy: -67.548 tors. eta vs tors. theta energy: -45.037 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: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -2861.440903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2861.440903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.712383 (E_RNA) where: Base-Base interactions energy: -1978.492 where: short stacking energy: -881.267 Base-Backbone interact. energy: -3.655 local terms energy: -879.564969 where: bonds (distance) C4'-P energy: -164.785 bonds (distance) P-C4' energy: -166.579 flat angles C4'-P-C4' energy: -183.362 flat angles P-C4'-P energy: -127.427 tors. eta vs tors. theta energy: -237.412 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: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -2682.108849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.108849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.035140 (E_RNA) where: Base-Base interactions energy: -1808.378 where: short stacking energy: -824.527 Base-Backbone interact. energy: -2.155 local terms energy: -872.501565 where: bonds (distance) C4'-P energy: -174.945 bonds (distance) P-C4' energy: -156.005 flat angles C4'-P-C4' energy: -181.651 flat angles P-C4'-P energy: -119.138 tors. eta vs tors. theta energy: -240.762 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: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -2580.450500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.450500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.006363 (E_RNA) where: Base-Base interactions energy: -1764.834 where: short stacking energy: -782.812 Base-Backbone interact. energy: 1.695 local terms energy: -817.867232 where: bonds (distance) C4'-P energy: -162.350 bonds (distance) P-C4' energy: -165.800 flat angles C4'-P-C4' energy: -171.183 flat angles P-C4'-P energy: -109.187 tors. eta vs tors. theta energy: -209.347 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: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -2460.383557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.383557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.954351 (E_RNA) where: Base-Base interactions energy: -1670.900 where: short stacking energy: -700.064 Base-Backbone interact. energy: -0.919 local terms energy: -789.135557 where: bonds (distance) C4'-P energy: -169.324 bonds (distance) P-C4' energy: -146.144 flat angles C4'-P-C4' energy: -177.625 flat angles P-C4'-P energy: -111.505 tors. eta vs tors. theta energy: -184.539 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: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -2425.026441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.026441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.407934 (E_RNA) where: Base-Base interactions energy: -1642.470 where: short stacking energy: -728.171 Base-Backbone interact. energy: 1.404 local terms energy: -784.342600 where: bonds (distance) C4'-P energy: -126.919 bonds (distance) P-C4' energy: -160.892 flat angles C4'-P-C4' energy: -183.569 flat angles P-C4'-P energy: -110.418 tors. eta vs tors. theta energy: -202.545 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: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -2062.937290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.937290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.326017 (E_RNA) where: Base-Base interactions energy: -1362.771 where: short stacking energy: -636.607 Base-Backbone interact. energy: 4.210 local terms energy: -705.765895 where: bonds (distance) C4'-P energy: -134.620 bonds (distance) P-C4' energy: -151.614 flat angles C4'-P-C4' energy: -172.776 flat angles P-C4'-P energy: -95.694 tors. eta vs tors. theta energy: -151.061 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: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1991.630030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.630030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.896896 (E_RNA) where: Base-Base interactions energy: -1348.591 where: short stacking energy: -584.350 Base-Backbone interact. energy: -1.713 local terms energy: -642.592959 where: bonds (distance) C4'-P energy: -138.189 bonds (distance) P-C4' energy: -132.424 flat angles C4'-P-C4' energy: -163.367 flat angles P-C4'-P energy: -82.485 tors. eta vs tors. theta energy: -126.128 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1694.397490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.397490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.034438 (E_RNA) where: Base-Base interactions energy: -1091.553 where: short stacking energy: -511.678 Base-Backbone interact. energy: -2.514 local terms energy: -601.966709 where: bonds (distance) C4'-P energy: -141.041 bonds (distance) P-C4' energy: -126.243 flat angles C4'-P-C4' energy: -151.220 flat angles P-C4'-P energy: -84.386 tors. eta vs tors. theta energy: -99.076 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1502.179084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.179084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.609900 (E_RNA) where: Base-Base interactions energy: -931.912 where: short stacking energy: -459.389 Base-Backbone interact. energy: -2.076 local terms energy: -569.621604 where: bonds (distance) C4'-P energy: -128.261 bonds (distance) P-C4' energy: -135.997 flat angles C4'-P-C4' energy: -124.314 flat angles P-C4'-P energy: -96.453 tors. eta vs tors. theta energy: -84.596 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: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1268.029146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.029146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.691691 (E_RNA) where: Base-Base interactions energy: -737.383 where: short stacking energy: -363.969 Base-Backbone interact. energy: 1.009 local terms energy: -532.317881 where: bonds (distance) C4'-P energy: -124.709 bonds (distance) P-C4' energy: -134.451 flat angles C4'-P-C4' energy: -142.334 flat angles P-C4'-P energy: -84.853 tors. eta vs tors. theta energy: -45.970 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: 1, replica: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -2818.746446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.746446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2819.152414 (E_RNA) where: Base-Base interactions energy: -1933.203 where: short stacking energy: -894.617 Base-Backbone interact. energy: -0.876 local terms energy: -885.073578 where: bonds (distance) C4'-P energy: -161.777 bonds (distance) P-C4' energy: -172.082 flat angles C4'-P-C4' energy: -194.428 flat angles P-C4'-P energy: -110.720 tors. eta vs tors. theta energy: -246.067 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: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -2724.293971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.293971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.738841 (E_RNA) where: Base-Base interactions energy: -1851.943 where: short stacking energy: -837.280 Base-Backbone interact. energy: 0.468 local terms energy: -873.263937 where: bonds (distance) C4'-P energy: -160.018 bonds (distance) P-C4' energy: -169.646 flat angles C4'-P-C4' energy: -196.670 flat angles P-C4'-P energy: -111.893 tors. eta vs tors. theta energy: -235.037 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: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -2604.541503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.541503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.763219 (E_RNA) where: Base-Base interactions energy: -1778.835 where: short stacking energy: -771.132 Base-Backbone interact. energy: 1.788 local terms energy: -827.715391 where: bonds (distance) C4'-P energy: -154.301 bonds (distance) P-C4' energy: -152.844 flat angles C4'-P-C4' energy: -177.927 flat angles P-C4'-P energy: -127.311 tors. eta vs tors. theta energy: -215.332 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: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -2511.838826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.838826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.265327 (E_RNA) where: Base-Base interactions energy: -1743.858 where: short stacking energy: -753.502 Base-Backbone interact. energy: -3.481 local terms energy: -764.925636 where: bonds (distance) C4'-P energy: -129.631 bonds (distance) P-C4' energy: -157.785 flat angles C4'-P-C4' energy: -170.746 flat angles P-C4'-P energy: -115.671 tors. eta vs tors. theta energy: -191.092 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: 97 Temperature: 1.100000 Total energy: -2440.249383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.249383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.986352 (E_RNA) where: Base-Base interactions energy: -1658.655 where: short stacking energy: -723.523 Base-Backbone interact. energy: -4.237 local terms energy: -778.093739 where: bonds (distance) C4'-P energy: -150.556 bonds (distance) P-C4' energy: -148.976 flat angles C4'-P-C4' energy: -177.035 flat angles P-C4'-P energy: -116.004 tors. eta vs tors. theta energy: -185.523 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: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -2137.887769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.887769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.928960 (E_RNA) where: Base-Base interactions energy: -1436.938 where: short stacking energy: -643.786 Base-Backbone interact. energy: 0.174 local terms energy: -702.164495 where: bonds (distance) C4'-P energy: -156.713 bonds (distance) P-C4' energy: -134.433 flat angles C4'-P-C4' energy: -158.125 flat angles P-C4'-P energy: -102.395 tors. eta vs tors. theta energy: -150.498 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: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -2015.050144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.050144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.778405 (E_RNA) where: Base-Base interactions energy: -1326.649 where: short stacking energy: -586.157 Base-Backbone interact. energy: -1.247 local terms energy: -687.882346 where: bonds (distance) C4'-P energy: -143.062 bonds (distance) P-C4' energy: -161.382 flat angles C4'-P-C4' energy: -153.080 flat angles P-C4'-P energy: -102.647 tors. eta vs tors. theta energy: -127.712 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: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1736.033416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.033416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.921642 (E_RNA) where: Base-Base interactions energy: -1122.937 where: short stacking energy: -531.682 Base-Backbone interact. energy: -4.571 local terms energy: -609.414218 where: bonds (distance) C4'-P energy: -121.602 bonds (distance) P-C4' energy: -157.738 flat angles C4'-P-C4' energy: -132.763 flat angles P-C4'-P energy: -89.191 tors. eta vs tors. theta energy: -108.120 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: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1524.118480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.118480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.355412 (E_RNA) where: Base-Base interactions energy: -979.411 where: short stacking energy: -451.862 Base-Backbone interact. energy: -0.205 local terms energy: -545.739534 where: bonds (distance) C4'-P energy: -130.770 bonds (distance) P-C4' energy: -134.227 flat angles C4'-P-C4' energy: -126.795 flat angles P-C4'-P energy: -81.657 tors. eta vs tors. theta energy: -72.291 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: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1317.145317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.145317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.486704 (E_RNA) where: Base-Base interactions energy: -800.355 where: short stacking energy: -404.274 Base-Backbone interact. energy: 5.616 local terms energy: -523.747267 where: bonds (distance) C4'-P energy: -134.822 bonds (distance) P-C4' energy: -152.291 flat angles C4'-P-C4' energy: -126.657 flat angles P-C4'-P energy: -65.179 tors. eta vs tors. theta energy: -44.799 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: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -2817.652688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2817.652688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.050705 (E_RNA) where: Base-Base interactions energy: -1930.164 where: short stacking energy: -863.169 Base-Backbone interact. energy: -0.793 local terms energy: -887.094100 where: bonds (distance) C4'-P energy: -172.130 bonds (distance) P-C4' energy: -167.753 flat angles C4'-P-C4' energy: -183.764 flat angles P-C4'-P energy: -122.261 tors. eta vs tors. theta energy: -241.187 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: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -2708.467274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.467274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.655094 (E_RNA) where: Base-Base interactions energy: -1813.542 where: short stacking energy: -835.394 Base-Backbone interact. energy: 0.670 local terms energy: -895.782658 where: bonds (distance) C4'-P energy: -166.965 bonds (distance) P-C4' energy: -173.872 flat angles C4'-P-C4' energy: -191.895 flat angles P-C4'-P energy: -125.251 tors. eta vs tors. theta energy: -237.799 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: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -2634.096809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.096809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.580145 (E_RNA) where: Base-Base interactions energy: -1782.372 where: short stacking energy: -796.652 Base-Backbone interact. energy: -5.906 local terms energy: -846.302569 where: bonds (distance) C4'-P energy: -172.059 bonds (distance) P-C4' energy: -157.936 flat angles C4'-P-C4' energy: -174.290 flat angles P-C4'-P energy: -124.173 tors. eta vs tors. theta energy: -217.846 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: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -2555.303744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.303744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.499555 (E_RNA) where: Base-Base interactions energy: -1783.976 where: short stacking energy: -762.777 Base-Backbone interact. energy: 1.902 local terms energy: -773.424747 where: bonds (distance) C4'-P energy: -137.908 bonds (distance) P-C4' energy: -154.277 flat angles C4'-P-C4' energy: -180.498 flat angles P-C4'-P energy: -97.932 tors. eta vs tors. theta energy: -202.809 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: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -2439.931892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.931892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.711251 (E_RNA) where: Base-Base interactions energy: -1675.852 where: short stacking energy: -756.185 Base-Backbone interact. energy: -3.722 local terms energy: -761.136544 where: bonds (distance) C4'-P energy: -137.546 bonds (distance) P-C4' energy: -145.339 flat angles C4'-P-C4' energy: -181.674 flat angles P-C4'-P energy: -96.149 tors. eta vs tors. theta energy: -200.430 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: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -2208.699839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.699839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.700188 (E_RNA) where: Base-Base interactions energy: -1515.337 where: short stacking energy: -681.316 Base-Backbone interact. energy: -3.530 local terms energy: -690.833958 where: bonds (distance) C4'-P energy: -133.038 bonds (distance) P-C4' energy: -141.893 flat angles C4'-P-C4' energy: -149.351 flat angles P-C4'-P energy: -102.253 tors. eta vs tors. theta energy: -164.298 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: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -2004.683635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.683635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.460769 (E_RNA) where: Base-Base interactions energy: -1366.668 where: short stacking energy: -618.417 Base-Backbone interact. energy: 1.263 local terms energy: -640.055317 where: bonds (distance) C4'-P energy: -135.963 bonds (distance) P-C4' energy: -131.589 flat angles C4'-P-C4' energy: -140.587 flat angles P-C4'-P energy: -92.456 tors. eta vs tors. theta energy: -139.460 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: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1725.703077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.703077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.864809 (E_RNA) where: Base-Base interactions energy: -1129.769 where: short stacking energy: -488.355 Base-Backbone interact. energy: -1.731 local terms energy: -595.365244 where: bonds (distance) C4'-P energy: -135.112 bonds (distance) P-C4' energy: -149.218 flat angles C4'-P-C4' energy: -125.448 flat angles P-C4'-P energy: -82.351 tors. eta vs tors. theta energy: -103.237 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1475.712013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.712013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.875327 (E_RNA) where: Base-Base interactions energy: -924.844 where: short stacking energy: -463.362 Base-Backbone interact. energy: -0.980 local terms energy: -551.051429 where: bonds (distance) C4'-P energy: -128.678 bonds (distance) P-C4' energy: -137.334 flat angles C4'-P-C4' energy: -116.101 flat angles P-C4'-P energy: -94.380 tors. eta vs tors. theta energy: -74.558 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: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -1260.305391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.305391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.227376 (E_RNA) where: Base-Base interactions energy: -740.613 where: short stacking energy: -360.256 Base-Backbone interact. energy: 3.896 local terms energy: -525.510702 where: bonds (distance) C4'-P energy: -122.216 bonds (distance) P-C4' energy: -147.069 flat angles C4'-P-C4' energy: -128.364 flat angles P-C4'-P energy: -73.860 tors. eta vs tors. theta energy: -54.001 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -2830.632391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2830.632391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2831.288014 (E_RNA) where: Base-Base interactions energy: -1923.844 where: short stacking energy: -879.475 Base-Backbone interact. energy: -3.254 local terms energy: -904.189934 where: bonds (distance) C4'-P energy: -163.957 bonds (distance) P-C4' energy: -171.434 flat angles C4'-P-C4' energy: -197.496 flat angles P-C4'-P energy: -131.484 tors. eta vs tors. theta energy: -239.819 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: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -2690.620286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.620286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.827285 (E_RNA) where: Base-Base interactions energy: -1823.255 where: short stacking energy: -843.304 Base-Backbone interact. energy: -2.767 local terms energy: -865.805762 where: bonds (distance) C4'-P energy: -157.073 bonds (distance) P-C4' energy: -177.025 flat angles C4'-P-C4' energy: -178.038 flat angles P-C4'-P energy: -117.014 tors. eta vs tors. theta energy: -236.656 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -2595.320511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.320511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.568740 (E_RNA) where: Base-Base interactions energy: -1738.371 where: short stacking energy: -751.680 Base-Backbone interact. energy: -4.301 local terms energy: -852.895995 where: bonds (distance) C4'-P energy: -180.904 bonds (distance) P-C4' energy: -162.342 flat angles C4'-P-C4' energy: -181.202 flat angles P-C4'-P energy: -120.960 tors. eta vs tors. theta energy: -207.488 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: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -2495.105199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.105199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.438982 (E_RNA) where: Base-Base interactions energy: -1708.092 where: short stacking energy: -751.762 Base-Backbone interact. energy: -1.456 local terms energy: -785.891077 where: bonds (distance) C4'-P energy: -149.394 bonds (distance) P-C4' energy: -139.196 flat angles C4'-P-C4' energy: -174.194 flat angles P-C4'-P energy: -127.686 tors. eta vs tors. theta energy: -195.421 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: 99 Temperature: 1.100000 Total energy: -2449.915270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.915270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.752700 (E_RNA) where: Base-Base interactions energy: -1673.758 where: short stacking energy: -718.290 Base-Backbone interact. energy: -1.722 local terms energy: -775.272859 where: bonds (distance) C4'-P energy: -143.993 bonds (distance) P-C4' energy: -138.208 flat angles C4'-P-C4' energy: -181.260 flat angles P-C4'-P energy: -108.260 tors. eta vs tors. theta energy: -203.552 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: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -2129.664241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.664241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.044689 (E_RNA) where: Base-Base interactions energy: -1391.939 where: short stacking energy: -633.492 Base-Backbone interact. energy: -2.833 local terms energy: -736.273574 where: bonds (distance) C4'-P energy: -153.149 bonds (distance) P-C4' energy: -152.431 flat angles C4'-P-C4' energy: -160.753 flat angles P-C4'-P energy: -113.212 tors. eta vs tors. theta energy: -156.729 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: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1979.763006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.763006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.746869 (E_RNA) where: Base-Base interactions energy: -1353.757 where: short stacking energy: -576.709 Base-Backbone interact. energy: -0.921 local terms energy: -626.069146 where: bonds (distance) C4'-P energy: -130.521 bonds (distance) P-C4' energy: -133.585 flat angles C4'-P-C4' energy: -140.946 flat angles P-C4'-P energy: -93.360 tors. eta vs tors. theta energy: -127.657 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: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1799.786339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.786339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.427552 (E_RNA) where: Base-Base interactions energy: -1185.319 where: short stacking energy: -526.852 Base-Backbone interact. energy: -0.644 local terms energy: -614.464918 where: bonds (distance) C4'-P energy: -119.755 bonds (distance) P-C4' energy: -137.451 flat angles C4'-P-C4' energy: -158.772 flat angles P-C4'-P energy: -82.813 tors. eta vs tors. theta energy: -115.674 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: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -1401.435866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.435866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.666853 (E_RNA) where: Base-Base interactions energy: -864.674 where: short stacking energy: -420.261 Base-Backbone interact. energy: 2.207 local terms energy: -540.200554 where: bonds (distance) C4'-P energy: -114.852 bonds (distance) P-C4' energy: -142.545 flat angles C4'-P-C4' energy: -152.636 flat angles P-C4'-P energy: -74.936 tors. eta vs tors. theta energy: -55.232 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1284.978640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.978640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.623124 (E_RNA) where: Base-Base interactions energy: -780.377 where: short stacking energy: -342.523 Base-Backbone interact. energy: 5.303 local terms energy: -510.549511 where: bonds (distance) C4'-P energy: -146.709 bonds (distance) P-C4' energy: -141.666 flat angles C4'-P-C4' energy: -120.715 flat angles P-C4'-P energy: -72.647 tors. eta vs tors. theta energy: -28.812 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: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -2872.694595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2872.694595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2872.931940 (E_RNA) where: Base-Base interactions energy: -1973.726 where: short stacking energy: -886.904 Base-Backbone interact. energy: -2.070 local terms energy: -897.135810 where: bonds (distance) C4'-P energy: -165.987 bonds (distance) P-C4' energy: -167.826 flat angles C4'-P-C4' energy: -183.376 flat angles P-C4'-P energy: -128.487 tors. eta vs tors. theta energy: -251.459 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: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -2690.303664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.303664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.157240 (E_RNA) where: Base-Base interactions energy: -1832.691 where: short stacking energy: -836.159 Base-Backbone interact. energy: -4.238 local terms energy: -854.228461 where: bonds (distance) C4'-P energy: -158.377 bonds (distance) P-C4' energy: -151.196 flat angles C4'-P-C4' energy: -183.618 flat angles P-C4'-P energy: -129.364 tors. eta vs tors. theta energy: -231.673 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: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -2604.320542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.320542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.808311 (E_RNA) where: Base-Base interactions energy: -1773.464 where: short stacking energy: -813.649 Base-Backbone interact. energy: -2.094 local terms energy: -829.250554 where: bonds (distance) C4'-P energy: -156.572 bonds (distance) P-C4' energy: -161.598 flat angles C4'-P-C4' energy: -186.291 flat angles P-C4'-P energy: -114.247 tors. eta vs tors. theta energy: -210.543 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: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -2446.824398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.824398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.413037 (E_RNA) where: Base-Base interactions energy: -1667.893 where: short stacking energy: -727.100 Base-Backbone interact. energy: -0.634 local terms energy: -778.885950 where: bonds (distance) C4'-P energy: -166.688 bonds (distance) P-C4' energy: -159.544 flat angles C4'-P-C4' energy: -168.681 flat angles P-C4'-P energy: -112.935 tors. eta vs tors. theta energy: -171.038 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: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -2418.794999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.794999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.159913 (E_RNA) where: Base-Base interactions energy: -1691.573 where: short stacking energy: -730.124 Base-Backbone interact. energy: -6.523 local terms energy: -721.064091 where: bonds (distance) C4'-P energy: -137.209 bonds (distance) P-C4' energy: -130.259 flat angles C4'-P-C4' energy: -163.366 flat angles P-C4'-P energy: -106.440 tors. eta vs tors. theta energy: -183.790 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: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -2181.260798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.260798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.532036 (E_RNA) where: Base-Base interactions energy: -1467.998 where: short stacking energy: -670.809 Base-Backbone interact. energy: 0.022 local terms energy: -713.555343 where: bonds (distance) C4'-P energy: -138.652 bonds (distance) P-C4' energy: -146.287 flat angles C4'-P-C4' energy: -154.930 flat angles P-C4'-P energy: -101.380 tors. eta vs tors. theta energy: -172.306 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: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -2032.529625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.529625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.108526 (E_RNA) where: Base-Base interactions energy: -1375.902 where: short stacking energy: -599.678 Base-Backbone interact. energy: 1.713 local terms energy: -658.919842 where: bonds (distance) C4'-P energy: -138.563 bonds (distance) P-C4' energy: -128.229 flat angles C4'-P-C4' energy: -167.355 flat angles P-C4'-P energy: -95.299 tors. eta vs tors. theta energy: -129.474 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: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1747.571473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.571473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.101443 (E_RNA) where: Base-Base interactions energy: -1122.954 where: short stacking energy: -496.075 Base-Backbone interact. energy: 1.184 local terms energy: -627.331081 where: bonds (distance) C4'-P energy: -135.663 bonds (distance) P-C4' energy: -144.550 flat angles C4'-P-C4' energy: -149.498 flat angles P-C4'-P energy: -83.673 tors. eta vs tors. theta energy: -113.946 Dist. restrs. and SS energy: 1.530 (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: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -1454.732529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.732529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.344628 (E_RNA) where: Base-Base interactions energy: -907.672 where: short stacking energy: -426.483 Base-Backbone interact. energy: -3.439 local terms energy: -544.233023 where: bonds (distance) C4'-P energy: -110.070 bonds (distance) P-C4' energy: -158.767 flat angles C4'-P-C4' energy: -140.823 flat angles P-C4'-P energy: -70.021 tors. eta vs tors. theta energy: -64.553 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: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -1288.342818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.342818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.046493 (E_RNA) where: Base-Base interactions energy: -766.029 where: short stacking energy: -355.100 Base-Backbone interact. energy: -0.296 local terms energy: -522.721981 where: bonds (distance) C4'-P energy: -142.205 bonds (distance) P-C4' energy: -126.169 flat angles C4'-P-C4' energy: -146.578 flat angles P-C4'-P energy: -69.084 tors. eta vs tors. theta energy: -38.687 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: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -2845.750012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2845.750012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2846.105321 (E_RNA) where: Base-Base interactions energy: -1954.550 where: short stacking energy: -878.495 Base-Backbone interact. energy: -2.615 local terms energy: -888.940501 where: bonds (distance) C4'-P energy: -169.944 bonds (distance) P-C4' energy: -170.333 flat angles C4'-P-C4' energy: -180.582 flat angles P-C4'-P energy: -126.225 tors. eta vs tors. theta energy: -241.856 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: 101 Temperature: 0.950000 Total energy: -2673.306273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.306273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.635163 (E_RNA) where: Base-Base interactions energy: -1817.197 where: short stacking energy: -826.214 Base-Backbone interact. energy: -3.608 local terms energy: -852.829943 where: bonds (distance) C4'-P energy: -151.801 bonds (distance) P-C4' energy: -164.125 flat angles C4'-P-C4' energy: -184.124 flat angles P-C4'-P energy: -121.193 tors. eta vs tors. theta energy: -231.586 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: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -2595.450222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.450222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.898266 (E_RNA) where: Base-Base interactions energy: -1751.877 where: short stacking energy: -787.901 Base-Backbone interact. energy: -4.688 local terms energy: -839.333157 where: bonds (distance) C4'-P energy: -171.776 bonds (distance) P-C4' energy: -155.595 flat angles C4'-P-C4' energy: -187.241 flat angles P-C4'-P energy: -115.354 tors. eta vs tors. theta energy: -209.368 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: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -2497.930054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.930054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.214951 (E_RNA) where: Base-Base interactions energy: -1702.614 where: short stacking energy: -764.109 Base-Backbone interact. energy: -1.492 local terms energy: -794.109277 where: bonds (distance) C4'-P energy: -145.357 bonds (distance) P-C4' energy: -164.268 flat angles C4'-P-C4' energy: -168.528 flat angles P-C4'-P energy: -107.951 tors. eta vs tors. theta energy: -208.006 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: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -2400.627947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.627947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.134341 (E_RNA) where: Base-Base interactions energy: -1672.239 where: short stacking energy: -717.331 Base-Backbone interact. energy: -0.112 local terms energy: -728.783709 where: bonds (distance) C4'-P energy: -129.382 bonds (distance) P-C4' energy: -148.088 flat angles C4'-P-C4' energy: -162.982 flat angles P-C4'-P energy: -104.836 tors. eta vs tors. theta energy: -183.495 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: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -2176.448066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.448066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.991713 (E_RNA) where: Base-Base interactions energy: -1485.076 where: short stacking energy: -675.591 Base-Backbone interact. energy: 1.193 local terms energy: -693.109280 where: bonds (distance) C4'-P energy: -141.118 bonds (distance) P-C4' energy: -146.236 flat angles C4'-P-C4' energy: -147.764 flat angles P-C4'-P energy: -102.501 tors. eta vs tors. theta energy: -155.490 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: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -2077.915567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.915567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.651297 (E_RNA) where: Base-Base interactions energy: -1392.609 where: short stacking energy: -604.860 Base-Backbone interact. energy: 0.009 local terms energy: -686.050677 where: bonds (distance) C4'-P energy: -137.190 bonds (distance) P-C4' energy: -144.349 flat angles C4'-P-C4' energy: -154.591 flat angles P-C4'-P energy: -96.790 tors. eta vs tors. theta energy: -153.131 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: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1643.958418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.958418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.303192 (E_RNA) where: Base-Base interactions energy: -1053.471 where: short stacking energy: -453.170 Base-Backbone interact. energy: 3.075 local terms energy: -593.906557 where: bonds (distance) C4'-P energy: -132.437 bonds (distance) P-C4' energy: -140.569 flat angles C4'-P-C4' energy: -150.862 flat angles P-C4'-P energy: -92.761 tors. eta vs tors. theta energy: -77.277 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: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1512.573997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.573997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.640770 (E_RNA) where: Base-Base interactions energy: -945.312 where: short stacking energy: -427.807 Base-Backbone interact. energy: 0.662 local terms energy: -568.990705 where: bonds (distance) C4'-P energy: -125.105 bonds (distance) P-C4' energy: -127.525 flat angles C4'-P-C4' energy: -158.747 flat angles P-C4'-P energy: -81.584 tors. eta vs tors. theta energy: -76.029 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: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -1244.275023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.275023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.153756 (E_RNA) where: Base-Base interactions energy: -743.846 where: short stacking energy: -376.037 Base-Backbone interact. energy: -0.862 local terms energy: -500.445865 where: bonds (distance) C4'-P energy: -126.494 bonds (distance) P-C4' energy: -144.767 flat angles C4'-P-C4' energy: -116.766 flat angles P-C4'-P energy: -76.931 tors. eta vs tors. theta energy: -35.488 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: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -2834.030972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2834.030972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2834.725022 (E_RNA) where: Base-Base interactions energy: -1916.544 where: short stacking energy: -863.376 Base-Backbone interact. energy: -2.631 local terms energy: -915.550477 where: bonds (distance) C4'-P energy: -156.016 bonds (distance) P-C4' energy: -172.501 flat angles C4'-P-C4' energy: -198.839 flat angles P-C4'-P energy: -141.504 tors. eta vs tors. theta energy: -246.690 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: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -2694.752418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.752418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.144524 (E_RNA) where: Base-Base interactions energy: -1812.670 where: short stacking energy: -829.215 Base-Backbone interact. energy: 0.186 local terms energy: -882.661170 where: bonds (distance) C4'-P energy: -158.032 bonds (distance) P-C4' energy: -169.715 flat angles C4'-P-C4' energy: -194.419 flat angles P-C4'-P energy: -122.283 tors. eta vs tors. theta energy: -238.212 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: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -2643.468154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.468154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.934061 (E_RNA) where: Base-Base interactions energy: -1816.779 where: short stacking energy: -823.789 Base-Backbone interact. energy: 0.241 local terms energy: -827.395685 where: bonds (distance) C4'-P energy: -135.944 bonds (distance) P-C4' energy: -146.839 flat angles C4'-P-C4' energy: -180.136 flat angles P-C4'-P energy: -130.196 tors. eta vs tors. theta energy: -234.280 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: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -2502.322315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.322315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.247687 (E_RNA) where: Base-Base interactions energy: -1711.620 where: short stacking energy: -773.218 Base-Backbone interact. energy: -0.638 local terms energy: -790.989423 where: bonds (distance) C4'-P energy: -140.228 bonds (distance) P-C4' energy: -152.033 flat angles C4'-P-C4' energy: -170.283 flat angles P-C4'-P energy: -107.207 tors. eta vs tors. theta energy: -221.238 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: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -2375.522398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.522398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.881329 (E_RNA) where: Base-Base interactions energy: -1651.883 where: short stacking energy: -715.268 Base-Backbone interact. energy: 8.254 local terms energy: -732.252661 where: bonds (distance) C4'-P energy: -127.716 bonds (distance) P-C4' energy: -151.102 flat angles C4'-P-C4' energy: -167.299 flat angles P-C4'-P energy: -111.901 tors. eta vs tors. theta energy: -174.234 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: 6, replica: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -2149.762428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.762428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.374004 (E_RNA) where: Base-Base interactions energy: -1438.280 where: short stacking energy: -638.197 Base-Backbone interact. energy: -3.513 local terms energy: -708.581397 where: bonds (distance) C4'-P energy: -144.392 bonds (distance) P-C4' energy: -155.615 flat angles C4'-P-C4' energy: -157.555 flat angles P-C4'-P energy: -104.100 tors. eta vs tors. theta energy: -146.920 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: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -2020.901096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.901096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.698941 (E_RNA) where: Base-Base interactions energy: -1351.946 where: short stacking energy: -597.656 Base-Backbone interact. energy: 2.419 local terms energy: -672.172427 where: bonds (distance) C4'-P energy: -135.624 bonds (distance) P-C4' energy: -135.955 flat angles C4'-P-C4' energy: -158.993 flat angles P-C4'-P energy: -99.044 tors. eta vs tors. theta energy: -142.555 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: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1718.575306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.575306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.444022 (E_RNA) where: Base-Base interactions energy: -1148.793 where: short stacking energy: -500.704 Base-Backbone interact. energy: 5.347 local terms energy: -575.998870 where: bonds (distance) C4'-P energy: -117.456 bonds (distance) P-C4' energy: -141.954 flat angles C4'-P-C4' energy: -165.065 flat angles P-C4'-P energy: -64.716 tors. eta vs tors. theta energy: -86.807 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: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1501.367185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.367185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.021607 (E_RNA) where: Base-Base interactions energy: -953.018 where: short stacking energy: -452.531 Base-Backbone interact. energy: 0.477 local terms energy: -549.480175 where: bonds (distance) C4'-P energy: -124.038 bonds (distance) P-C4' energy: -137.245 flat angles C4'-P-C4' energy: -122.821 flat angles P-C4'-P energy: -92.059 tors. eta vs tors. theta energy: -73.318 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: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -1305.289104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.289104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.171362 (E_RNA) where: Base-Base interactions energy: -763.754 where: short stacking energy: -380.929 Base-Backbone interact. energy: -3.561 local terms energy: -538.856550 where: bonds (distance) C4'-P energy: -126.190 bonds (distance) P-C4' energy: -141.824 flat angles C4'-P-C4' energy: -127.946 flat angles P-C4'-P energy: -85.578 tors. eta vs tors. theta energy: -57.319 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: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -2831.115872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2831.115872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2831.457917 (E_RNA) where: Base-Base interactions energy: -1931.855 where: short stacking energy: -877.406 Base-Backbone interact. energy: -0.340 local terms energy: -899.263617 where: bonds (distance) C4'-P energy: -165.452 bonds (distance) P-C4' energy: -176.953 flat angles C4'-P-C4' energy: -179.073 flat angles P-C4'-P energy: -125.691 tors. eta vs tors. theta energy: -252.095 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: 103 Temperature: 0.950000 Total energy: -2707.260045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.260045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.557817 (E_RNA) where: Base-Base interactions energy: -1850.539 where: short stacking energy: -845.678 Base-Backbone interact. energy: -2.933 local terms energy: -854.085904 where: bonds (distance) C4'-P energy: -150.708 bonds (distance) P-C4' energy: -165.643 flat angles C4'-P-C4' energy: -173.490 flat angles P-C4'-P energy: -126.039 tors. eta vs tors. theta energy: -238.206 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: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -2656.375491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.375491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.073797 (E_RNA) where: Base-Base interactions energy: -1818.683 where: short stacking energy: -808.988 Base-Backbone interact. energy: -4.027 local terms energy: -834.363037 where: bonds (distance) C4'-P energy: -153.084 bonds (distance) P-C4' energy: -156.560 flat angles C4'-P-C4' energy: -183.642 flat angles P-C4'-P energy: -102.709 tors. eta vs tors. theta energy: -238.369 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: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -2453.052602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.052602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.854062 (E_RNA) where: Base-Base interactions energy: -1666.333 where: short stacking energy: -713.767 Base-Backbone interact. energy: -1.612 local terms energy: -785.909618 where: bonds (distance) C4'-P energy: -159.397 bonds (distance) P-C4' energy: -159.938 flat angles C4'-P-C4' energy: -156.313 flat angles P-C4'-P energy: -118.616 tors. eta vs tors. theta energy: -191.645 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: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -2451.846644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.846644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.178815 (E_RNA) where: Base-Base interactions energy: -1649.240 where: short stacking energy: -743.864 Base-Backbone interact. energy: -3.941 local terms energy: -799.997845 where: bonds (distance) C4'-P energy: -149.815 bonds (distance) P-C4' energy: -160.457 flat angles C4'-P-C4' energy: -179.898 flat angles P-C4'-P energy: -106.251 tors. eta vs tors. theta energy: -203.577 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -2238.829066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.829066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.412169 (E_RNA) where: Base-Base interactions energy: -1539.223 where: short stacking energy: -670.099 Base-Backbone interact. energy: -3.796 local terms energy: -696.393269 where: bonds (distance) C4'-P energy: -141.003 bonds (distance) P-C4' energy: -128.268 flat angles C4'-P-C4' energy: -163.692 flat angles P-C4'-P energy: -109.386 tors. eta vs tors. theta energy: -154.044 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: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -2036.405288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.405288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.371354 (E_RNA) where: Base-Base interactions energy: -1322.801 where: short stacking energy: -623.680 Base-Backbone interact. energy: 1.902 local terms energy: -716.473026 where: bonds (distance) C4'-P energy: -136.489 bonds (distance) P-C4' energy: -147.320 flat angles C4'-P-C4' energy: -168.409 flat angles P-C4'-P energy: -100.610 tors. eta vs tors. theta energy: -163.644 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: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1696.887896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.887896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.474245 (E_RNA) where: Base-Base interactions energy: -1108.894 where: short stacking energy: -479.025 Base-Backbone interact. energy: -4.343 local terms energy: -584.237331 where: bonds (distance) C4'-P energy: -138.712 bonds (distance) P-C4' energy: -141.439 flat angles C4'-P-C4' energy: -136.649 flat angles P-C4'-P energy: -78.738 tors. eta vs tors. theta energy: -88.699 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: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -1381.040396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.040396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.424984 (E_RNA) where: Base-Base interactions energy: -842.827 where: short stacking energy: -398.122 Base-Backbone interact. energy: 8.022 local terms energy: -546.619768 where: bonds (distance) C4'-P energy: -150.093 bonds (distance) P-C4' energy: -144.535 flat angles C4'-P-C4' energy: -116.013 flat angles P-C4'-P energy: -67.633 tors. eta vs tors. theta energy: -68.347 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: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -1260.474278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.474278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.051705 (E_RNA) where: Base-Base interactions energy: -767.504 where: short stacking energy: -375.908 Base-Backbone interact. energy: 1.709 local terms energy: -495.256411 where: bonds (distance) C4'-P energy: -134.649 bonds (distance) P-C4' energy: -128.160 flat angles C4'-P-C4' energy: -111.888 flat angles P-C4'-P energy: -60.473 tors. eta vs tors. theta energy: -60.086 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: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -2875.405896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2875.405896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2875.998834 (E_RNA) where: Base-Base interactions energy: -1964.031 where: short stacking energy: -875.995 Base-Backbone interact. energy: 0.733 local terms energy: -912.700761 where: bonds (distance) C4'-P energy: -169.332 bonds (distance) P-C4' energy: -174.970 flat angles C4'-P-C4' energy: -193.206 flat angles P-C4'-P energy: -122.717 tors. eta vs tors. theta energy: -252.475 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: 2, replica: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -2692.494992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.494992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.739321 (E_RNA) where: Base-Base interactions energy: -1831.174 where: short stacking energy: -821.536 Base-Backbone interact. energy: -1.918 local terms energy: -859.647971 where: bonds (distance) C4'-P energy: -160.185 bonds (distance) P-C4' energy: -175.607 flat angles C4'-P-C4' energy: -176.644 flat angles P-C4'-P energy: -120.545 tors. eta vs tors. theta energy: -226.667 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: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -2663.206261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.206261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.723835 (E_RNA) where: Base-Base interactions energy: -1817.166 where: short stacking energy: -846.714 Base-Backbone interact. energy: -2.560 local terms energy: -843.997246 where: bonds (distance) C4'-P energy: -154.644 bonds (distance) P-C4' energy: -157.298 flat angles C4'-P-C4' energy: -186.919 flat angles P-C4'-P energy: -101.930 tors. eta vs tors. theta energy: -243.206 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: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -2493.429960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.429960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.706925 (E_RNA) where: Base-Base interactions energy: -1709.193 where: short stacking energy: -752.338 Base-Backbone interact. energy: -0.770 local terms energy: -783.744451 where: bonds (distance) C4'-P energy: -143.594 bonds (distance) P-C4' energy: -153.631 flat angles C4'-P-C4' energy: -180.078 flat angles P-C4'-P energy: -114.820 tors. eta vs tors. theta energy: -191.621 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: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -2340.246083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.246083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.990574 (E_RNA) where: Base-Base interactions energy: -1570.614 where: short stacking energy: -701.858 Base-Backbone interact. energy: -3.724 local terms energy: -767.652653 where: bonds (distance) C4'-P energy: -141.047 bonds (distance) P-C4' energy: -156.748 flat angles C4'-P-C4' energy: -166.710 flat angles P-C4'-P energy: -108.350 tors. eta vs tors. theta energy: -194.797 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -2320.391069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.391069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.066210 (E_RNA) where: Base-Base interactions energy: -1590.661 where: short stacking energy: -677.083 Base-Backbone interact. energy: -2.633 local terms energy: -727.772699 where: bonds (distance) C4'-P energy: -132.997 bonds (distance) P-C4' energy: -143.830 flat angles C4'-P-C4' energy: -171.225 flat angles P-C4'-P energy: -99.495 tors. eta vs tors. theta energy: -180.226 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: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -2018.871364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.871364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.436084 (E_RNA) where: Base-Base interactions energy: -1327.140 where: short stacking energy: -612.228 Base-Backbone interact. energy: -4.124 local terms energy: -688.172374 where: bonds (distance) C4'-P energy: -141.333 bonds (distance) P-C4' energy: -157.760 flat angles C4'-P-C4' energy: -141.113 flat angles P-C4'-P energy: -97.108 tors. eta vs tors. theta energy: -150.858 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: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1719.302819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.302819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.838541 (E_RNA) where: Base-Base interactions energy: -1109.605 where: short stacking energy: -485.467 Base-Backbone interact. energy: -1.972 local terms energy: -608.260811 where: bonds (distance) C4'-P energy: -144.708 bonds (distance) P-C4' energy: -135.683 flat angles C4'-P-C4' energy: -143.480 flat angles P-C4'-P energy: -82.543 tors. eta vs tors. theta energy: -101.847 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: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -1397.409880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.409880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.810037 (E_RNA) where: Base-Base interactions energy: -836.109 where: short stacking energy: -406.786 Base-Backbone interact. energy: 0.147 local terms energy: -562.847661 where: bonds (distance) C4'-P energy: -140.073 bonds (distance) P-C4' energy: -142.617 flat angles C4'-P-C4' energy: -131.828 flat angles P-C4'-P energy: -80.409 tors. eta vs tors. theta energy: -67.921 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -1308.239430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.239430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.662238 (E_RNA) where: Base-Base interactions energy: -804.870 where: short stacking energy: -381.319 Base-Backbone interact. energy: 2.257 local terms energy: -506.049386 where: bonds (distance) C4'-P energy: -123.865 bonds (distance) P-C4' energy: -114.218 flat angles C4'-P-C4' energy: -134.786 flat angles P-C4'-P energy: -85.281 tors. eta vs tors. theta energy: -47.898 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: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -2876.365061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2876.365061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2876.605801 (E_RNA) where: Base-Base interactions energy: -1968.580 where: short stacking energy: -894.727 Base-Backbone interact. energy: -2.322 local terms energy: -905.703491 where: bonds (distance) C4'-P energy: -175.484 bonds (distance) P-C4' energy: -159.473 flat angles C4'-P-C4' energy: -188.525 flat angles P-C4'-P energy: -121.388 tors. eta vs tors. theta energy: -260.833 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: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -2737.580653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.580653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.786102 (E_RNA) where: Base-Base interactions energy: -1862.616 where: short stacking energy: -830.518 Base-Backbone interact. energy: 0.682 local terms energy: -875.851447 where: bonds (distance) C4'-P energy: -163.133 bonds (distance) P-C4' energy: -160.595 flat angles C4'-P-C4' energy: -188.915 flat angles P-C4'-P energy: -133.460 tors. eta vs tors. theta energy: -229.748 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: 105 Temperature: 1.000000 Total energy: -2642.797200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.797200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.186159 (E_RNA) where: Base-Base interactions energy: -1789.152 where: short stacking energy: -796.626 Base-Backbone interact. energy: 2.391 local terms energy: -856.424330 where: bonds (distance) C4'-P energy: -167.374 bonds (distance) P-C4' energy: -165.866 flat angles C4'-P-C4' energy: -189.750 flat angles P-C4'-P energy: -119.711 tors. eta vs tors. theta energy: -213.722 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: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -2537.492654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.492654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.698842 (E_RNA) where: Base-Base interactions energy: -1752.069 where: short stacking energy: -780.514 Base-Backbone interact. energy: -2.194 local terms energy: -783.435889 where: bonds (distance) C4'-P energy: -144.625 bonds (distance) P-C4' energy: -161.479 flat angles C4'-P-C4' energy: -174.317 flat angles P-C4'-P energy: -111.330 tors. eta vs tors. theta energy: -191.685 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: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -2400.933601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.933601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.689429 (E_RNA) where: Base-Base interactions energy: -1626.354 where: short stacking energy: -737.431 Base-Backbone interact. energy: -0.925 local terms energy: -774.411156 where: bonds (distance) C4'-P energy: -146.600 bonds (distance) P-C4' energy: -134.128 flat angles C4'-P-C4' energy: -171.128 flat angles P-C4'-P energy: -106.875 tors. eta vs tors. theta energy: -215.680 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: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -2356.538323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.538323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.545167 (E_RNA) where: Base-Base interactions energy: -1638.059 where: short stacking energy: -715.482 Base-Backbone interact. energy: 4.642 local terms energy: -724.127607 where: bonds (distance) C4'-P energy: -132.738 bonds (distance) P-C4' energy: -129.122 flat angles C4'-P-C4' energy: -183.839 flat angles P-C4'-P energy: -105.944 tors. eta vs tors. theta energy: -172.485 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: 105 Temperature: 1.200000 Total energy: -1922.953410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.953410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.966938 (E_RNA) where: Base-Base interactions energy: -1245.009 where: short stacking energy: -561.969 Base-Backbone interact. energy: 3.811 local terms energy: -682.769062 where: bonds (distance) C4'-P energy: -150.509 bonds (distance) P-C4' energy: -160.462 flat angles C4'-P-C4' energy: -155.089 flat angles P-C4'-P energy: -92.386 tors. eta vs tors. theta energy: -124.324 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: 105 Temperature: 1.250000 Total energy: -1701.886472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.886472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.652049 (E_RNA) where: Base-Base interactions energy: -1116.401 where: short stacking energy: -511.618 Base-Backbone interact. energy: 1.565 local terms energy: -587.816105 where: bonds (distance) C4'-P energy: -137.974 bonds (distance) P-C4' energy: -146.395 flat angles C4'-P-C4' energy: -137.775 flat angles P-C4'-P energy: -61.137 tors. eta vs tors. theta energy: -104.534 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: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -1452.607123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.607123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.789179 (E_RNA) where: Base-Base interactions energy: -898.934 where: short stacking energy: -437.433 Base-Backbone interact. energy: 5.789 local terms energy: -560.644148 where: bonds (distance) C4'-P energy: -136.464 bonds (distance) P-C4' energy: -143.910 flat angles C4'-P-C4' energy: -138.404 flat angles P-C4'-P energy: -76.956 tors. eta vs tors. theta energy: -64.910 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: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -1298.662335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.662335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.419662 (E_RNA) where: Base-Base interactions energy: -764.763 where: short stacking energy: -362.926 Base-Backbone interact. energy: 3.569 local terms energy: -538.225199 where: bonds (distance) C4'-P energy: -120.927 bonds (distance) P-C4' energy: -151.582 flat angles C4'-P-C4' energy: -125.864 flat angles P-C4'-P energy: -99.202 tors. eta vs tors. theta energy: -40.650 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: 1, replica: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -2890.869244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2890.869244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.367111 (E_RNA) where: Base-Base interactions energy: -2008.872 where: short stacking energy: -903.957 Base-Backbone interact. energy: 0.496 local terms energy: -882.991250 where: bonds (distance) C4'-P energy: -153.876 bonds (distance) P-C4' energy: -178.793 flat angles C4'-P-C4' energy: -168.391 flat angles P-C4'-P energy: -128.323 tors. eta vs tors. theta energy: -253.608 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: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -2722.056300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.056300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.304920 (E_RNA) where: Base-Base interactions energy: -1866.106 where: short stacking energy: -831.206 Base-Backbone interact. energy: -1.027 local terms energy: -855.171550 where: bonds (distance) C4'-P energy: -158.878 bonds (distance) P-C4' energy: -156.351 flat angles C4'-P-C4' energy: -190.149 flat angles P-C4'-P energy: -125.451 tors. eta vs tors. theta energy: -224.342 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: 106 Temperature: 1.000000 Total energy: -2656.717069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.717069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.883727 (E_RNA) where: Base-Base interactions energy: -1816.461 where: short stacking energy: -808.943 Base-Backbone interact. energy: -0.699 local terms energy: -839.723941 where: bonds (distance) C4'-P energy: -156.657 bonds (distance) P-C4' energy: -163.443 flat angles C4'-P-C4' energy: -178.471 flat angles P-C4'-P energy: -120.144 tors. eta vs tors. theta energy: -221.010 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: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -2492.242694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.242694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.960648 (E_RNA) where: Base-Base interactions energy: -1714.629 where: short stacking energy: -751.085 Base-Backbone interact. energy: 0.379 local terms energy: -778.711178 where: bonds (distance) C4'-P energy: -152.650 bonds (distance) P-C4' energy: -151.518 flat angles C4'-P-C4' energy: -169.928 flat angles P-C4'-P energy: -103.823 tors. eta vs tors. theta energy: -200.792 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: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -2345.043239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.043239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.619246 (E_RNA) where: Base-Base interactions energy: -1554.189 where: short stacking energy: -717.800 Base-Backbone interact. energy: -0.862 local terms energy: -790.567918 where: bonds (distance) C4'-P energy: -168.643 bonds (distance) P-C4' energy: -140.088 flat angles C4'-P-C4' energy: -178.249 flat angles P-C4'-P energy: -107.865 tors. eta vs tors. theta energy: -195.723 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: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -2323.567195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.567195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.869978 (E_RNA) where: Base-Base interactions energy: -1587.444 where: short stacking energy: -692.960 Base-Backbone interact. energy: -5.599 local terms energy: -730.826568 where: bonds (distance) C4'-P energy: -137.759 bonds (distance) P-C4' energy: -160.516 flat angles C4'-P-C4' energy: -157.995 flat angles P-C4'-P energy: -116.312 tors. eta vs tors. theta energy: -158.244 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: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1849.896800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.896800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.631278 (E_RNA) where: Base-Base interactions energy: -1235.342 where: short stacking energy: -541.145 Base-Backbone interact. energy: -3.585 local terms energy: -611.704211 where: bonds (distance) C4'-P energy: -133.492 bonds (distance) P-C4' energy: -141.606 flat angles C4'-P-C4' energy: -145.733 flat angles P-C4'-P energy: -78.208 tors. eta vs tors. theta energy: -112.665 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: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1706.545141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.545141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.889447 (E_RNA) where: Base-Base interactions energy: -1077.749 where: short stacking energy: -494.244 Base-Backbone interact. energy: -2.463 local terms energy: -626.677753 where: bonds (distance) C4'-P energy: -132.599 bonds (distance) P-C4' energy: -145.420 flat angles C4'-P-C4' energy: -140.182 flat angles P-C4'-P energy: -100.363 tors. eta vs tors. theta energy: -108.113 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: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -1401.744870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.744870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.567627 (E_RNA) where: Base-Base interactions energy: -825.852 where: short stacking energy: -409.059 Base-Backbone interact. energy: 1.487 local terms energy: -578.202893 where: bonds (distance) C4'-P energy: -141.626 bonds (distance) P-C4' energy: -148.783 flat angles C4'-P-C4' energy: -137.077 flat angles P-C4'-P energy: -87.641 tors. eta vs tors. theta energy: -63.075 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: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1375.901313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.901313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.295631 (E_RNA) where: Base-Base interactions energy: -894.750 where: short stacking energy: -425.491 Base-Backbone interact. energy: 2.768 local terms energy: -484.313661 where: bonds (distance) C4'-P energy: -119.516 bonds (distance) P-C4' energy: -144.803 flat angles C4'-P-C4' energy: -106.738 flat angles P-C4'-P energy: -51.230 tors. eta vs tors. theta energy: -62.027 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: 1, replica: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -2858.924146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2858.924146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2859.509114 (E_RNA) where: Base-Base interactions energy: -1960.986 where: short stacking energy: -884.782 Base-Backbone interact. energy: -4.245 local terms energy: -894.278095 where: bonds (distance) C4'-P energy: -165.886 bonds (distance) P-C4' energy: -158.488 flat angles C4'-P-C4' energy: -183.940 flat angles P-C4'-P energy: -140.785 tors. eta vs tors. theta energy: -245.179 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: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -2708.538833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.538833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.111704 (E_RNA) where: Base-Base interactions energy: -1866.903 where: short stacking energy: -834.105 Base-Backbone interact. energy: 2.192 local terms energy: -844.400586 where: bonds (distance) C4'-P energy: -155.937 bonds (distance) P-C4' energy: -143.942 flat angles C4'-P-C4' energy: -181.569 flat angles P-C4'-P energy: -134.641 tors. eta vs tors. theta energy: -228.312 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: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -2673.475923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.475923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.086102 (E_RNA) where: Base-Base interactions energy: -1836.434 where: short stacking energy: -810.934 Base-Backbone interact. energy: 0.165 local terms energy: -837.817159 where: bonds (distance) C4'-P energy: -156.539 bonds (distance) P-C4' energy: -130.555 flat angles C4'-P-C4' energy: -183.543 flat angles P-C4'-P energy: -141.056 tors. eta vs tors. theta energy: -226.124 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: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -2496.239339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.239339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.717861 (E_RNA) where: Base-Base interactions energy: -1700.611 where: short stacking energy: -758.398 Base-Backbone interact. energy: -3.305 local terms energy: -792.802170 where: bonds (distance) C4'-P energy: -152.219 bonds (distance) P-C4' energy: -151.121 flat angles C4'-P-C4' energy: -166.747 flat angles P-C4'-P energy: -125.460 tors. eta vs tors. theta energy: -197.255 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: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -2352.143771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.143771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.704351 (E_RNA) where: Base-Base interactions energy: -1586.590 where: short stacking energy: -709.677 Base-Backbone interact. energy: 4.875 local terms energy: -770.989374 where: bonds (distance) C4'-P energy: -155.885 bonds (distance) P-C4' energy: -160.269 flat angles C4'-P-C4' energy: -160.934 flat angles P-C4'-P energy: -98.247 tors. eta vs tors. theta energy: -195.655 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: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -2246.977233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.977233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.004341 (E_RNA) where: Base-Base interactions energy: -1572.769 where: short stacking energy: -692.410 Base-Backbone interact. energy: -0.656 local terms energy: -674.579394 where: bonds (distance) C4'-P energy: -124.555 bonds (distance) P-C4' energy: -122.420 flat angles C4'-P-C4' energy: -160.185 flat angles P-C4'-P energy: -90.826 tors. eta vs tors. theta energy: -176.594 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: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1890.348472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.348472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.862469 (E_RNA) where: Base-Base interactions energy: -1268.704 where: short stacking energy: -593.380 Base-Backbone interact. energy: -1.966 local terms energy: -620.192249 where: bonds (distance) C4'-P energy: -125.769 bonds (distance) P-C4' energy: -137.184 flat angles C4'-P-C4' energy: -138.568 flat angles P-C4'-P energy: -113.216 tors. eta vs tors. theta energy: -105.455 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: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1633.412526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.412526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.833941 (E_RNA) where: Base-Base interactions energy: -1046.248 where: short stacking energy: -491.834 Base-Backbone interact. energy: 2.364 local terms energy: -589.950214 where: bonds (distance) C4'-P energy: -123.005 bonds (distance) P-C4' energy: -147.705 flat angles C4'-P-C4' energy: -143.752 flat angles P-C4'-P energy: -90.598 tors. eta vs tors. theta energy: -84.890 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: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -1383.548331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.548331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.939210 (E_RNA) where: Base-Base interactions energy: -833.333 where: short stacking energy: -395.856 Base-Backbone interact. energy: 4.471 local terms energy: -555.077202 where: bonds (distance) C4'-P energy: -157.126 bonds (distance) P-C4' energy: -144.736 flat angles C4'-P-C4' energy: -131.920 flat angles P-C4'-P energy: -71.811 tors. eta vs tors. theta energy: -49.484 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: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1327.803756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.803756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.254911 (E_RNA) where: Base-Base interactions energy: -831.529 where: short stacking energy: -383.137 Base-Backbone interact. energy: 12.063 local terms energy: -508.789659 where: bonds (distance) C4'-P energy: -131.282 bonds (distance) P-C4' energy: -140.905 flat angles C4'-P-C4' energy: -113.522 flat angles P-C4'-P energy: -76.264 tors. eta vs tors. theta energy: -46.816 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: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -2883.777535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2883.777535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.276248 (E_RNA) where: Base-Base interactions energy: -1985.417 where: short stacking energy: -888.245 Base-Backbone interact. energy: 0.885 local terms energy: -899.745066 where: bonds (distance) C4'-P energy: -180.000 bonds (distance) P-C4' energy: -153.019 flat angles C4'-P-C4' energy: -173.208 flat angles P-C4'-P energy: -130.062 tors. eta vs tors. theta energy: -263.457 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: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -2760.989805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.989805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.228335 (E_RNA) where: Base-Base interactions energy: -1884.270 where: short stacking energy: -810.179 Base-Backbone interact. energy: -6.666 local terms energy: -870.292386 where: bonds (distance) C4'-P energy: -169.439 bonds (distance) P-C4' energy: -172.442 flat angles C4'-P-C4' energy: -178.250 flat angles P-C4'-P energy: -129.489 tors. eta vs tors. theta energy: -220.672 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: 108 Temperature: 1.000000 Total energy: -2696.484421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.484421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.740360 (E_RNA) where: Base-Base interactions energy: -1862.887 where: short stacking energy: -828.814 Base-Backbone interact. energy: 0.542 local terms energy: -834.394890 where: bonds (distance) C4'-P energy: -150.352 bonds (distance) P-C4' energy: -151.043 flat angles C4'-P-C4' energy: -184.239 flat angles P-C4'-P energy: -123.924 tors. eta vs tors. theta energy: -224.837 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: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -2478.757556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.757556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.006036 (E_RNA) where: Base-Base interactions energy: -1696.864 where: short stacking energy: -746.558 Base-Backbone interact. energy: -0.635 local terms energy: -781.507535 where: bonds (distance) C4'-P energy: -150.797 bonds (distance) P-C4' energy: -164.190 flat angles C4'-P-C4' energy: -166.890 flat angles P-C4'-P energy: -112.853 tors. eta vs tors. theta energy: -186.777 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: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -2337.135661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.135661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.805536 (E_RNA) where: Base-Base interactions energy: -1608.597 where: short stacking energy: -741.033 Base-Backbone interact. energy: -0.403 local terms energy: -728.805577 where: bonds (distance) C4'-P energy: -120.967 bonds (distance) P-C4' energy: -141.395 flat angles C4'-P-C4' energy: -172.176 flat angles P-C4'-P energy: -105.327 tors. eta vs tors. theta energy: -188.940 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -2244.448926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.448926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.794257 (E_RNA) where: Base-Base interactions energy: -1549.442 where: short stacking energy: -662.392 Base-Backbone interact. energy: -1.582 local terms energy: -693.769871 where: bonds (distance) C4'-P energy: -135.198 bonds (distance) P-C4' energy: -145.834 flat angles C4'-P-C4' energy: -166.338 flat angles P-C4'-P energy: -93.618 tors. eta vs tors. theta energy: -152.782 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: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1939.736813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.736813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.226935 (E_RNA) where: Base-Base interactions energy: -1275.634 where: short stacking energy: -572.471 Base-Backbone interact. energy: 3.332 local terms energy: -667.924762 where: bonds (distance) C4'-P energy: -142.313 bonds (distance) P-C4' energy: -150.909 flat angles C4'-P-C4' energy: -142.441 flat angles P-C4'-P energy: -102.388 tors. eta vs tors. theta energy: -129.873 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: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1684.589410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.589410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.501997 (E_RNA) where: Base-Base interactions energy: -1075.303 where: short stacking energy: -449.675 Base-Backbone interact. energy: 1.865 local terms energy: -612.063549 where: bonds (distance) C4'-P energy: -131.546 bonds (distance) P-C4' energy: -144.225 flat angles C4'-P-C4' energy: -133.490 flat angles P-C4'-P energy: -103.796 tors. eta vs tors. theta energy: -99.006 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: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -1427.129414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.129414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.096414 (E_RNA) where: Base-Base interactions energy: -891.653 where: short stacking energy: -424.530 Base-Backbone interact. energy: -2.937 local terms energy: -533.506311 where: bonds (distance) C4'-P energy: -122.743 bonds (distance) P-C4' energy: -140.089 flat angles C4'-P-C4' energy: -123.070 flat angles P-C4'-P energy: -83.210 tors. eta vs tors. theta energy: -64.395 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: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -1374.298350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.298350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.264513 (E_RNA) where: Base-Base interactions energy: -883.192 where: short stacking energy: -392.639 Base-Backbone interact. energy: -4.958 local terms energy: -487.113986 where: bonds (distance) C4'-P energy: -118.820 bonds (distance) P-C4' energy: -125.880 flat angles C4'-P-C4' energy: -129.586 flat angles P-C4'-P energy: -70.373 tors. eta vs tors. theta energy: -42.455 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: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -2880.673149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2880.673149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.023720 (E_RNA) where: Base-Base interactions energy: -1987.582 where: short stacking energy: -882.643 Base-Backbone interact. energy: -2.560 local terms energy: -890.881267 where: bonds (distance) C4'-P energy: -156.054 bonds (distance) P-C4' energy: -169.601 flat angles C4'-P-C4' energy: -195.695 flat angles P-C4'-P energy: -115.880 tors. eta vs tors. theta energy: -253.652 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: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -2788.821202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.821202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.209692 (E_RNA) where: Base-Base interactions energy: -1919.842 where: short stacking energy: -836.748 Base-Backbone interact. energy: -3.045 local terms energy: -866.322815 where: bonds (distance) C4'-P energy: -154.981 bonds (distance) P-C4' energy: -167.457 flat angles C4'-P-C4' energy: -190.507 flat angles P-C4'-P energy: -121.913 tors. eta vs tors. theta energy: -231.465 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: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -2650.945494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.945494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.988401 (E_RNA) where: Base-Base interactions energy: -1853.761 where: short stacking energy: -803.692 Base-Backbone interact. energy: 1.086 local terms energy: -799.313875 where: bonds (distance) C4'-P energy: -147.621 bonds (distance) P-C4' energy: -153.766 flat angles C4'-P-C4' energy: -180.737 flat angles P-C4'-P energy: -95.542 tors. eta vs tors. theta energy: -221.648 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: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -2422.688499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.688499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.246002 (E_RNA) where: Base-Base interactions energy: -1669.746 where: short stacking energy: -724.423 Base-Backbone interact. energy: -4.550 local terms energy: -748.949903 where: bonds (distance) C4'-P energy: -148.961 bonds (distance) P-C4' energy: -142.965 flat angles C4'-P-C4' energy: -177.475 flat angles P-C4'-P energy: -106.281 tors. eta vs tors. theta energy: -173.268 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: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -2318.102391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.102391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.578514 (E_RNA) where: Base-Base interactions energy: -1555.082 where: short stacking energy: -696.052 Base-Backbone interact. energy: 2.599 local terms energy: -766.095333 where: bonds (distance) C4'-P energy: -151.159 bonds (distance) P-C4' energy: -145.153 flat angles C4'-P-C4' energy: -161.469 flat angles P-C4'-P energy: -108.550 tors. eta vs tors. theta energy: -199.766 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: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -2192.936500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.936500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.106445 (E_RNA) where: Base-Base interactions energy: -1471.025 where: short stacking energy: -659.017 Base-Backbone interact. energy: -5.595 local terms energy: -717.486666 where: bonds (distance) C4'-P energy: -139.440 bonds (distance) P-C4' energy: -156.077 flat angles C4'-P-C4' energy: -162.528 flat angles P-C4'-P energy: -100.036 tors. eta vs tors. theta energy: -159.405 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: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1870.467855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.467855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.136953 (E_RNA) where: Base-Base interactions energy: -1207.765 where: short stacking energy: -545.609 Base-Backbone interact. energy: -1.909 local terms energy: -661.462674 where: bonds (distance) C4'-P energy: -137.028 bonds (distance) P-C4' energy: -147.338 flat angles C4'-P-C4' energy: -158.946 flat angles P-C4'-P energy: -106.513 tors. eta vs tors. theta energy: -111.638 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: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1581.142771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.142771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.520625 (E_RNA) where: Base-Base interactions energy: -978.619 where: short stacking energy: -450.515 Base-Backbone interact. energy: -1.242 local terms energy: -602.659227 where: bonds (distance) C4'-P energy: -140.483 bonds (distance) P-C4' energy: -142.486 flat angles C4'-P-C4' energy: -147.285 flat angles P-C4'-P energy: -98.087 tors. eta vs tors. theta energy: -74.319 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1582.433674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.433674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.997018 (E_RNA) where: Base-Base interactions energy: -987.325 where: short stacking energy: -432.545 Base-Backbone interact. energy: -4.064 local terms energy: -591.607873 where: bonds (distance) C4'-P energy: -138.185 bonds (distance) P-C4' energy: -132.314 flat angles C4'-P-C4' energy: -143.309 flat angles P-C4'-P energy: -108.804 tors. eta vs tors. theta energy: -68.995 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: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1384.796337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.796337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.688610 (E_RNA) where: Base-Base interactions energy: -882.238 where: short stacking energy: -400.604 Base-Backbone interact. energy: 0.323 local terms energy: -503.773434 where: bonds (distance) C4'-P energy: -125.864 bonds (distance) P-C4' energy: -137.927 flat angles C4'-P-C4' energy: -133.200 flat angles P-C4'-P energy: -65.034 tors. eta vs tors. theta energy: -41.748 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -2859.416034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2859.416034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2859.924014 (E_RNA) where: Base-Base interactions energy: -1968.021 where: short stacking energy: -898.403 Base-Backbone interact. energy: -3.062 local terms energy: -888.841020 where: bonds (distance) C4'-P energy: -157.008 bonds (distance) P-C4' energy: -161.017 flat angles C4'-P-C4' energy: -193.909 flat angles P-C4'-P energy: -128.547 tors. eta vs tors. theta energy: -248.360 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: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -2797.305613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.305613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.950518 (E_RNA) where: Base-Base interactions energy: -1924.789 where: short stacking energy: -859.614 Base-Backbone interact. energy: -3.226 local terms energy: -869.935565 where: bonds (distance) C4'-P energy: -171.093 bonds (distance) P-C4' energy: -161.254 flat angles C4'-P-C4' energy: -183.655 flat angles P-C4'-P energy: -114.966 tors. eta vs tors. theta energy: -238.968 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: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -2599.980089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.980089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.975458 (E_RNA) where: Base-Base interactions energy: -1772.095 where: short stacking energy: -765.066 Base-Backbone interact. energy: -1.584 local terms energy: -827.296493 where: bonds (distance) C4'-P energy: -151.995 bonds (distance) P-C4' energy: -155.042 flat angles C4'-P-C4' energy: -180.637 flat angles P-C4'-P energy: -125.256 tors. eta vs tors. theta energy: -214.366 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: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -2515.371490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.371490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.183860 (E_RNA) where: Base-Base interactions energy: -1726.291 where: short stacking energy: -738.031 Base-Backbone interact. energy: 1.191 local terms energy: -791.082924 where: bonds (distance) C4'-P energy: -154.188 bonds (distance) P-C4' energy: -136.715 flat angles C4'-P-C4' energy: -186.736 flat angles P-C4'-P energy: -112.359 tors. eta vs tors. theta energy: -201.085 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: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -2354.978768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.978768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.331908 (E_RNA) where: Base-Base interactions energy: -1597.259 where: short stacking energy: -699.874 Base-Backbone interact. energy: -2.580 local terms energy: -755.492795 where: bonds (distance) C4'-P energy: -133.645 bonds (distance) P-C4' energy: -166.005 flat angles C4'-P-C4' energy: -180.523 flat angles P-C4'-P energy: -94.497 tors. eta vs tors. theta energy: -180.822 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: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -2186.606843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.606843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.679029 (E_RNA) where: Base-Base interactions energy: -1480.156 where: short stacking energy: -645.910 Base-Backbone interact. energy: -1.840 local terms energy: -705.683580 where: bonds (distance) C4'-P energy: -134.097 bonds (distance) P-C4' energy: -151.969 flat angles C4'-P-C4' energy: -148.001 flat angles P-C4'-P energy: -104.131 tors. eta vs tors. theta energy: -167.485 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: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1900.315288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.315288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.064738 (E_RNA) where: Base-Base interactions energy: -1289.701 where: short stacking energy: -574.485 Base-Backbone interact. energy: -3.430 local terms energy: -607.934114 where: bonds (distance) C4'-P energy: -99.770 bonds (distance) P-C4' energy: -126.239 flat angles C4'-P-C4' energy: -158.002 flat angles P-C4'-P energy: -100.362 tors. eta vs tors. theta energy: -123.560 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: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1550.144092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.144092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.851342 (E_RNA) where: Base-Base interactions energy: -1005.753 where: short stacking energy: -455.528 Base-Backbone interact. energy: 0.777 local terms energy: -545.874643 where: bonds (distance) C4'-P energy: -125.682 bonds (distance) P-C4' energy: -128.069 flat angles C4'-P-C4' energy: -139.789 flat angles P-C4'-P energy: -84.289 tors. eta vs tors. theta energy: -68.046 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: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -1539.250863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.250863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.534178 (E_RNA) where: Base-Base interactions energy: -999.347 where: short stacking energy: -453.967 Base-Backbone interact. energy: -2.472 local terms energy: -538.715224 where: bonds (distance) C4'-P energy: -158.677 bonds (distance) P-C4' energy: -128.471 flat angles C4'-P-C4' energy: -136.882 flat angles P-C4'-P energy: -55.966 tors. eta vs tors. theta energy: -58.718 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1416.754644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.754644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.706019 (E_RNA) where: Base-Base interactions energy: -882.719 where: short stacking energy: -416.559 Base-Backbone interact. energy: 0.131 local terms energy: -535.117798 where: bonds (distance) C4'-P energy: -120.671 bonds (distance) P-C4' energy: -121.002 flat angles C4'-P-C4' energy: -127.295 flat angles P-C4'-P energy: -96.692 tors. eta vs tors. theta energy: -69.458 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: 1, replica: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -2882.112779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2882.112779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2882.355746 (E_RNA) where: Base-Base interactions energy: -1988.942 where: short stacking energy: -894.520 Base-Backbone interact. energy: -2.627 local terms energy: -890.786419 where: bonds (distance) C4'-P energy: -164.515 bonds (distance) P-C4' energy: -167.485 flat angles C4'-P-C4' energy: -176.915 flat angles P-C4'-P energy: -131.212 tors. eta vs tors. theta energy: -250.660 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: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -2743.564674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.564674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.207528 (E_RNA) where: Base-Base interactions energy: -1901.101 where: short stacking energy: -837.229 Base-Backbone interact. energy: -3.130 local terms energy: -839.976291 where: bonds (distance) C4'-P energy: -150.925 bonds (distance) P-C4' energy: -162.819 flat angles C4'-P-C4' energy: -188.928 flat angles P-C4'-P energy: -114.394 tors. eta vs tors. theta energy: -222.910 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: 3, replica: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -2637.972973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.972973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.756713 (E_RNA) where: Base-Base interactions energy: -1785.546 where: short stacking energy: -773.112 Base-Backbone interact. energy: 0.125 local terms energy: -853.335065 where: bonds (distance) C4'-P energy: -178.720 bonds (distance) P-C4' energy: -167.823 flat angles C4'-P-C4' energy: -170.617 flat angles P-C4'-P energy: -124.395 tors. eta vs tors. theta energy: -211.780 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: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -2508.759638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.759638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.232752 (E_RNA) where: Base-Base interactions energy: -1729.467 where: short stacking energy: -744.345 Base-Backbone interact. energy: 1.519 local terms energy: -781.284904 where: bonds (distance) C4'-P energy: -161.177 bonds (distance) P-C4' energy: -140.468 flat angles C4'-P-C4' energy: -176.567 flat angles P-C4'-P energy: -116.211 tors. eta vs tors. theta energy: -186.862 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: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -2325.215775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.215775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.579117 (E_RNA) where: Base-Base interactions energy: -1548.788 where: short stacking energy: -730.157 Base-Backbone interact. energy: 0.292 local terms energy: -777.083379 where: bonds (distance) C4'-P energy: -134.224 bonds (distance) P-C4' energy: -154.332 flat angles C4'-P-C4' energy: -167.572 flat angles P-C4'-P energy: -121.033 tors. eta vs tors. theta energy: -199.923 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: 6, replica: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -2169.729490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.729490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.478507 (E_RNA) where: Base-Base interactions energy: -1479.814 where: short stacking energy: -657.214 Base-Backbone interact. energy: 0.058 local terms energy: -690.722416 where: bonds (distance) C4'-P energy: -147.504 bonds (distance) P-C4' energy: -144.679 flat angles C4'-P-C4' energy: -149.868 flat angles P-C4'-P energy: -88.377 tors. eta vs tors. theta energy: -160.293 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: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1931.624195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.624195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.111544 (E_RNA) where: Base-Base interactions energy: -1271.192 where: short stacking energy: -592.090 Base-Backbone interact. energy: -3.504 local terms energy: -657.415796 where: bonds (distance) C4'-P energy: -148.182 bonds (distance) P-C4' energy: -127.132 flat angles C4'-P-C4' energy: -148.844 flat angles P-C4'-P energy: -109.380 tors. eta vs tors. theta energy: -123.877 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: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1628.182252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.182252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.059429 (E_RNA) where: Base-Base interactions energy: -1065.521 where: short stacking energy: -484.553 Base-Backbone interact. energy: -3.598 local terms energy: -559.941010 where: bonds (distance) C4'-P energy: -123.014 bonds (distance) P-C4' energy: -141.884 flat angles C4'-P-C4' energy: -129.471 flat angles P-C4'-P energy: -88.154 tors. eta vs tors. theta energy: -77.418 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: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -1417.611365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.611365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.887349 (E_RNA) where: Base-Base interactions energy: -858.808 where: short stacking energy: -411.200 Base-Backbone interact. energy: 0.984 local terms energy: -561.062781 where: bonds (distance) C4'-P energy: -148.209 bonds (distance) P-C4' energy: -138.953 flat angles C4'-P-C4' energy: -131.888 flat angles P-C4'-P energy: -77.464 tors. eta vs tors. theta energy: -64.549 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1507.239759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.239759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.568271 (E_RNA) where: Base-Base interactions energy: -969.291 where: short stacking energy: -461.818 Base-Backbone interact. energy: -2.129 local terms energy: -538.147947 where: bonds (distance) C4'-P energy: -105.652 bonds (distance) P-C4' energy: -133.329 flat angles C4'-P-C4' energy: -132.975 flat angles P-C4'-P energy: -75.191 tors. eta vs tors. theta energy: -91.001 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -2900.371254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2900.371254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2900.721992 (E_RNA) where: Base-Base interactions energy: -1995.647 where: short stacking energy: -874.224 Base-Backbone interact. energy: -6.088 local terms energy: -898.986561 where: bonds (distance) C4'-P energy: -171.334 bonds (distance) P-C4' energy: -165.916 flat angles C4'-P-C4' energy: -188.890 flat angles P-C4'-P energy: -129.039 tors. eta vs tors. theta energy: -243.807 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: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -2732.542643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.542643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.740582 (E_RNA) where: Base-Base interactions energy: -1882.794 where: short stacking energy: -844.544 Base-Backbone interact. energy: -3.409 local terms energy: -846.537777 where: bonds (distance) C4'-P energy: -158.381 bonds (distance) P-C4' energy: -171.470 flat angles C4'-P-C4' energy: -182.844 flat angles P-C4'-P energy: -105.986 tors. eta vs tors. theta energy: -227.857 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: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -2694.519669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.519669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.168624 (E_RNA) where: Base-Base interactions energy: -1852.741 where: short stacking energy: -808.494 Base-Backbone interact. energy: 1.218 local terms energy: -843.645521 where: bonds (distance) C4'-P energy: -146.432 bonds (distance) P-C4' energy: -168.406 flat angles C4'-P-C4' energy: -171.337 flat angles P-C4'-P energy: -128.304 tors. eta vs tors. theta energy: -229.167 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: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -2496.057934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.057934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.477934 (E_RNA) where: Base-Base interactions energy: -1746.554 where: short stacking energy: -749.020 Base-Backbone interact. energy: -1.598 local terms energy: -748.326046 where: bonds (distance) C4'-P energy: -148.691 bonds (distance) P-C4' energy: -149.619 flat angles C4'-P-C4' energy: -168.071 flat angles P-C4'-P energy: -103.667 tors. eta vs tors. theta energy: -178.278 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: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -2377.895088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.895088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.368889 (E_RNA) where: Base-Base interactions energy: -1578.009 where: short stacking energy: -750.297 Base-Backbone interact. energy: 3.788 local terms energy: -809.147826 where: bonds (distance) C4'-P energy: -152.971 bonds (distance) P-C4' energy: -150.531 flat angles C4'-P-C4' energy: -174.088 flat angles P-C4'-P energy: -109.594 tors. eta vs tors. theta energy: -221.963 Dist. restrs. and SS energy: 5.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -2201.784574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.784574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.670584 (E_RNA) where: Base-Base interactions energy: -1484.832 where: short stacking energy: -671.162 Base-Backbone interact. energy: -2.325 local terms energy: -715.514078 where: bonds (distance) C4'-P energy: -143.385 bonds (distance) P-C4' energy: -133.930 flat angles C4'-P-C4' energy: -162.221 flat angles P-C4'-P energy: -101.238 tors. eta vs tors. theta energy: -174.740 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: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1906.912684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.912684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.791668 (E_RNA) where: Base-Base interactions energy: -1268.591 where: short stacking energy: -551.764 Base-Backbone interact. energy: 0.379 local terms energy: -640.580372 where: bonds (distance) C4'-P energy: -120.643 bonds (distance) P-C4' energy: -148.779 flat angles C4'-P-C4' energy: -136.842 flat angles P-C4'-P energy: -97.601 tors. eta vs tors. theta energy: -136.716 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: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1602.931579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.931579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.089477 (E_RNA) where: Base-Base interactions energy: -1013.274 where: short stacking energy: -496.469 Base-Backbone interact. energy: 2.189 local terms energy: -593.004469 where: bonds (distance) C4'-P energy: -135.867 bonds (distance) P-C4' energy: -131.988 flat angles C4'-P-C4' energy: -136.133 flat angles P-C4'-P energy: -84.312 tors. eta vs tors. theta energy: -104.705 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: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -1700.479745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.479745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.016018 (E_RNA) where: Base-Base interactions energy: -1117.476 where: short stacking energy: -497.123 Base-Backbone interact. energy: 1.644 local terms energy: -585.184135 where: bonds (distance) C4'-P energy: -116.513 bonds (distance) P-C4' energy: -130.678 flat angles C4'-P-C4' energy: -157.862 flat angles P-C4'-P energy: -92.019 tors. eta vs tors. theta energy: -88.111 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: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -1383.935762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.935762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.885170 (E_RNA) where: Base-Base interactions energy: -829.435 where: short stacking energy: -384.222 Base-Backbone interact. energy: 7.391 local terms energy: -562.841549 where: bonds (distance) C4'-P energy: -148.185 bonds (distance) P-C4' energy: -142.520 flat angles C4'-P-C4' energy: -128.975 flat angles P-C4'-P energy: -71.487 tors. eta vs tors. theta energy: -71.674 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: 1, replica: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -2873.209915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2873.209915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2873.850957 (E_RNA) where: Base-Base interactions energy: -1984.186 where: short stacking energy: -896.268 Base-Backbone interact. energy: -2.228 local terms energy: -887.437004 where: bonds (distance) C4'-P energy: -153.318 bonds (distance) P-C4' energy: -174.094 flat angles C4'-P-C4' energy: -178.704 flat angles P-C4'-P energy: -130.984 tors. eta vs tors. theta energy: -250.337 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: 113 Temperature: 0.950000 Total energy: -2731.517521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.517521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.044888 (E_RNA) where: Base-Base interactions energy: -1873.192 where: short stacking energy: -806.107 Base-Backbone interact. energy: -1.032 local terms energy: -857.821380 where: bonds (distance) C4'-P energy: -145.500 bonds (distance) P-C4' energy: -183.591 flat angles C4'-P-C4' energy: -177.906 flat angles P-C4'-P energy: -126.447 tors. eta vs tors. theta energy: -224.378 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: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -2768.279066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.279066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.459272 (E_RNA) where: Base-Base interactions energy: -1904.920 where: short stacking energy: -840.991 Base-Backbone interact. energy: -2.209 local terms energy: -861.329721 where: bonds (distance) C4'-P energy: -157.745 bonds (distance) P-C4' energy: -154.382 flat angles C4'-P-C4' energy: -201.624 flat angles P-C4'-P energy: -113.525 tors. eta vs tors. theta energy: -234.053 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: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -2510.741973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.741973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.182669 (E_RNA) where: Base-Base interactions energy: -1757.307 where: short stacking energy: -717.893 Base-Backbone interact. energy: 0.561 local terms energy: -754.436533 where: bonds (distance) C4'-P energy: -156.144 bonds (distance) P-C4' energy: -141.120 flat angles C4'-P-C4' energy: -169.545 flat angles P-C4'-P energy: -107.739 tors. eta vs tors. theta energy: -179.889 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: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -2329.937396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.937396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.784977 (E_RNA) where: Base-Base interactions energy: -1555.395 where: short stacking energy: -712.244 Base-Backbone interact. energy: -2.064 local terms energy: -773.325483 where: bonds (distance) C4'-P energy: -143.698 bonds (distance) P-C4' energy: -162.066 flat angles C4'-P-C4' energy: -171.374 flat angles P-C4'-P energy: -91.006 tors. eta vs tors. theta energy: -205.182 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: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -2174.105892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.105892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.530114 (E_RNA) where: Base-Base interactions energy: -1467.649 where: short stacking energy: -641.586 Base-Backbone interact. energy: 0.223 local terms energy: -707.104272 where: bonds (distance) C4'-P energy: -137.067 bonds (distance) P-C4' energy: -151.484 flat angles C4'-P-C4' energy: -167.030 flat angles P-C4'-P energy: -96.692 tors. eta vs tors. theta energy: -154.831 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: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1918.361291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.361291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.089549 (E_RNA) where: Base-Base interactions energy: -1272.372 where: short stacking energy: -592.666 Base-Backbone interact. energy: -2.601 local terms energy: -644.116552 where: bonds (distance) C4'-P energy: -136.459 bonds (distance) P-C4' energy: -120.332 flat angles C4'-P-C4' energy: -152.152 flat angles P-C4'-P energy: -92.046 tors. eta vs tors. theta energy: -143.128 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: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1739.336319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.336319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.499803 (E_RNA) where: Base-Base interactions energy: -1109.463 where: short stacking energy: -525.436 Base-Backbone interact. energy: -2.723 local terms energy: -628.314056 where: bonds (distance) C4'-P energy: -119.588 bonds (distance) P-C4' energy: -150.340 flat angles C4'-P-C4' energy: -149.318 flat angles P-C4'-P energy: -91.592 tors. eta vs tors. theta energy: -117.475 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: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1494.604483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.604483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.479163 (E_RNA) where: Base-Base interactions energy: -940.366 where: short stacking energy: -438.833 Base-Backbone interact. energy: 0.643 local terms energy: -555.755723 where: bonds (distance) C4'-P energy: -110.079 bonds (distance) P-C4' energy: -152.509 flat angles C4'-P-C4' energy: -141.816 flat angles P-C4'-P energy: -79.152 tors. eta vs tors. theta energy: -72.200 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: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1321.557033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.557033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.955097 (E_RNA) where: Base-Base interactions energy: -798.060 where: short stacking energy: -413.981 Base-Backbone interact. energy: -3.411 local terms energy: -522.483750 where: bonds (distance) C4'-P energy: -134.359 bonds (distance) P-C4' energy: -118.058 flat angles C4'-P-C4' energy: -116.478 flat angles P-C4'-P energy: -85.591 tors. eta vs tors. theta energy: -67.998 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -2907.763012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.763012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2908.073723 (E_RNA) where: Base-Base interactions energy: -1979.154 where: short stacking energy: -875.535 Base-Backbone interact. energy: -0.231 local terms energy: -928.688566 where: bonds (distance) C4'-P energy: -158.380 bonds (distance) P-C4' energy: -180.469 flat angles C4'-P-C4' energy: -202.463 flat angles P-C4'-P energy: -140.291 tors. eta vs tors. theta energy: -247.086 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: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -2732.938492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.938492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.497912 (E_RNA) where: Base-Base interactions energy: -1901.396 where: short stacking energy: -811.095 Base-Backbone interact. energy: -6.583 local terms energy: -825.519033 where: bonds (distance) C4'-P energy: -155.370 bonds (distance) P-C4' energy: -149.369 flat angles C4'-P-C4' energy: -180.280 flat angles P-C4'-P energy: -121.081 tors. eta vs tors. theta energy: -219.419 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: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -2764.596884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.596884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.289422 (E_RNA) where: Base-Base interactions energy: -1930.220 where: short stacking energy: -816.061 Base-Backbone interact. energy: 0.213 local terms energy: -835.281681 where: bonds (distance) C4'-P energy: -135.484 bonds (distance) P-C4' energy: -148.899 flat angles C4'-P-C4' energy: -183.237 flat angles P-C4'-P energy: -131.026 tors. eta vs tors. theta energy: -236.635 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: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -2510.577947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.577947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.213539 (E_RNA) where: Base-Base interactions energy: -1751.142 where: short stacking energy: -753.418 Base-Backbone interact. energy: -2.547 local terms energy: -757.524582 where: bonds (distance) C4'-P energy: -141.677 bonds (distance) P-C4' energy: -152.868 flat angles C4'-P-C4' energy: -168.016 flat angles P-C4'-P energy: -105.447 tors. eta vs tors. theta energy: -189.516 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: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -2303.194162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.194162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.611162 (E_RNA) where: Base-Base interactions energy: -1539.150 where: short stacking energy: -733.428 Base-Backbone interact. energy: -3.712 local terms energy: -760.749459 where: bonds (distance) C4'-P energy: -133.880 bonds (distance) P-C4' energy: -162.062 flat angles C4'-P-C4' energy: -163.277 flat angles P-C4'-P energy: -107.515 tors. eta vs tors. theta energy: -194.016 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: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -2125.849277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.849277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.666399 (E_RNA) where: Base-Base interactions energy: -1410.735 where: short stacking energy: -631.388 Base-Backbone interact. energy: 1.661 local terms energy: -717.592283 where: bonds (distance) C4'-P energy: -164.574 bonds (distance) P-C4' energy: -132.840 flat angles C4'-P-C4' energy: -163.892 flat angles P-C4'-P energy: -107.686 tors. eta vs tors. theta energy: -148.600 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: 114 Temperature: 1.200000 Total energy: -1922.941151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.941151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.150176 (E_RNA) where: Base-Base interactions energy: -1274.741 where: short stacking energy: -565.606 Base-Backbone interact. energy: -1.259 local terms energy: -648.149843 where: bonds (distance) C4'-P energy: -132.612 bonds (distance) P-C4' energy: -140.935 flat angles C4'-P-C4' energy: -142.320 flat angles P-C4'-P energy: -100.600 tors. eta vs tors. theta energy: -131.683 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: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1705.481296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.481296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.967904 (E_RNA) where: Base-Base interactions energy: -1080.712 where: short stacking energy: -481.238 Base-Backbone interact. energy: -2.296 local terms energy: -622.959780 where: bonds (distance) C4'-P energy: -129.432 bonds (distance) P-C4' energy: -162.844 flat angles C4'-P-C4' energy: -143.504 flat angles P-C4'-P energy: -82.992 tors. eta vs tors. theta energy: -104.188 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: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1502.627416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.627416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.976456 (E_RNA) where: Base-Base interactions energy: -951.172 where: short stacking energy: -433.069 Base-Backbone interact. energy: -0.622 local terms energy: -551.181987 where: bonds (distance) C4'-P energy: -107.994 bonds (distance) P-C4' energy: -138.197 flat angles C4'-P-C4' energy: -146.863 flat angles P-C4'-P energy: -86.846 tors. eta vs tors. theta energy: -71.283 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: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1338.551474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.551474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.177505 (E_RNA) where: Base-Base interactions energy: -824.933 where: short stacking energy: -367.897 Base-Backbone interact. energy: -4.776 local terms energy: -509.468878 where: bonds (distance) C4'-P energy: -134.670 bonds (distance) P-C4' energy: -132.311 flat angles C4'-P-C4' energy: -130.176 flat angles P-C4'-P energy: -79.625 tors. eta vs tors. theta energy: -32.687 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: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -2890.358631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2890.358631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2890.518950 (E_RNA) where: Base-Base interactions energy: -1973.465 where: short stacking energy: -891.635 Base-Backbone interact. energy: -2.750 local terms energy: -914.303446 where: bonds (distance) C4'-P energy: -169.090 bonds (distance) P-C4' energy: -172.447 flat angles C4'-P-C4' energy: -186.682 flat angles P-C4'-P energy: -141.151 tors. eta vs tors. theta energy: -244.933 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: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -2728.806468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.806468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.235282 (E_RNA) where: Base-Base interactions energy: -1859.822 where: short stacking energy: -821.480 Base-Backbone interact. energy: -2.294 local terms energy: -867.119796 where: bonds (distance) C4'-P energy: -161.763 bonds (distance) P-C4' energy: -164.323 flat angles C4'-P-C4' energy: -184.946 flat angles P-C4'-P energy: -134.212 tors. eta vs tors. theta energy: -221.875 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: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -2733.430013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.430013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.112999 (E_RNA) where: Base-Base interactions energy: -1898.889 where: short stacking energy: -839.116 Base-Backbone interact. energy: 0.683 local terms energy: -835.907610 where: bonds (distance) C4'-P energy: -159.361 bonds (distance) P-C4' energy: -153.933 flat angles C4'-P-C4' energy: -178.270 flat angles P-C4'-P energy: -110.997 tors. eta vs tors. theta energy: -233.346 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: 4, replica: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -2487.196107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.196107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.902837 (E_RNA) where: Base-Base interactions energy: -1718.899 where: short stacking energy: -730.838 Base-Backbone interact. energy: -3.322 local terms energy: -765.681465 where: bonds (distance) C4'-P energy: -154.838 bonds (distance) P-C4' energy: -156.303 flat angles C4'-P-C4' energy: -168.088 flat angles P-C4'-P energy: -121.632 tors. eta vs tors. theta energy: -164.820 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: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -2330.016649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.016649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.305770 (E_RNA) where: Base-Base interactions energy: -1554.031 where: short stacking energy: -707.129 Base-Backbone interact. energy: 0.781 local terms energy: -777.055360 where: bonds (distance) C4'-P energy: -145.195 bonds (distance) P-C4' energy: -168.051 flat angles C4'-P-C4' energy: -170.808 flat angles P-C4'-P energy: -98.675 tors. eta vs tors. theta energy: -194.326 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: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -2156.160262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.160262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.747568 (E_RNA) where: Base-Base interactions energy: -1461.851 where: short stacking energy: -662.298 Base-Backbone interact. energy: 0.727 local terms energy: -695.623726 where: bonds (distance) C4'-P energy: -147.204 bonds (distance) P-C4' energy: -133.390 flat angles C4'-P-C4' energy: -165.287 flat angles P-C4'-P energy: -84.795 tors. eta vs tors. theta energy: -164.948 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: 115 Temperature: 1.200000 Total energy: -1959.094227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.094227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.762025 (E_RNA) where: Base-Base interactions energy: -1286.747 where: short stacking energy: -596.555 Base-Backbone interact. energy: -5.391 local terms energy: -667.623741 where: bonds (distance) C4'-P energy: -139.112 bonds (distance) P-C4' energy: -137.922 flat angles C4'-P-C4' energy: -170.830 flat angles P-C4'-P energy: -78.604 tors. eta vs tors. theta energy: -141.155 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: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -1718.102161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.102161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.672374 (E_RNA) where: Base-Base interactions energy: -1114.626 where: short stacking energy: -486.897 Base-Backbone interact. energy: 0.362 local terms energy: -604.408910 where: bonds (distance) C4'-P energy: -138.059 bonds (distance) P-C4' energy: -139.124 flat angles C4'-P-C4' energy: -135.877 flat angles P-C4'-P energy: -90.250 tors. eta vs tors. theta energy: -101.099 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: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -1566.182337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.182337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.725710 (E_RNA) where: Base-Base interactions energy: -996.580 where: short stacking energy: -473.380 Base-Backbone interact. energy: 1.840 local terms energy: -572.985394 where: bonds (distance) C4'-P energy: -140.089 bonds (distance) P-C4' energy: -136.842 flat angles C4'-P-C4' energy: -120.027 flat angles P-C4'-P energy: -69.569 tors. eta vs tors. theta energy: -106.458 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: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -1339.156581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.156581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.838993 (E_RNA) where: Base-Base interactions energy: -835.065 where: short stacking energy: -403.054 Base-Backbone interact. energy: -1.496 local terms energy: -503.277422 where: bonds (distance) C4'-P energy: -97.724 bonds (distance) P-C4' energy: -130.619 flat angles C4'-P-C4' energy: -132.560 flat angles P-C4'-P energy: -95.265 tors. eta vs tors. theta energy: -47.110 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: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -2884.073726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2884.073726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.513296 (E_RNA) where: Base-Base interactions energy: -1974.923 where: short stacking energy: -882.464 Base-Backbone interact. energy: -4.033 local terms energy: -905.558146 where: bonds (distance) C4'-P energy: -162.572 bonds (distance) P-C4' energy: -164.220 flat angles C4'-P-C4' energy: -193.922 flat angles P-C4'-P energy: -142.159 tors. eta vs tors. theta energy: -242.685 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: 116 Temperature: 0.950000 Total energy: -2751.341168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.341168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.595080 (E_RNA) where: Base-Base interactions energy: -1919.692 where: short stacking energy: -805.362 Base-Backbone interact. energy: -2.508 local terms energy: -829.394585 where: bonds (distance) C4'-P energy: -152.540 bonds (distance) P-C4' energy: -165.388 flat angles C4'-P-C4' energy: -177.004 flat angles P-C4'-P energy: -111.947 tors. eta vs tors. theta energy: -222.515 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: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -2741.986134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.986134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.313547 (E_RNA) where: Base-Base interactions energy: -1868.416 where: short stacking energy: -801.159 Base-Backbone interact. energy: -3.655 local terms energy: -870.242865 where: bonds (distance) C4'-P energy: -163.453 bonds (distance) P-C4' energy: -185.230 flat angles C4'-P-C4' energy: -180.565 flat angles P-C4'-P energy: -125.445 tors. eta vs tors. theta energy: -215.550 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: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -2502.547485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.547485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.162693 (E_RNA) where: Base-Base interactions energy: -1747.695 where: short stacking energy: -730.558 Base-Backbone interact. energy: -0.211 local terms energy: -755.256492 where: bonds (distance) C4'-P energy: -152.570 bonds (distance) P-C4' energy: -153.686 flat angles C4'-P-C4' energy: -164.391 flat angles P-C4'-P energy: -106.222 tors. eta vs tors. theta energy: -178.387 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: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -2357.799762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.799762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.050473 (E_RNA) where: Base-Base interactions energy: -1558.141 where: short stacking energy: -717.546 Base-Backbone interact. energy: -3.698 local terms energy: -797.212185 where: bonds (distance) C4'-P energy: -142.321 bonds (distance) P-C4' energy: -156.786 flat angles C4'-P-C4' energy: -186.287 flat angles P-C4'-P energy: -117.815 tors. eta vs tors. theta energy: -194.003 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: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -2188.355874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.355874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.130890 (E_RNA) where: Base-Base interactions energy: -1488.822 where: short stacking energy: -678.289 Base-Backbone interact. energy: -2.098 local terms energy: -698.210891 where: bonds (distance) C4'-P energy: -133.435 bonds (distance) P-C4' energy: -132.380 flat angles C4'-P-C4' energy: -166.504 flat angles P-C4'-P energy: -101.639 tors. eta vs tors. theta energy: -164.253 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: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -2014.037179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.037179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.891029 (E_RNA) where: Base-Base interactions energy: -1360.573 where: short stacking energy: -599.924 Base-Backbone interact. energy: -7.075 local terms energy: -647.243060 where: bonds (distance) C4'-P energy: -123.218 bonds (distance) P-C4' energy: -133.942 flat angles C4'-P-C4' energy: -157.378 flat angles P-C4'-P energy: -89.479 tors. eta vs tors. theta energy: -143.226 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: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1789.670175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.670175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.886942 (E_RNA) where: Base-Base interactions energy: -1205.957 where: short stacking energy: -523.060 Base-Backbone interact. energy: 3.173 local terms energy: -587.102891 where: bonds (distance) C4'-P energy: -117.010 bonds (distance) P-C4' energy: -130.010 flat angles C4'-P-C4' energy: -143.656 flat angles P-C4'-P energy: -79.945 tors. eta vs tors. theta energy: -116.481 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: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1484.098220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.098220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.775962 (E_RNA) where: Base-Base interactions energy: -937.185 where: short stacking energy: -436.243 Base-Backbone interact. energy: -2.817 local terms energy: -544.773571 where: bonds (distance) C4'-P energy: -113.174 bonds (distance) P-C4' energy: -133.782 flat angles C4'-P-C4' energy: -147.478 flat angles P-C4'-P energy: -75.455 tors. eta vs tors. theta energy: -74.885 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: 10, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -1310.150299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.150299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.604682 (E_RNA) where: Base-Base interactions energy: -779.416 where: short stacking energy: -369.859 Base-Backbone interact. energy: -2.680 local terms energy: -528.509299 where: bonds (distance) C4'-P energy: -131.404 bonds (distance) P-C4' energy: -127.456 flat angles C4'-P-C4' energy: -141.020 flat angles P-C4'-P energy: -82.624 tors. eta vs tors. theta energy: -46.006 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: 1, replica: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -2897.297340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2897.297340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2897.760306 (E_RNA) where: Base-Base interactions energy: -1990.564 where: short stacking energy: -897.920 Base-Backbone interact. energy: -1.921 local terms energy: -905.275427 where: bonds (distance) C4'-P energy: -166.847 bonds (distance) P-C4' energy: -166.162 flat angles C4'-P-C4' energy: -196.226 flat angles P-C4'-P energy: -119.369 tors. eta vs tors. theta energy: -256.671 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: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -2793.357902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.357902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.623563 (E_RNA) where: Base-Base interactions energy: -1924.162 where: short stacking energy: -850.347 Base-Backbone interact. energy: -4.870 local terms energy: -864.591186 where: bonds (distance) C4'-P energy: -166.362 bonds (distance) P-C4' energy: -165.789 flat angles C4'-P-C4' energy: -174.651 flat angles P-C4'-P energy: -120.805 tors. eta vs tors. theta energy: -236.983 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: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -2714.429752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.429752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.043395 (E_RNA) where: Base-Base interactions energy: -1871.790 where: short stacking energy: -784.456 Base-Backbone interact. energy: -3.869 local terms energy: -839.384102 where: bonds (distance) C4'-P energy: -148.943 bonds (distance) P-C4' energy: -169.327 flat angles C4'-P-C4' energy: -179.933 flat angles P-C4'-P energy: -124.467 tors. eta vs tors. theta energy: -216.714 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: 4, replica: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -2550.764249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.764249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.104022 (E_RNA) where: Base-Base interactions energy: -1764.402 where: short stacking energy: -764.834 Base-Backbone interact. energy: -7.727 local terms energy: -778.975961 where: bonds (distance) C4'-P energy: -152.547 bonds (distance) P-C4' energy: -156.982 flat angles C4'-P-C4' energy: -175.065 flat angles P-C4'-P energy: -107.275 tors. eta vs tors. theta energy: -187.107 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: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -2342.350530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.350530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.055438 (E_RNA) where: Base-Base interactions energy: -1561.503 where: short stacking energy: -697.776 Base-Backbone interact. energy: -0.575 local terms energy: -780.977611 where: bonds (distance) C4'-P energy: -156.191 bonds (distance) P-C4' energy: -159.694 flat angles C4'-P-C4' energy: -163.607 flat angles P-C4'-P energy: -100.527 tors. eta vs tors. theta energy: -200.959 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: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -2170.112735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.112735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.776612 (E_RNA) where: Base-Base interactions energy: -1452.815 where: short stacking energy: -641.852 Base-Backbone interact. energy: -2.377 local terms energy: -715.584480 where: bonds (distance) C4'-P energy: -128.523 bonds (distance) P-C4' energy: -163.409 flat angles C4'-P-C4' energy: -162.841 flat angles P-C4'-P energy: -105.928 tors. eta vs tors. theta energy: -154.884 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: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -2038.799404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.799404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.465095 (E_RNA) where: Base-Base interactions energy: -1345.645 where: short stacking energy: -560.714 Base-Backbone interact. energy: -4.009 local terms energy: -689.811100 where: bonds (distance) C4'-P energy: -149.274 bonds (distance) P-C4' energy: -149.319 flat angles C4'-P-C4' energy: -157.969 flat angles P-C4'-P energy: -88.802 tors. eta vs tors. theta energy: -144.447 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: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1841.123153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.123153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.640338 (E_RNA) where: Base-Base interactions energy: -1249.925 where: short stacking energy: -548.632 Base-Backbone interact. energy: 1.697 local terms energy: -593.412321 where: bonds (distance) C4'-P energy: -134.010 bonds (distance) P-C4' energy: -126.802 flat angles C4'-P-C4' energy: -125.569 flat angles P-C4'-P energy: -93.935 tors. eta vs tors. theta energy: -113.096 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: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1527.531010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.531010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.098842 (E_RNA) where: Base-Base interactions energy: -977.150 where: short stacking energy: -454.824 Base-Backbone interact. energy: -4.291 local terms energy: -546.657949 where: bonds (distance) C4'-P energy: -128.274 bonds (distance) P-C4' energy: -142.708 flat angles C4'-P-C4' energy: -135.737 flat angles P-C4'-P energy: -80.082 tors. eta vs tors. theta energy: -59.857 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: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -1278.082959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.082959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.537191 (E_RNA) where: Base-Base interactions energy: -785.014 where: short stacking energy: -370.999 Base-Backbone interact. energy: 6.887 local terms energy: -500.410270 where: bonds (distance) C4'-P energy: -116.108 bonds (distance) P-C4' energy: -135.796 flat angles C4'-P-C4' energy: -112.140 flat angles P-C4'-P energy: -86.881 tors. eta vs tors. theta energy: -49.486 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: 1, replica: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -2876.647486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2876.647486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2877.098853 (E_RNA) where: Base-Base interactions energy: -1977.390 where: short stacking energy: -892.170 Base-Backbone interact. energy: -2.802 local terms energy: -896.907056 where: bonds (distance) C4'-P energy: -154.625 bonds (distance) P-C4' energy: -167.379 flat angles C4'-P-C4' energy: -203.431 flat angles P-C4'-P energy: -122.105 tors. eta vs tors. theta energy: -249.368 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: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -2789.278715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.278715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.749501 (E_RNA) where: Base-Base interactions energy: -1943.818 where: short stacking energy: -846.283 Base-Backbone interact. energy: -2.846 local terms energy: -843.085482 where: bonds (distance) C4'-P energy: -161.667 bonds (distance) P-C4' energy: -168.039 flat angles C4'-P-C4' energy: -164.829 flat angles P-C4'-P energy: -121.694 tors. eta vs tors. theta energy: -226.857 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: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -2685.587534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.587534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.037719 (E_RNA) where: Base-Base interactions energy: -1872.213 where: short stacking energy: -795.416 Base-Backbone interact. energy: -5.238 local terms energy: -808.586231 where: bonds (distance) C4'-P energy: -154.197 bonds (distance) P-C4' energy: -138.744 flat angles C4'-P-C4' energy: -180.078 flat angles P-C4'-P energy: -131.482 tors. eta vs tors. theta energy: -204.085 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: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -2535.137712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.137712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.495895 (E_RNA) where: Base-Base interactions energy: -1742.484 where: short stacking energy: -766.877 Base-Backbone interact. energy: -5.030 local terms energy: -787.981127 where: bonds (distance) C4'-P energy: -150.545 bonds (distance) P-C4' energy: -155.860 flat angles C4'-P-C4' energy: -155.450 flat angles P-C4'-P energy: -134.257 tors. eta vs tors. theta energy: -191.869 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: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -2365.728367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.728367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.238365 (E_RNA) where: Base-Base interactions energy: -1581.839 where: short stacking energy: -727.742 Base-Backbone interact. energy: -2.287 local terms energy: -782.112823 where: bonds (distance) C4'-P energy: -150.857 bonds (distance) P-C4' energy: -128.305 flat angles C4'-P-C4' energy: -184.837 flat angles P-C4'-P energy: -107.305 tors. eta vs tors. theta energy: -210.808 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: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -2197.695219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.695219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.847658 (E_RNA) where: Base-Base interactions energy: -1485.097 where: short stacking energy: -671.843 Base-Backbone interact. energy: -2.036 local terms energy: -711.713708 where: bonds (distance) C4'-P energy: -121.723 bonds (distance) P-C4' energy: -163.463 flat angles C4'-P-C4' energy: -153.187 flat angles P-C4'-P energy: -102.394 tors. eta vs tors. theta energy: -170.947 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: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -2029.290858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.290858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.042731 (E_RNA) where: Base-Base interactions energy: -1378.667 where: short stacking energy: -624.489 Base-Backbone interact. energy: -1.140 local terms energy: -650.235397 where: bonds (distance) C4'-P energy: -147.331 bonds (distance) P-C4' energy: -141.344 flat angles C4'-P-C4' energy: -127.202 flat angles P-C4'-P energy: -98.393 tors. eta vs tors. theta energy: -135.965 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: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -1852.373318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.373318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.062674 (E_RNA) where: Base-Base interactions energy: -1244.969 where: short stacking energy: -545.558 Base-Backbone interact. energy: -6.052 local terms energy: -602.042368 where: bonds (distance) C4'-P energy: -110.835 bonds (distance) P-C4' energy: -122.947 flat angles C4'-P-C4' energy: -160.008 flat angles P-C4'-P energy: -94.473 tors. eta vs tors. theta energy: -113.779 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: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1537.690394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.690394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.958437 (E_RNA) where: Base-Base interactions energy: -988.899 where: short stacking energy: -429.821 Base-Backbone interact. energy: 1.637 local terms energy: -550.696208 where: bonds (distance) C4'-P energy: -122.803 bonds (distance) P-C4' energy: -127.397 flat angles C4'-P-C4' energy: -152.416 flat angles P-C4'-P energy: -86.817 tors. eta vs tors. theta energy: -61.264 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: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -1304.715934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.715934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.238486 (E_RNA) where: Base-Base interactions energy: -779.580 where: short stacking energy: -335.164 Base-Backbone interact. energy: -3.753 local terms energy: -521.905797 where: bonds (distance) C4'-P energy: -151.998 bonds (distance) P-C4' energy: -134.806 flat angles C4'-P-C4' energy: -120.794 flat angles P-C4'-P energy: -90.187 tors. eta vs tors. theta energy: -24.121 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: 1, replica: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -2879.262324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2879.262324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.652728 (E_RNA) where: Base-Base interactions energy: -1967.431 where: short stacking energy: -878.454 Base-Backbone interact. energy: -2.378 local terms energy: -909.843643 where: bonds (distance) C4'-P energy: -181.021 bonds (distance) P-C4' energy: -166.381 flat angles C4'-P-C4' energy: -193.761 flat angles P-C4'-P energy: -130.214 tors. eta vs tors. theta energy: -238.467 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: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -2761.251932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.251932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.041649 (E_RNA) where: Base-Base interactions energy: -1899.490 where: short stacking energy: -823.644 Base-Backbone interact. energy: 1.827 local terms energy: -864.378399 where: bonds (distance) C4'-P energy: -146.377 bonds (distance) P-C4' energy: -166.451 flat angles C4'-P-C4' energy: -193.485 flat angles P-C4'-P energy: -134.523 tors. eta vs tors. theta energy: -223.542 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: 119 Temperature: 1.000000 Total energy: -2670.854670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.854670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.218438 (E_RNA) where: Base-Base interactions energy: -1860.216 where: short stacking energy: -834.212 Base-Backbone interact. energy: 1.517 local terms energy: -812.519132 where: bonds (distance) C4'-P energy: -140.915 bonds (distance) P-C4' energy: -155.680 flat angles C4'-P-C4' energy: -184.401 flat angles P-C4'-P energy: -111.738 tors. eta vs tors. theta energy: -219.786 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: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -2552.238588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.238588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.072562 (E_RNA) where: Base-Base interactions energy: -1735.666 where: short stacking energy: -748.842 Base-Backbone interact. energy: -5.317 local terms energy: -812.089403 where: bonds (distance) C4'-P energy: -154.457 bonds (distance) P-C4' energy: -167.947 flat angles C4'-P-C4' energy: -174.024 flat angles P-C4'-P energy: -125.444 tors. eta vs tors. theta energy: -190.218 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: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -2349.561385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.561385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.169223 (E_RNA) where: Base-Base interactions energy: -1586.157 where: short stacking energy: -710.934 Base-Backbone interact. energy: -1.069 local terms energy: -762.942995 where: bonds (distance) C4'-P energy: -152.195 bonds (distance) P-C4' energy: -148.668 flat angles C4'-P-C4' energy: -165.605 flat angles P-C4'-P energy: -105.547 tors. eta vs tors. theta energy: -190.928 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: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -2175.535403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.535403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.111417 (E_RNA) where: Base-Base interactions energy: -1439.945 where: short stacking energy: -628.744 Base-Backbone interact. energy: -2.610 local terms energy: -733.556465 where: bonds (distance) C4'-P energy: -125.274 bonds (distance) P-C4' energy: -153.198 flat angles C4'-P-C4' energy: -173.716 flat angles P-C4'-P energy: -110.572 tors. eta vs tors. theta energy: -170.796 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: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -2060.783206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.783206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.626951 (E_RNA) where: Base-Base interactions energy: -1399.275 where: short stacking energy: -627.412 Base-Backbone interact. energy: 1.350 local terms energy: -663.701515 where: bonds (distance) C4'-P energy: -125.072 bonds (distance) P-C4' energy: -137.779 flat angles C4'-P-C4' energy: -150.712 flat angles P-C4'-P energy: -101.255 tors. eta vs tors. theta energy: -148.883 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: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -1792.264707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.264707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.891944 (E_RNA) where: Base-Base interactions energy: -1219.112 where: short stacking energy: -534.120 Base-Backbone interact. energy: -0.411 local terms energy: -573.369270 where: bonds (distance) C4'-P energy: -144.137 bonds (distance) P-C4' energy: -102.340 flat angles C4'-P-C4' energy: -140.667 flat angles P-C4'-P energy: -90.565 tors. eta vs tors. theta energy: -95.661 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: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1563.302018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.302018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.828553 (E_RNA) where: Base-Base interactions energy: -985.013 where: short stacking energy: -441.454 Base-Backbone interact. energy: -3.102 local terms energy: -575.713611 where: bonds (distance) C4'-P energy: -131.420 bonds (distance) P-C4' energy: -142.234 flat angles C4'-P-C4' energy: -132.522 flat angles P-C4'-P energy: -98.376 tors. eta vs tors. theta energy: -71.162 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: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -1298.413948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.413948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.487535 (E_RNA) where: Base-Base interactions energy: -765.915 where: short stacking energy: -366.902 Base-Backbone interact. energy: -2.441 local terms energy: -531.131063 where: bonds (distance) C4'-P energy: -132.307 bonds (distance) P-C4' energy: -144.720 flat angles C4'-P-C4' energy: -132.530 flat angles P-C4'-P energy: -69.218 tors. eta vs tors. theta energy: -52.355 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: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -2845.907901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2845.907901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2846.404047 (E_RNA) where: Base-Base interactions energy: -1986.307 where: short stacking energy: -891.463 Base-Backbone interact. energy: -0.653 local terms energy: -859.444310 where: bonds (distance) C4'-P energy: -154.551 bonds (distance) P-C4' energy: -164.828 flat angles C4'-P-C4' energy: -179.424 flat angles P-C4'-P energy: -123.411 tors. eta vs tors. theta energy: -237.229 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: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -2785.153387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.153387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.367250 (E_RNA) where: Base-Base interactions energy: -1941.249 where: short stacking energy: -850.720 Base-Backbone interact. energy: -2.169 local terms energy: -841.949006 where: bonds (distance) C4'-P energy: -147.643 bonds (distance) P-C4' energy: -158.211 flat angles C4'-P-C4' energy: -188.004 flat angles P-C4'-P energy: -127.274 tors. eta vs tors. theta energy: -220.818 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: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -2663.389416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.389416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.578059 (E_RNA) where: Base-Base interactions energy: -1835.022 where: short stacking energy: -799.752 Base-Backbone interact. energy: -2.336 local terms energy: -826.220441 where: bonds (distance) C4'-P energy: -162.889 bonds (distance) P-C4' energy: -152.705 flat angles C4'-P-C4' energy: -173.999 flat angles P-C4'-P energy: -119.561 tors. eta vs tors. theta energy: -217.066 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: 4, replica: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -2539.319834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.319834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.578922 (E_RNA) where: Base-Base interactions energy: -1753.283 where: short stacking energy: -767.258 Base-Backbone interact. energy: -1.171 local terms energy: -785.124791 where: bonds (distance) C4'-P energy: -149.846 bonds (distance) P-C4' energy: -150.771 flat angles C4'-P-C4' energy: -180.738 flat angles P-C4'-P energy: -104.369 tors. eta vs tors. theta energy: -199.401 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: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -2343.231960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.231960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.711469 (E_RNA) where: Base-Base interactions energy: -1625.933 where: short stacking energy: -725.581 Base-Backbone interact. energy: 1.399 local terms energy: -719.177593 where: bonds (distance) C4'-P energy: -141.746 bonds (distance) P-C4' energy: -136.828 flat angles C4'-P-C4' energy: -150.470 flat angles P-C4'-P energy: -106.265 tors. eta vs tors. theta energy: -183.868 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: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -2147.813278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.813278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.481721 (E_RNA) where: Base-Base interactions energy: -1452.143 where: short stacking energy: -634.654 Base-Backbone interact. energy: -1.995 local terms energy: -694.344666 where: bonds (distance) C4'-P energy: -143.551 bonds (distance) P-C4' energy: -155.178 flat angles C4'-P-C4' energy: -151.841 flat angles P-C4'-P energy: -89.732 tors. eta vs tors. theta energy: -154.043 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: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -2050.908362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.908362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.401483 (E_RNA) where: Base-Base interactions energy: -1389.473 where: short stacking energy: -613.021 Base-Backbone interact. energy: 2.711 local terms energy: -664.640251 where: bonds (distance) C4'-P energy: -136.883 bonds (distance) P-C4' energy: -148.063 flat angles C4'-P-C4' energy: -148.298 flat angles P-C4'-P energy: -93.830 tors. eta vs tors. theta energy: -137.566 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: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1815.773099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.773099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.108089 (E_RNA) where: Base-Base interactions energy: -1197.042 where: short stacking energy: -560.992 Base-Backbone interact. energy: 2.307 local terms energy: -622.373554 where: bonds (distance) C4'-P energy: -142.177 bonds (distance) P-C4' energy: -126.424 flat angles C4'-P-C4' energy: -135.740 flat angles P-C4'-P energy: -93.473 tors. eta vs tors. theta energy: -124.559 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -1530.451233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.451233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.716937 (E_RNA) where: Base-Base interactions energy: -973.368 where: short stacking energy: -470.357 Base-Backbone interact. energy: 0.524 local terms energy: -558.872622 where: bonds (distance) C4'-P energy: -146.441 bonds (distance) P-C4' energy: -149.665 flat angles C4'-P-C4' energy: -122.437 flat angles P-C4'-P energy: -74.395 tors. eta vs tors. theta energy: -65.935 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: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1341.378246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.378246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.007921 (E_RNA) where: Base-Base interactions energy: -873.748 where: short stacking energy: -417.996 Base-Backbone interact. energy: 3.033 local terms energy: -471.293735 where: bonds (distance) C4'-P energy: -112.411 bonds (distance) P-C4' energy: -114.696 flat angles C4'-P-C4' energy: -108.085 flat angles P-C4'-P energy: -85.282 tors. eta vs tors. theta energy: -50.820 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: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -2869.448930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2869.448930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2869.838216 (E_RNA) where: Base-Base interactions energy: -1998.903 where: short stacking energy: -890.200 Base-Backbone interact. energy: -3.453 local terms energy: -867.482300 where: bonds (distance) C4'-P energy: -152.582 bonds (distance) P-C4' energy: -162.496 flat angles C4'-P-C4' energy: -179.241 flat angles P-C4'-P energy: -130.182 tors. eta vs tors. theta energy: -242.980 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: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -2793.501966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.501966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.965960 (E_RNA) where: Base-Base interactions energy: -1928.224 where: short stacking energy: -830.720 Base-Backbone interact. energy: -4.151 local terms energy: -861.591235 where: bonds (distance) C4'-P energy: -166.313 bonds (distance) P-C4' energy: -156.789 flat angles C4'-P-C4' energy: -189.758 flat angles P-C4'-P energy: -122.026 tors. eta vs tors. theta energy: -226.705 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: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -2653.954844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.954844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.394520 (E_RNA) where: Base-Base interactions energy: -1843.801 where: short stacking energy: -819.011 Base-Backbone interact. energy: 3.880 local terms energy: -814.473734 where: bonds (distance) C4'-P energy: -160.526 bonds (distance) P-C4' energy: -152.273 flat angles C4'-P-C4' energy: -172.977 flat angles P-C4'-P energy: -120.811 tors. eta vs tors. theta energy: -207.885 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: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -2558.624563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.624563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.997828 (E_RNA) where: Base-Base interactions energy: -1740.564 where: short stacking energy: -746.404 Base-Backbone interact. energy: -3.152 local terms energy: -815.281739 where: bonds (distance) C4'-P energy: -153.148 bonds (distance) P-C4' energy: -175.567 flat angles C4'-P-C4' energy: -184.913 flat angles P-C4'-P energy: -100.823 tors. eta vs tors. theta energy: -200.831 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: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -2286.688064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.688064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.076131 (E_RNA) where: Base-Base interactions energy: -1534.979 where: short stacking energy: -688.222 Base-Backbone interact. energy: -2.453 local terms energy: -749.643729 where: bonds (distance) C4'-P energy: -147.925 bonds (distance) P-C4' energy: -148.745 flat angles C4'-P-C4' energy: -171.272 flat angles P-C4'-P energy: -106.717 tors. eta vs tors. theta energy: -174.985 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: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -2162.211196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.211196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.952217 (E_RNA) where: Base-Base interactions energy: -1462.120 where: short stacking energy: -650.428 Base-Backbone interact. energy: 2.656 local terms energy: -703.488132 where: bonds (distance) C4'-P energy: -133.939 bonds (distance) P-C4' energy: -161.623 flat angles C4'-P-C4' energy: -161.053 flat angles P-C4'-P energy: -90.211 tors. eta vs tors. theta energy: -156.661 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: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -2145.393165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.393165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.643153 (E_RNA) where: Base-Base interactions energy: -1479.449 where: short stacking energy: -640.361 Base-Backbone interact. energy: 0.736 local terms energy: -666.930348 where: bonds (distance) C4'-P energy: -152.503 bonds (distance) P-C4' energy: -148.440 flat angles C4'-P-C4' energy: -135.414 flat angles P-C4'-P energy: -83.228 tors. eta vs tors. theta energy: -147.345 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: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1723.680191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.680191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.634789 (E_RNA) where: Base-Base interactions energy: -1150.213 where: short stacking energy: -499.047 Base-Backbone interact. energy: 2.007 local terms energy: -576.428974 where: bonds (distance) C4'-P energy: -141.071 bonds (distance) P-C4' energy: -131.975 flat angles C4'-P-C4' energy: -144.068 flat angles P-C4'-P energy: -77.562 tors. eta vs tors. theta energy: -81.753 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: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1492.776530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.776530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.928000 (E_RNA) where: Base-Base interactions energy: -935.330 where: short stacking energy: -436.071 Base-Backbone interact. energy: -0.172 local terms energy: -558.425460 where: bonds (distance) C4'-P energy: -147.591 bonds (distance) P-C4' energy: -139.478 flat angles C4'-P-C4' energy: -137.552 flat angles P-C4'-P energy: -54.331 tors. eta vs tors. theta energy: -79.473 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: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1303.786766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.786766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.106014 (E_RNA) where: Base-Base interactions energy: -836.142 where: short stacking energy: -403.611 Base-Backbone interact. energy: 5.727 local terms energy: -473.691170 where: bonds (distance) C4'-P energy: -122.856 bonds (distance) P-C4' energy: -129.503 flat angles C4'-P-C4' energy: -97.349 flat angles P-C4'-P energy: -77.693 tors. eta vs tors. theta energy: -46.290 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: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -2893.015845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2893.015845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.812474 (E_RNA) where: Base-Base interactions energy: -1994.008 where: short stacking energy: -924.592 Base-Backbone interact. energy: -2.780 local terms energy: -897.024508 where: bonds (distance) C4'-P energy: -153.177 bonds (distance) P-C4' energy: -166.625 flat angles C4'-P-C4' energy: -180.646 flat angles P-C4'-P energy: -143.653 tors. eta vs tors. theta energy: -252.923 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: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -2808.318175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2808.318175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.808606 (E_RNA) where: Base-Base interactions energy: -1956.465 where: short stacking energy: -838.607 Base-Backbone interact. energy: -0.584 local terms energy: -851.759556 where: bonds (distance) C4'-P energy: -154.732 bonds (distance) P-C4' energy: -154.693 flat angles C4'-P-C4' energy: -190.008 flat angles P-C4'-P energy: -105.131 tors. eta vs tors. theta energy: -247.196 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: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -2688.201324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.201324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.987058 (E_RNA) where: Base-Base interactions energy: -1831.002 where: short stacking energy: -813.586 Base-Backbone interact. energy: -1.683 local terms energy: -856.301808 where: bonds (distance) C4'-P energy: -159.996 bonds (distance) P-C4' energy: -176.040 flat angles C4'-P-C4' energy: -178.428 flat angles P-C4'-P energy: -121.516 tors. eta vs tors. theta energy: -220.322 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: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -2547.257342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.257342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.787951 (E_RNA) where: Base-Base interactions energy: -1785.548 where: short stacking energy: -779.985 Base-Backbone interact. energy: -3.254 local terms energy: -758.985516 where: bonds (distance) C4'-P energy: -126.987 bonds (distance) P-C4' energy: -152.272 flat angles C4'-P-C4' energy: -175.294 flat angles P-C4'-P energy: -111.368 tors. eta vs tors. theta energy: -193.064 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: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -2274.980213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.980213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.345312 (E_RNA) where: Base-Base interactions energy: -1540.971 where: short stacking energy: -684.238 Base-Backbone interact. energy: 0.393 local terms energy: -734.767414 where: bonds (distance) C4'-P energy: -136.748 bonds (distance) P-C4' energy: -153.725 flat angles C4'-P-C4' energy: -165.618 flat angles P-C4'-P energy: -100.853 tors. eta vs tors. theta energy: -177.823 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: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -2120.158255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.158255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.359615 (E_RNA) where: Base-Base interactions energy: -1394.698 where: short stacking energy: -617.587 Base-Backbone interact. energy: -6.008 local terms energy: -720.653187 where: bonds (distance) C4'-P energy: -128.748 bonds (distance) P-C4' energy: -177.801 flat angles C4'-P-C4' energy: -152.750 flat angles P-C4'-P energy: -97.298 tors. eta vs tors. theta energy: -164.055 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -2111.496188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.496188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.234302 (E_RNA) where: Base-Base interactions energy: -1427.828 where: short stacking energy: -649.713 Base-Backbone interact. energy: -1.954 local terms energy: -682.452612 where: bonds (distance) C4'-P energy: -142.368 bonds (distance) P-C4' energy: -125.307 flat angles C4'-P-C4' energy: -167.924 flat angles P-C4'-P energy: -81.925 tors. eta vs tors. theta energy: -164.928 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: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1788.537758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.537758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.351624 (E_RNA) where: Base-Base interactions energy: -1185.131 where: short stacking energy: -513.715 Base-Backbone interact. energy: -3.262 local terms energy: -600.958863 where: bonds (distance) C4'-P energy: -107.448 bonds (distance) P-C4' energy: -159.978 flat angles C4'-P-C4' energy: -143.975 flat angles P-C4'-P energy: -93.286 tors. eta vs tors. theta energy: -96.271 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: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -1401.093558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.093558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.075693 (E_RNA) where: Base-Base interactions energy: -889.796 where: short stacking energy: -400.640 Base-Backbone interact. energy: -0.152 local terms energy: -512.128059 where: bonds (distance) C4'-P energy: -143.674 bonds (distance) P-C4' energy: -118.682 flat angles C4'-P-C4' energy: -121.266 flat angles P-C4'-P energy: -82.559 tors. eta vs tors. theta energy: -45.948 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: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -1313.923166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.923166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.768552 (E_RNA) where: Base-Base interactions energy: -800.345 where: short stacking energy: -371.912 Base-Backbone interact. energy: 1.253 local terms energy: -515.676627 where: bonds (distance) C4'-P energy: -122.598 bonds (distance) P-C4' energy: -141.478 flat angles C4'-P-C4' energy: -132.110 flat angles P-C4'-P energy: -80.301 tors. eta vs tors. theta energy: -39.190 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: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -2881.312560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2881.312560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.829828 (E_RNA) where: Base-Base interactions energy: -1962.405 where: short stacking energy: -874.139 Base-Backbone interact. energy: -1.585 local terms energy: -917.840008 where: bonds (distance) C4'-P energy: -170.326 bonds (distance) P-C4' energy: -168.775 flat angles C4'-P-C4' energy: -189.408 flat angles P-C4'-P energy: -135.099 tors. eta vs tors. theta energy: -254.231 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: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -2798.656804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.656804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.956598 (E_RNA) where: Base-Base interactions energy: -1933.634 where: short stacking energy: -830.852 Base-Backbone interact. energy: -2.402 local terms energy: -862.921425 where: bonds (distance) C4'-P energy: -153.177 bonds (distance) P-C4' energy: -162.507 flat angles C4'-P-C4' energy: -192.522 flat angles P-C4'-P energy: -120.081 tors. eta vs tors. theta energy: -234.635 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: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -2663.195761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.195761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.563746 (E_RNA) where: Base-Base interactions energy: -1820.542 where: short stacking energy: -811.742 Base-Backbone interact. energy: -0.294 local terms energy: -842.727347 where: bonds (distance) C4'-P energy: -140.717 bonds (distance) P-C4' energy: -173.188 flat angles C4'-P-C4' energy: -194.861 flat angles P-C4'-P energy: -119.245 tors. eta vs tors. theta energy: -214.717 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: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -2552.429394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.429394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.979297 (E_RNA) where: Base-Base interactions energy: -1740.475 where: short stacking energy: -743.492 Base-Backbone interact. energy: 0.258 local terms energy: -812.762353 where: bonds (distance) C4'-P energy: -159.026 bonds (distance) P-C4' energy: -173.910 flat angles C4'-P-C4' energy: -179.040 flat angles P-C4'-P energy: -113.555 tors. eta vs tors. theta energy: -187.231 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: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -2266.851777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.851777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.362064 (E_RNA) where: Base-Base interactions energy: -1518.941 where: short stacking energy: -684.310 Base-Backbone interact. energy: -3.451 local terms energy: -744.970782 where: bonds (distance) C4'-P energy: -158.401 bonds (distance) P-C4' energy: -148.104 flat angles C4'-P-C4' energy: -158.974 flat angles P-C4'-P energy: -87.659 tors. eta vs tors. theta energy: -191.833 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: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -2152.603786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.603786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.079589 (E_RNA) where: Base-Base interactions energy: -1450.789 where: short stacking energy: -637.590 Base-Backbone interact. energy: 5.560 local terms energy: -708.851153 where: bonds (distance) C4'-P energy: -136.991 bonds (distance) P-C4' energy: -149.780 flat angles C4'-P-C4' energy: -150.938 flat angles P-C4'-P energy: -104.153 tors. eta vs tors. theta energy: -166.990 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -2074.361585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.361585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.667545 (E_RNA) where: Base-Base interactions energy: -1380.515 where: short stacking energy: -612.237 Base-Backbone interact. energy: 1.149 local terms energy: -695.301932 where: bonds (distance) C4'-P energy: -141.668 bonds (distance) P-C4' energy: -151.236 flat angles C4'-P-C4' energy: -146.499 flat angles P-C4'-P energy: -102.143 tors. eta vs tors. theta energy: -153.756 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: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1758.638275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.638275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.371182 (E_RNA) where: Base-Base interactions energy: -1134.605 where: short stacking energy: -525.159 Base-Backbone interact. energy: 1.496 local terms energy: -626.262106 where: bonds (distance) C4'-P energy: -128.805 bonds (distance) P-C4' energy: -143.295 flat angles C4'-P-C4' energy: -152.674 flat angles P-C4'-P energy: -73.904 tors. eta vs tors. theta energy: -127.584 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: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -1400.710338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.710338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.024776 (E_RNA) where: Base-Base interactions energy: -879.511 where: short stacking energy: -410.561 Base-Backbone interact. energy: -2.172 local terms energy: -519.341569 where: bonds (distance) C4'-P energy: -132.670 bonds (distance) P-C4' energy: -119.493 flat angles C4'-P-C4' energy: -140.617 flat angles P-C4'-P energy: -67.078 tors. eta vs tors. theta energy: -59.484 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: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -1325.332991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.332991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.126620 (E_RNA) where: Base-Base interactions energy: -805.592 where: short stacking energy: -363.223 Base-Backbone interact. energy: 3.147 local terms energy: -523.681597 where: bonds (distance) C4'-P energy: -103.278 bonds (distance) P-C4' energy: -139.364 flat angles C4'-P-C4' energy: -136.180 flat angles P-C4'-P energy: -87.285 tors. eta vs tors. theta energy: -57.574 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: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -2863.597794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2863.597794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2864.156884 (E_RNA) where: Base-Base interactions energy: -1963.728 where: short stacking energy: -876.769 Base-Backbone interact. energy: -1.023 local terms energy: -899.405825 where: bonds (distance) C4'-P energy: -165.317 bonds (distance) P-C4' energy: -160.939 flat angles C4'-P-C4' energy: -192.892 flat angles P-C4'-P energy: -135.024 tors. eta vs tors. theta energy: -245.234 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: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -2827.123170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2827.123170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.637693 (E_RNA) where: Base-Base interactions energy: -1960.534 where: short stacking energy: -840.740 Base-Backbone interact. energy: 2.973 local terms energy: -870.076749 where: bonds (distance) C4'-P energy: -153.592 bonds (distance) P-C4' energy: -174.315 flat angles C4'-P-C4' energy: -192.392 flat angles P-C4'-P energy: -118.894 tors. eta vs tors. theta energy: -230.884 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: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -2733.468650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.468650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.783127 (E_RNA) where: Base-Base interactions energy: -1916.853 where: short stacking energy: -827.700 Base-Backbone interact. energy: -1.521 local terms energy: -815.408681 where: bonds (distance) C4'-P energy: -139.173 bonds (distance) P-C4' energy: -161.264 flat angles C4'-P-C4' energy: -177.177 flat angles P-C4'-P energy: -115.255 tors. eta vs tors. theta energy: -222.540 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: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -2532.908959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.908959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.761568 (E_RNA) where: Base-Base interactions energy: -1722.340 where: short stacking energy: -723.572 Base-Backbone interact. energy: -0.215 local terms energy: -811.206583 where: bonds (distance) C4'-P energy: -169.484 bonds (distance) P-C4' energy: -137.205 flat angles C4'-P-C4' energy: -179.314 flat angles P-C4'-P energy: -123.993 tors. eta vs tors. theta energy: -201.210 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: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -2253.469616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.469616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.900370 (E_RNA) where: Base-Base interactions energy: -1539.123 where: short stacking energy: -689.760 Base-Backbone interact. energy: -1.266 local terms energy: -713.511396 where: bonds (distance) C4'-P energy: -141.508 bonds (distance) P-C4' energy: -154.575 flat angles C4'-P-C4' energy: -137.485 flat angles P-C4'-P energy: -107.631 tors. eta vs tors. theta energy: -172.311 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: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -2184.916254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.916254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.976342 (E_RNA) where: Base-Base interactions energy: -1475.888 where: short stacking energy: -638.822 Base-Backbone interact. energy: -1.787 local terms energy: -708.301053 where: bonds (distance) C4'-P energy: -157.188 bonds (distance) P-C4' energy: -142.130 flat angles C4'-P-C4' energy: -149.493 flat angles P-C4'-P energy: -94.231 tors. eta vs tors. theta energy: -165.260 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: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -2106.573733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.573733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.355252 (E_RNA) where: Base-Base interactions energy: -1431.415 where: short stacking energy: -641.084 Base-Backbone interact. energy: 1.305 local terms energy: -677.245137 where: bonds (distance) C4'-P energy: -128.675 bonds (distance) P-C4' energy: -150.073 flat angles C4'-P-C4' energy: -152.704 flat angles P-C4'-P energy: -104.827 tors. eta vs tors. theta energy: -140.967 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: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1800.249321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.249321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.631900 (E_RNA) where: Base-Base interactions energy: -1145.559 where: short stacking energy: -497.338 Base-Backbone interact. energy: 0.672 local terms energy: -655.745319 where: bonds (distance) C4'-P energy: -146.085 bonds (distance) P-C4' energy: -155.351 flat angles C4'-P-C4' energy: -148.553 flat angles P-C4'-P energy: -94.050 tors. eta vs tors. theta energy: -111.706 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: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -1485.507369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.507369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.117284 (E_RNA) where: Base-Base interactions energy: -957.091 where: short stacking energy: -402.171 Base-Backbone interact. energy: 5.786 local terms energy: -534.812566 where: bonds (distance) C4'-P energy: -125.648 bonds (distance) P-C4' energy: -130.029 flat angles C4'-P-C4' energy: -153.344 flat angles P-C4'-P energy: -81.912 tors. eta vs tors. theta energy: -43.881 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: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -1329.166493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.166493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.925577 (E_RNA) where: Base-Base interactions energy: -824.765 where: short stacking energy: -381.609 Base-Backbone interact. energy: 3.079 local terms energy: -508.239656 where: bonds (distance) C4'-P energy: -154.195 bonds (distance) P-C4' energy: -127.457 flat angles C4'-P-C4' energy: -118.604 flat angles P-C4'-P energy: -62.766 tors. eta vs tors. theta energy: -45.218 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: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -2852.115525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2852.115525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2852.559417 (E_RNA) where: Base-Base interactions energy: -1962.391 where: short stacking energy: -878.513 Base-Backbone interact. energy: -3.903 local terms energy: -886.265757 where: bonds (distance) C4'-P energy: -165.416 bonds (distance) P-C4' energy: -178.490 flat angles C4'-P-C4' energy: -183.120 flat angles P-C4'-P energy: -118.649 tors. eta vs tors. theta energy: -240.591 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: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -2803.648168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.648168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.969491 (E_RNA) where: Base-Base interactions energy: -1947.370 where: short stacking energy: -872.711 Base-Backbone interact. energy: -4.832 local terms energy: -851.767526 where: bonds (distance) C4'-P energy: -147.847 bonds (distance) P-C4' energy: -157.031 flat angles C4'-P-C4' energy: -184.322 flat angles P-C4'-P energy: -126.625 tors. eta vs tors. theta energy: -235.942 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: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -2746.633203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.633203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.811104 (E_RNA) where: Base-Base interactions energy: -1924.645 where: short stacking energy: -834.907 Base-Backbone interact. energy: 0.925 local terms energy: -823.091047 where: bonds (distance) C4'-P energy: -151.411 bonds (distance) P-C4' energy: -144.987 flat angles C4'-P-C4' energy: -184.305 flat angles P-C4'-P energy: -113.173 tors. eta vs tors. theta energy: -229.215 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: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -2531.041330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.041330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.287753 (E_RNA) where: Base-Base interactions energy: -1755.543 where: short stacking energy: -739.552 Base-Backbone interact. energy: 1.698 local terms energy: -777.442697 where: bonds (distance) C4'-P energy: -161.841 bonds (distance) P-C4' energy: -161.180 flat angles C4'-P-C4' energy: -161.582 flat angles P-C4'-P energy: -96.375 tors. eta vs tors. theta energy: -196.464 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: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -2275.234808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.234808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.812010 (E_RNA) where: Base-Base interactions energy: -1537.281 where: short stacking energy: -691.328 Base-Backbone interact. energy: -1.660 local terms energy: -736.870966 where: bonds (distance) C4'-P energy: -143.536 bonds (distance) P-C4' energy: -148.342 flat angles C4'-P-C4' energy: -157.301 flat angles P-C4'-P energy: -106.762 tors. eta vs tors. theta energy: -180.929 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: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -2251.951424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.951424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.173767 (E_RNA) where: Base-Base interactions energy: -1514.497 where: short stacking energy: -690.300 Base-Backbone interact. energy: -5.963 local terms energy: -732.713894 where: bonds (distance) C4'-P energy: -155.334 bonds (distance) P-C4' energy: -122.180 flat angles C4'-P-C4' energy: -174.972 flat angles P-C4'-P energy: -94.387 tors. eta vs tors. theta energy: -185.841 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -2094.139270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.139270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.853413 (E_RNA) where: Base-Base interactions energy: -1440.321 where: short stacking energy: -632.457 Base-Backbone interact. energy: -0.002 local terms energy: -654.529696 where: bonds (distance) C4'-P energy: -131.299 bonds (distance) P-C4' energy: -132.398 flat angles C4'-P-C4' energy: -137.896 flat angles P-C4'-P energy: -88.537 tors. eta vs tors. theta energy: -164.400 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: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1814.651068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.651068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.517484 (E_RNA) where: Base-Base interactions energy: -1149.406 where: short stacking energy: -512.017 Base-Backbone interact. energy: 0.606 local terms energy: -666.717580 where: bonds (distance) C4'-P energy: -125.728 bonds (distance) P-C4' energy: -151.967 flat angles C4'-P-C4' energy: -163.615 flat angles P-C4'-P energy: -105.760 tors. eta vs tors. theta energy: -119.647 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: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1602.814597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.814597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.500406 (E_RNA) where: Base-Base interactions energy: -1057.555 where: short stacking energy: -461.618 Base-Backbone interact. energy: 6.554 local terms energy: -552.499808 where: bonds (distance) C4'-P energy: -111.944 bonds (distance) P-C4' energy: -149.694 flat angles C4'-P-C4' energy: -124.316 flat angles P-C4'-P energy: -63.848 tors. eta vs tors. theta energy: -102.698 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: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1347.043033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.043033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.234589 (E_RNA) where: Base-Base interactions energy: -867.537 where: short stacking energy: -407.268 Base-Backbone interact. energy: -3.553 local terms energy: -476.144398 where: bonds (distance) C4'-P energy: -112.589 bonds (distance) P-C4' energy: -130.376 flat angles C4'-P-C4' energy: -110.208 flat angles P-C4'-P energy: -61.380 tors. eta vs tors. theta energy: -61.591 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -2873.500386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2873.500386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2873.751762 (E_RNA) where: Base-Base interactions energy: -1995.550 where: short stacking energy: -903.453 Base-Backbone interact. energy: -2.214 local terms energy: -875.987776 where: bonds (distance) C4'-P energy: -169.410 bonds (distance) P-C4' energy: -164.975 flat angles C4'-P-C4' energy: -181.522 flat angles P-C4'-P energy: -120.356 tors. eta vs tors. theta energy: -239.725 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: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -2796.569266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.569266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.017589 (E_RNA) where: Base-Base interactions energy: -1912.954 where: short stacking energy: -847.188 Base-Backbone interact. energy: -2.218 local terms energy: -881.845142 where: bonds (distance) C4'-P energy: -158.443 bonds (distance) P-C4' energy: -160.968 flat angles C4'-P-C4' energy: -184.105 flat angles P-C4'-P energy: -138.786 tors. eta vs tors. theta energy: -239.542 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: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -2673.984801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.984801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.643573 (E_RNA) where: Base-Base interactions energy: -1872.216 where: short stacking energy: -808.782 Base-Backbone interact. energy: -3.367 local terms energy: -799.060306 where: bonds (distance) C4'-P energy: -127.700 bonds (distance) P-C4' energy: -159.674 flat angles C4'-P-C4' energy: -184.414 flat angles P-C4'-P energy: -119.263 tors. eta vs tors. theta energy: -208.009 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: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -2493.349967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.349967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.017763 (E_RNA) where: Base-Base interactions energy: -1703.988 where: short stacking energy: -749.979 Base-Backbone interact. energy: -2.919 local terms energy: -787.110919 where: bonds (distance) C4'-P energy: -156.591 bonds (distance) P-C4' energy: -145.754 flat angles C4'-P-C4' energy: -175.249 flat angles P-C4'-P energy: -115.787 tors. eta vs tors. theta energy: -193.729 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: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -2329.497844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.497844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.878105 (E_RNA) where: Base-Base interactions energy: -1542.894 where: short stacking energy: -757.286 Base-Backbone interact. energy: -1.571 local terms energy: -785.413491 where: bonds (distance) C4'-P energy: -156.764 bonds (distance) P-C4' energy: -157.667 flat angles C4'-P-C4' energy: -161.458 flat angles P-C4'-P energy: -110.278 tors. eta vs tors. theta energy: -199.247 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: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -2196.246937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.246937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.951546 (E_RNA) where: Base-Base interactions energy: -1457.584 where: short stacking energy: -667.548 Base-Backbone interact. energy: -1.011 local terms energy: -739.355863 where: bonds (distance) C4'-P energy: -149.038 bonds (distance) P-C4' energy: -150.377 flat angles C4'-P-C4' energy: -156.213 flat angles P-C4'-P energy: -107.766 tors. eta vs tors. theta energy: -175.962 Dist. restrs. and SS energy: 1.705 (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: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -2023.185562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.185562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.048729 (E_RNA) where: Base-Base interactions energy: -1356.429 where: short stacking energy: -598.988 Base-Backbone interact. energy: 0.178 local terms energy: -667.797799 where: bonds (distance) C4'-P energy: -129.632 bonds (distance) P-C4' energy: -149.602 flat angles C4'-P-C4' energy: -142.921 flat angles P-C4'-P energy: -103.016 tors. eta vs tors. theta energy: -142.626 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: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1846.633245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.633245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.874864 (E_RNA) where: Base-Base interactions energy: -1202.155 where: short stacking energy: -569.465 Base-Backbone interact. energy: -1.654 local terms energy: -644.066495 where: bonds (distance) C4'-P energy: -130.165 bonds (distance) P-C4' energy: -148.037 flat angles C4'-P-C4' energy: -153.083 flat angles P-C4'-P energy: -96.064 tors. eta vs tors. theta energy: -116.716 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: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1656.229452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.229452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.058554 (E_RNA) where: Base-Base interactions energy: -1097.086 where: short stacking energy: -502.837 Base-Backbone interact. energy: 1.611 local terms energy: -561.583730 where: bonds (distance) C4'-P energy: -101.906 bonds (distance) P-C4' energy: -152.824 flat angles C4'-P-C4' energy: -145.815 flat angles P-C4'-P energy: -81.581 tors. eta vs tors. theta energy: -79.456 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: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1279.344023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.344023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.009371 (E_RNA) where: Base-Base interactions energy: -781.982 where: short stacking energy: -334.379 Base-Backbone interact. energy: 4.648 local terms energy: -502.675525 where: bonds (distance) C4'-P energy: -121.034 bonds (distance) P-C4' energy: -148.751 flat angles C4'-P-C4' energy: -133.165 flat angles P-C4'-P energy: -75.079 tors. eta vs tors. theta energy: -24.647 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: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -2862.054495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2862.054495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2862.278218 (E_RNA) where: Base-Base interactions energy: -1942.062 where: short stacking energy: -872.426 Base-Backbone interact. energy: -3.248 local terms energy: -916.967923 where: bonds (distance) C4'-P energy: -178.977 bonds (distance) P-C4' energy: -173.161 flat angles C4'-P-C4' energy: -193.883 flat angles P-C4'-P energy: -120.009 tors. eta vs tors. theta energy: -250.939 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: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -2820.049708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2820.049708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.742652 (E_RNA) where: Base-Base interactions energy: -1927.232 where: short stacking energy: -860.495 Base-Backbone interact. energy: -2.987 local terms energy: -890.523648 where: bonds (distance) C4'-P energy: -170.610 bonds (distance) P-C4' energy: -167.558 flat angles C4'-P-C4' energy: -195.967 flat angles P-C4'-P energy: -117.581 tors. eta vs tors. theta energy: -238.807 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: 3, replica: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -2639.147806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.147806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.493582 (E_RNA) where: Base-Base interactions energy: -1824.013 where: short stacking energy: -777.292 Base-Backbone interact. energy: -2.043 local terms energy: -813.437961 where: bonds (distance) C4'-P energy: -158.495 bonds (distance) P-C4' energy: -157.025 flat angles C4'-P-C4' energy: -175.710 flat angles P-C4'-P energy: -118.429 tors. eta vs tors. theta energy: -203.779 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: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -2501.843573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.843573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.292357 (E_RNA) where: Base-Base interactions energy: -1720.669 where: short stacking energy: -758.608 Base-Backbone interact. energy: 0.246 local terms energy: -781.868989 where: bonds (distance) C4'-P energy: -133.807 bonds (distance) P-C4' energy: -161.175 flat angles C4'-P-C4' energy: -175.110 flat angles P-C4'-P energy: -114.824 tors. eta vs tors. theta energy: -196.954 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: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -2316.633545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.633545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.848889 (E_RNA) where: Base-Base interactions energy: -1605.777 where: short stacking energy: -722.194 Base-Backbone interact. energy: -1.828 local terms energy: -709.244105 where: bonds (distance) C4'-P energy: -116.411 bonds (distance) P-C4' energy: -132.926 flat angles C4'-P-C4' energy: -165.270 flat angles P-C4'-P energy: -98.370 tors. eta vs tors. theta energy: -196.267 Dist. restrs. and SS energy: 0.215 (S_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: 127 Temperature: 1.150000 Total energy: -2183.027639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.027639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.709845 (E_RNA) where: Base-Base interactions energy: -1456.446 where: short stacking energy: -671.663 Base-Backbone interact. energy: 0.262 local terms energy: -727.526489 where: bonds (distance) C4'-P energy: -140.110 bonds (distance) P-C4' energy: -147.753 flat angles C4'-P-C4' energy: -156.139 flat angles P-C4'-P energy: -106.943 tors. eta vs tors. theta energy: -176.581 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: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -2003.766414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.766414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.889593 (E_RNA) where: Base-Base interactions energy: -1334.922 where: short stacking energy: -578.446 Base-Backbone interact. energy: 0.486 local terms energy: -669.453806 where: bonds (distance) C4'-P energy: -139.220 bonds (distance) P-C4' energy: -144.631 flat angles C4'-P-C4' energy: -147.537 flat angles P-C4'-P energy: -92.326 tors. eta vs tors. theta energy: -145.740 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1767.321443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.321443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.072148 (E_RNA) where: Base-Base interactions energy: -1156.463 where: short stacking energy: -528.355 Base-Backbone interact. energy: 3.110 local terms energy: -614.719087 where: bonds (distance) C4'-P energy: -131.410 bonds (distance) P-C4' energy: -128.117 flat angles C4'-P-C4' energy: -142.340 flat angles P-C4'-P energy: -87.172 tors. eta vs tors. theta energy: -125.680 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: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -1628.899801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.899801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.495189 (E_RNA) where: Base-Base interactions energy: -1046.672 where: short stacking energy: -515.107 Base-Backbone interact. energy: 2.481 local terms energy: -585.304376 where: bonds (distance) C4'-P energy: -115.283 bonds (distance) P-C4' energy: -129.571 flat angles C4'-P-C4' energy: -145.237 flat angles P-C4'-P energy: -89.295 tors. eta vs tors. theta energy: -105.918 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: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -1340.584912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.584912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.156549 (E_RNA) where: Base-Base interactions energy: -801.004 where: short stacking energy: -381.407 Base-Backbone interact. energy: -2.030 local terms energy: -539.122291 where: bonds (distance) C4'-P energy: -135.491 bonds (distance) P-C4' energy: -131.572 flat angles C4'-P-C4' energy: -123.452 flat angles P-C4'-P energy: -91.900 tors. eta vs tors. theta energy: -56.708 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: 1, replica: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -2904.335769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2904.335769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.873147 (E_RNA) where: Base-Base interactions energy: -1992.951 where: short stacking energy: -917.739 Base-Backbone interact. energy: 1.620 local terms energy: -913.542945 where: bonds (distance) C4'-P energy: -164.705 bonds (distance) P-C4' energy: -183.533 flat angles C4'-P-C4' energy: -192.988 flat angles P-C4'-P energy: -120.888 tors. eta vs tors. theta energy: -251.428 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: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -2829.114849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2829.114849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.636670 (E_RNA) where: Base-Base interactions energy: -1950.718 where: short stacking energy: -849.277 Base-Backbone interact. energy: 1.415 local terms energy: -880.333774 where: bonds (distance) C4'-P energy: -159.152 bonds (distance) P-C4' energy: -163.419 flat angles C4'-P-C4' energy: -196.979 flat angles P-C4'-P energy: -124.853 tors. eta vs tors. theta energy: -235.930 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: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -2640.384635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2640.384635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.712552 (E_RNA) where: Base-Base interactions energy: -1847.408 where: short stacking energy: -828.145 Base-Backbone interact. energy: -5.185 local terms energy: -788.119786 where: bonds (distance) C4'-P energy: -141.045 bonds (distance) P-C4' energy: -140.467 flat angles C4'-P-C4' energy: -181.109 flat angles P-C4'-P energy: -112.730 tors. eta vs tors. theta energy: -212.768 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: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -2543.791261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.791261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.148374 (E_RNA) where: Base-Base interactions energy: -1765.385 where: short stacking energy: -716.476 Base-Backbone interact. energy: 3.301 local terms energy: -782.064346 where: bonds (distance) C4'-P energy: -150.841 bonds (distance) P-C4' energy: -144.216 flat angles C4'-P-C4' energy: -166.852 flat angles P-C4'-P energy: -120.930 tors. eta vs tors. theta energy: -199.225 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: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -2327.950048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.950048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.213476 (E_RNA) where: Base-Base interactions energy: -1588.319 where: short stacking energy: -741.764 Base-Backbone interact. energy: 1.309 local terms energy: -742.203710 where: bonds (distance) C4'-P energy: -125.796 bonds (distance) P-C4' energy: -159.079 flat angles C4'-P-C4' energy: -161.313 flat angles P-C4'-P energy: -102.206 tors. eta vs tors. theta energy: -193.809 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -2143.573069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.573069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.863567 (E_RNA) where: Base-Base interactions energy: -1442.978 where: short stacking energy: -648.688 Base-Backbone interact. energy: -1.394 local terms energy: -699.491657 where: bonds (distance) C4'-P energy: -128.248 bonds (distance) P-C4' energy: -166.807 flat angles C4'-P-C4' energy: -143.482 flat angles P-C4'-P energy: -102.113 tors. eta vs tors. theta energy: -158.843 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: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -2013.014306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.014306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.210776 (E_RNA) where: Base-Base interactions energy: -1321.380 where: short stacking energy: -620.634 Base-Backbone interact. energy: -0.732 local terms energy: -691.098656 where: bonds (distance) C4'-P energy: -153.523 bonds (distance) P-C4' energy: -141.218 flat angles C4'-P-C4' energy: -144.485 flat angles P-C4'-P energy: -93.407 tors. eta vs tors. theta energy: -158.466 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: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1833.675007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.675007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.735823 (E_RNA) where: Base-Base interactions energy: -1169.703 where: short stacking energy: -570.532 Base-Backbone interact. energy: -2.700 local terms energy: -662.331961 where: bonds (distance) C4'-P energy: -132.117 bonds (distance) P-C4' energy: -154.012 flat angles C4'-P-C4' energy: -134.091 flat angles P-C4'-P energy: -95.096 tors. eta vs tors. theta energy: -147.017 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: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1608.340802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.340802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.353062 (E_RNA) where: Base-Base interactions energy: -1026.122 where: short stacking energy: -452.870 Base-Backbone interact. energy: -0.261 local terms energy: -582.970528 where: bonds (distance) C4'-P energy: -127.993 bonds (distance) P-C4' energy: -137.772 flat angles C4'-P-C4' energy: -127.915 flat angles P-C4'-P energy: -85.968 tors. eta vs tors. theta energy: -103.322 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: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1318.675411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.675411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.074576 (E_RNA) where: Base-Base interactions energy: -853.792 where: short stacking energy: -394.259 Base-Backbone interact. energy: 0.502 local terms energy: -465.784826 where: bonds (distance) C4'-P energy: -128.187 bonds (distance) P-C4' energy: -126.409 flat angles C4'-P-C4' energy: -120.269 flat angles P-C4'-P energy: -59.810 tors. eta vs tors. theta energy: -31.111 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: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -2892.236972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2892.236972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2892.451220 (E_RNA) where: Base-Base interactions energy: -1984.305 where: short stacking energy: -877.675 Base-Backbone interact. energy: -2.595 local terms energy: -905.550825 where: bonds (distance) C4'-P energy: -173.989 bonds (distance) P-C4' energy: -146.067 flat angles C4'-P-C4' energy: -195.239 flat angles P-C4'-P energy: -135.020 tors. eta vs tors. theta energy: -255.236 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: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -2845.761133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2845.761133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2846.340743 (E_RNA) where: Base-Base interactions energy: -1988.497 where: short stacking energy: -869.568 Base-Backbone interact. energy: -1.749 local terms energy: -856.094442 where: bonds (distance) C4'-P energy: -146.964 bonds (distance) P-C4' energy: -160.057 flat angles C4'-P-C4' energy: -186.877 flat angles P-C4'-P energy: -130.274 tors. eta vs tors. theta energy: -231.922 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: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -2701.151715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.151715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.550425 (E_RNA) where: Base-Base interactions energy: -1853.014 where: short stacking energy: -824.871 Base-Backbone interact. energy: -3.175 local terms energy: -845.362144 where: bonds (distance) C4'-P energy: -154.537 bonds (distance) P-C4' energy: -161.482 flat angles C4'-P-C4' energy: -169.623 flat angles P-C4'-P energy: -126.961 tors. eta vs tors. theta energy: -232.759 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: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -2504.195850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.195850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.887551 (E_RNA) where: Base-Base interactions energy: -1713.643 where: short stacking energy: -730.654 Base-Backbone interact. energy: -0.189 local terms energy: -791.055511 where: bonds (distance) C4'-P energy: -131.540 bonds (distance) P-C4' energy: -168.586 flat angles C4'-P-C4' energy: -173.032 flat angles P-C4'-P energy: -118.385 tors. eta vs tors. theta energy: -199.513 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: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -2303.751244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.751244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.468943 (E_RNA) where: Base-Base interactions energy: -1536.894 where: short stacking energy: -704.723 Base-Backbone interact. energy: 1.032 local terms energy: -768.607030 where: bonds (distance) C4'-P energy: -158.960 bonds (distance) P-C4' energy: -145.398 flat angles C4'-P-C4' energy: -173.255 flat angles P-C4'-P energy: -100.791 tors. eta vs tors. theta energy: -190.204 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: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -2164.042195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.042195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.572016 (E_RNA) where: Base-Base interactions energy: -1472.205 where: short stacking energy: -643.369 Base-Backbone interact. energy: -0.959 local terms energy: -691.408660 where: bonds (distance) C4'-P energy: -154.096 bonds (distance) P-C4' energy: -144.471 flat angles C4'-P-C4' energy: -158.440 flat angles P-C4'-P energy: -94.576 tors. eta vs tors. theta energy: -139.825 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: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -2001.796078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.796078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.225827 (E_RNA) where: Base-Base interactions energy: -1306.031 where: short stacking energy: -588.149 Base-Backbone interact. energy: 0.802 local terms energy: -696.997260 where: bonds (distance) C4'-P energy: -135.400 bonds (distance) P-C4' energy: -152.510 flat angles C4'-P-C4' energy: -159.459 flat angles P-C4'-P energy: -104.869 tors. eta vs tors. theta energy: -144.760 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: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1915.535477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.535477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.619416 (E_RNA) where: Base-Base interactions energy: -1308.164 where: short stacking energy: -591.096 Base-Backbone interact. energy: 1.402 local terms energy: -609.857626 where: bonds (distance) C4'-P energy: -129.045 bonds (distance) P-C4' energy: -126.825 flat angles C4'-P-C4' energy: -146.728 flat angles P-C4'-P energy: -88.929 tors. eta vs tors. theta energy: -118.330 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: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1546.485196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.485196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.143273 (E_RNA) where: Base-Base interactions energy: -987.797 where: short stacking energy: -448.228 Base-Backbone interact. energy: 0.074 local terms energy: -559.420493 where: bonds (distance) C4'-P energy: -130.198 bonds (distance) P-C4' energy: -124.002 flat angles C4'-P-C4' energy: -143.490 flat angles P-C4'-P energy: -72.139 tors. eta vs tors. theta energy: -89.593 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: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1219.380291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.380291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.634740 (E_RNA) where: Base-Base interactions energy: -732.342 where: short stacking energy: -333.917 Base-Backbone interact. energy: 0.620 local terms energy: -487.913451 where: bonds (distance) C4'-P energy: -120.425 bonds (distance) P-C4' energy: -130.189 flat angles C4'-P-C4' energy: -117.004 flat angles P-C4'-P energy: -81.906 tors. eta vs tors. theta energy: -38.389 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: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -2868.247379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2868.247379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2868.347917 (E_RNA) where: Base-Base interactions energy: -2002.236 where: short stacking energy: -891.171 Base-Backbone interact. energy: -4.686 local terms energy: -861.425846 where: bonds (distance) C4'-P energy: -137.724 bonds (distance) P-C4' energy: -159.739 flat angles C4'-P-C4' energy: -186.621 flat angles P-C4'-P energy: -133.750 tors. eta vs tors. theta energy: -243.592 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: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -2867.489201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2867.489201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2867.889248 (E_RNA) where: Base-Base interactions energy: -1982.555 where: short stacking energy: -853.839 Base-Backbone interact. energy: 3.220 local terms energy: -888.554114 where: bonds (distance) C4'-P energy: -166.345 bonds (distance) P-C4' energy: -165.247 flat angles C4'-P-C4' energy: -182.476 flat angles P-C4'-P energy: -136.316 tors. eta vs tors. theta energy: -238.169 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: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -2670.427392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.427392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.681552 (E_RNA) where: Base-Base interactions energy: -1867.511 where: short stacking energy: -815.414 Base-Backbone interact. energy: -2.170 local terms energy: -801.000573 where: bonds (distance) C4'-P energy: -143.391 bonds (distance) P-C4' energy: -166.680 flat angles C4'-P-C4' energy: -163.230 flat angles P-C4'-P energy: -116.091 tors. eta vs tors. theta energy: -211.609 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: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -2493.258505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.258505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.135904 (E_RNA) where: Base-Base interactions energy: -1718.640 where: short stacking energy: -745.336 Base-Backbone interact. energy: 6.169 local terms energy: -781.664692 where: bonds (distance) C4'-P energy: -150.427 bonds (distance) P-C4' energy: -165.231 flat angles C4'-P-C4' energy: -172.745 flat angles P-C4'-P energy: -102.387 tors. eta vs tors. theta energy: -190.875 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: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -2253.257269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.257269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.668484 (E_RNA) where: Base-Base interactions energy: -1522.607 where: short stacking energy: -666.905 Base-Backbone interact. energy: -2.775 local terms energy: -728.286334 where: bonds (distance) C4'-P energy: -141.756 bonds (distance) P-C4' energy: -158.942 flat angles C4'-P-C4' energy: -152.128 flat angles P-C4'-P energy: -99.866 tors. eta vs tors. theta energy: -175.594 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: 6, replica: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -2297.010061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.010061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.498195 (E_RNA) where: Base-Base interactions energy: -1546.739 where: short stacking energy: -715.234 Base-Backbone interact. energy: -4.612 local terms energy: -748.146989 where: bonds (distance) C4'-P energy: -142.542 bonds (distance) P-C4' energy: -153.725 flat angles C4'-P-C4' energy: -156.220 flat angles P-C4'-P energy: -108.780 tors. eta vs tors. theta energy: -186.881 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -2051.240121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.240121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.263179 (E_RNA) where: Base-Base interactions energy: -1390.054 where: short stacking energy: -579.870 Base-Backbone interact. energy: -0.614 local terms energy: -660.595281 where: bonds (distance) C4'-P energy: -147.576 bonds (distance) P-C4' energy: -136.910 flat angles C4'-P-C4' energy: -153.494 flat angles P-C4'-P energy: -85.762 tors. eta vs tors. theta energy: -136.853 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1982.154588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.154588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.137690 (E_RNA) where: Base-Base interactions energy: -1298.632 where: short stacking energy: -608.470 Base-Backbone interact. energy: -1.464 local terms energy: -683.041069 where: bonds (distance) C4'-P energy: -124.409 bonds (distance) P-C4' energy: -157.302 flat angles C4'-P-C4' energy: -160.478 flat angles P-C4'-P energy: -103.579 tors. eta vs tors. theta energy: -137.272 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -1590.119824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.119824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.505379 (E_RNA) where: Base-Base interactions energy: -1043.264 where: short stacking energy: -468.559 Base-Backbone interact. energy: -0.529 local terms energy: -546.711825 where: bonds (distance) C4'-P energy: -127.811 bonds (distance) P-C4' energy: -132.103 flat angles C4'-P-C4' energy: -127.586 flat angles P-C4'-P energy: -76.514 tors. eta vs tors. theta energy: -82.697 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: 10, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1274.897340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.897340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.555865 (E_RNA) where: Base-Base interactions energy: -756.274 where: short stacking energy: -355.158 Base-Backbone interact. energy: 3.301 local terms energy: -522.582210 where: bonds (distance) C4'-P energy: -145.681 bonds (distance) P-C4' energy: -138.755 flat angles C4'-P-C4' energy: -114.235 flat angles P-C4'-P energy: -90.591 tors. eta vs tors. theta energy: -33.320 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: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -2893.900514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2893.900514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2894.189054 (E_RNA) where: Base-Base interactions energy: -1985.009 where: short stacking energy: -910.704 Base-Backbone interact. energy: -5.162 local terms energy: -904.017257 where: bonds (distance) C4'-P energy: -167.094 bonds (distance) P-C4' energy: -172.998 flat angles C4'-P-C4' energy: -200.706 flat angles P-C4'-P energy: -120.015 tors. eta vs tors. theta energy: -243.206 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: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -2847.353670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2847.353670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2847.506991 (E_RNA) where: Base-Base interactions energy: -1991.907 where: short stacking energy: -876.096 Base-Backbone interact. energy: 0.904 local terms energy: -856.504473 where: bonds (distance) C4'-P energy: -153.760 bonds (distance) P-C4' energy: -144.680 flat angles C4'-P-C4' energy: -187.900 flat angles P-C4'-P energy: -122.850 tors. eta vs tors. theta energy: -247.315 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: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -2669.556029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.556029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.055201 (E_RNA) where: Base-Base interactions energy: -1863.144 where: short stacking energy: -807.648 Base-Backbone interact. energy: 0.641 local terms energy: -807.552786 where: bonds (distance) C4'-P energy: -159.199 bonds (distance) P-C4' energy: -170.240 flat angles C4'-P-C4' energy: -167.065 flat angles P-C4'-P energy: -100.874 tors. eta vs tors. theta energy: -210.175 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: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -2503.359114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.359114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.740565 (E_RNA) where: Base-Base interactions energy: -1735.533 where: short stacking energy: -770.537 Base-Backbone interact. energy: -2.752 local terms energy: -765.455082 where: bonds (distance) C4'-P energy: -141.475 bonds (distance) P-C4' energy: -153.950 flat angles C4'-P-C4' energy: -156.615 flat angles P-C4'-P energy: -116.274 tors. eta vs tors. theta energy: -197.141 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: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -2367.561936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.561936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.086388 (E_RNA) where: Base-Base interactions energy: -1595.337 where: short stacking energy: -721.362 Base-Backbone interact. energy: -2.773 local terms energy: -769.975957 where: bonds (distance) C4'-P energy: -151.886 bonds (distance) P-C4' energy: -143.751 flat angles C4'-P-C4' energy: -162.305 flat angles P-C4'-P energy: -115.876 tors. eta vs tors. theta energy: -196.157 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: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -2196.499370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.499370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.490962 (E_RNA) where: Base-Base interactions energy: -1487.187 where: short stacking energy: -672.981 Base-Backbone interact. energy: 2.339 local terms energy: -712.643202 where: bonds (distance) C4'-P energy: -142.209 bonds (distance) P-C4' energy: -139.816 flat angles C4'-P-C4' energy: -159.709 flat angles P-C4'-P energy: -109.944 tors. eta vs tors. theta energy: -160.965 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: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -2089.505456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.505456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.989888 (E_RNA) where: Base-Base interactions energy: -1394.129 where: short stacking energy: -620.367 Base-Backbone interact. energy: -3.377 local terms energy: -692.484383 where: bonds (distance) C4'-P energy: -145.690 bonds (distance) P-C4' energy: -141.961 flat angles C4'-P-C4' energy: -138.096 flat angles P-C4'-P energy: -112.102 tors. eta vs tors. theta energy: -154.635 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: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1777.129733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.129733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.398269 (E_RNA) where: Base-Base interactions energy: -1134.863 where: short stacking energy: -521.171 Base-Backbone interact. energy: 6.819 local terms energy: -649.354265 where: bonds (distance) C4'-P energy: -131.148 bonds (distance) P-C4' energy: -138.642 flat angles C4'-P-C4' energy: -165.251 flat angles P-C4'-P energy: -88.587 tors. eta vs tors. theta energy: -125.726 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: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -1552.362501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.362501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.461862 (E_RNA) where: Base-Base interactions energy: -1015.731 where: short stacking energy: -483.043 Base-Backbone interact. energy: -2.045 local terms energy: -535.685694 where: bonds (distance) C4'-P energy: -114.412 bonds (distance) P-C4' energy: -126.312 flat angles C4'-P-C4' energy: -125.116 flat angles P-C4'-P energy: -84.616 tors. eta vs tors. theta energy: -85.230 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: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -1269.269412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.269412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.093856 (E_RNA) where: Base-Base interactions energy: -768.185 where: short stacking energy: -375.432 Base-Backbone interact. energy: -0.345 local terms energy: -501.563196 where: bonds (distance) C4'-P energy: -118.083 bonds (distance) P-C4' energy: -139.473 flat angles C4'-P-C4' energy: -134.388 flat angles P-C4'-P energy: -63.554 tors. eta vs tors. theta energy: -46.065 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: 9 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -2870.261813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2870.261813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.979770 (E_RNA) where: Base-Base interactions energy: -1973.944 where: short stacking energy: -908.270 Base-Backbone interact. energy: 0.497 local terms energy: -897.532613 where: bonds (distance) C4'-P energy: -152.889 bonds (distance) P-C4' energy: -173.111 flat angles C4'-P-C4' energy: -185.447 flat angles P-C4'-P energy: -131.176 tors. eta vs tors. theta energy: -254.910 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: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -2833.596835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2833.596835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2833.710873 (E_RNA) where: Base-Base interactions energy: -1973.342 where: short stacking energy: -869.100 Base-Backbone interact. energy: -1.781 local terms energy: -858.587690 where: bonds (distance) C4'-P energy: -161.974 bonds (distance) P-C4' energy: -151.018 flat angles C4'-P-C4' energy: -208.764 flat angles P-C4'-P energy: -101.081 tors. eta vs tors. theta energy: -235.751 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: 132 Temperature: 1.000000 Total energy: -2636.339467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.339467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.544393 (E_RNA) where: Base-Base interactions energy: -1835.248 where: short stacking energy: -788.925 Base-Backbone interact. energy: -2.821 local terms energy: -798.475356 where: bonds (distance) C4'-P energy: -157.054 bonds (distance) P-C4' energy: -150.615 flat angles C4'-P-C4' energy: -166.403 flat angles P-C4'-P energy: -109.352 tors. eta vs tors. theta energy: -215.052 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: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -2456.260673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.260673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.136861 (E_RNA) where: Base-Base interactions energy: -1671.472 where: short stacking energy: -713.357 Base-Backbone interact. energy: 1.064 local terms energy: -786.728898 where: bonds (distance) C4'-P energy: -143.657 bonds (distance) P-C4' energy: -157.496 flat angles C4'-P-C4' energy: -175.628 flat angles P-C4'-P energy: -122.438 tors. eta vs tors. theta energy: -187.509 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: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -2333.429146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.429146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.921291 (E_RNA) where: Base-Base interactions energy: -1571.514 where: short stacking energy: -726.992 Base-Backbone interact. energy: 0.030 local terms energy: -762.436920 where: bonds (distance) C4'-P energy: -140.502 bonds (distance) P-C4' energy: -165.998 flat angles C4'-P-C4' energy: -157.692 flat angles P-C4'-P energy: -103.282 tors. eta vs tors. theta energy: -194.963 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: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -2148.138771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.138771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.129968 (E_RNA) where: Base-Base interactions energy: -1437.414 where: short stacking energy: -642.164 Base-Backbone interact. energy: -0.942 local terms energy: -710.773218 where: bonds (distance) C4'-P energy: -138.627 bonds (distance) P-C4' energy: -142.415 flat angles C4'-P-C4' energy: -166.788 flat angles P-C4'-P energy: -101.243 tors. eta vs tors. theta energy: -161.701 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: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -2109.886144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.886144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.813921 (E_RNA) where: Base-Base interactions energy: -1440.497 where: short stacking energy: -628.633 Base-Backbone interact. energy: -3.785 local terms energy: -666.532536 where: bonds (distance) C4'-P energy: -127.978 bonds (distance) P-C4' energy: -126.925 flat angles C4'-P-C4' energy: -162.021 flat angles P-C4'-P energy: -99.473 tors. eta vs tors. theta energy: -150.136 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: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1849.189341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.189341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.381402 (E_RNA) where: Base-Base interactions energy: -1205.541 where: short stacking energy: -557.592 Base-Backbone interact. energy: -3.533 local terms energy: -640.307469 where: bonds (distance) C4'-P energy: -133.690 bonds (distance) P-C4' energy: -159.271 flat angles C4'-P-C4' energy: -131.639 flat angles P-C4'-P energy: -79.795 tors. eta vs tors. theta energy: -135.912 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -1508.880546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.880546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.612265 (E_RNA) where: Base-Base interactions energy: -945.947 where: short stacking energy: -435.160 Base-Backbone interact. energy: -0.516 local terms energy: -563.149295 where: bonds (distance) C4'-P energy: -124.102 bonds (distance) P-C4' energy: -129.432 flat angles C4'-P-C4' energy: -143.739 flat angles P-C4'-P energy: -85.497 tors. eta vs tors. theta energy: -80.380 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: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -1299.114841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.114841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.515850 (E_RNA) where: Base-Base interactions energy: -753.256 where: short stacking energy: -371.703 Base-Backbone interact. energy: 5.684 local terms energy: -552.943760 where: bonds (distance) C4'-P energy: -146.930 bonds (distance) P-C4' energy: -142.416 flat angles C4'-P-C4' energy: -137.077 flat angles P-C4'-P energy: -85.435 tors. eta vs tors. theta energy: -41.086 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -2865.250786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2865.250786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2865.588715 (E_RNA) where: Base-Base interactions energy: -1962.362 where: short stacking energy: -913.014 Base-Backbone interact. energy: -6.182 local terms energy: -897.044529 where: bonds (distance) C4'-P energy: -152.637 bonds (distance) P-C4' energy: -176.688 flat angles C4'-P-C4' energy: -191.245 flat angles P-C4'-P energy: -125.563 tors. eta vs tors. theta energy: -250.911 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: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -2854.403768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2854.403768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2855.337493 (E_RNA) where: Base-Base interactions energy: -1956.122 where: short stacking energy: -886.043 Base-Backbone interact. energy: -1.796 local terms energy: -897.418712 where: bonds (distance) C4'-P energy: -173.732 bonds (distance) P-C4' energy: -156.502 flat angles C4'-P-C4' energy: -188.876 flat angles P-C4'-P energy: -132.657 tors. eta vs tors. theta energy: -245.651 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: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -2643.440453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.440453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.875953 (E_RNA) where: Base-Base interactions energy: -1826.258 where: short stacking energy: -840.490 Base-Backbone interact. energy: -3.357 local terms energy: -814.260688 where: bonds (distance) C4'-P energy: -151.161 bonds (distance) P-C4' energy: -150.518 flat angles C4'-P-C4' energy: -181.716 flat angles P-C4'-P energy: -118.662 tors. eta vs tors. theta energy: -212.204 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: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -2468.568551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.568551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.185414 (E_RNA) where: Base-Base interactions energy: -1682.975 where: short stacking energy: -719.713 Base-Backbone interact. energy: -2.168 local terms energy: -784.041741 where: bonds (distance) C4'-P energy: -161.393 bonds (distance) P-C4' energy: -156.170 flat angles C4'-P-C4' energy: -163.957 flat angles P-C4'-P energy: -116.425 tors. eta vs tors. theta energy: -186.097 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: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -2353.040691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.040691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.691923 (E_RNA) where: Base-Base interactions energy: -1611.660 where: short stacking energy: -747.798 Base-Backbone interact. energy: 4.057 local terms energy: -746.088224 where: bonds (distance) C4'-P energy: -154.791 bonds (distance) P-C4' energy: -135.887 flat angles C4'-P-C4' energy: -171.108 flat angles P-C4'-P energy: -80.383 tors. eta vs tors. theta energy: -203.920 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: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -2177.934864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.934864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.425263 (E_RNA) where: Base-Base interactions energy: -1442.185 where: short stacking energy: -635.631 Base-Backbone interact. energy: -2.657 local terms energy: -733.583109 where: bonds (distance) C4'-P energy: -140.023 bonds (distance) P-C4' energy: -162.820 flat angles C4'-P-C4' energy: -153.919 flat angles P-C4'-P energy: -105.685 tors. eta vs tors. theta energy: -171.136 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: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -2091.538515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.538515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.202278 (E_RNA) where: Base-Base interactions energy: -1391.222 where: short stacking energy: -598.831 Base-Backbone interact. energy: -3.352 local terms energy: -698.628459 where: bonds (distance) C4'-P energy: -150.911 bonds (distance) P-C4' energy: -144.153 flat angles C4'-P-C4' energy: -155.939 flat angles P-C4'-P energy: -101.954 tors. eta vs tors. theta energy: -145.671 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1962.454167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.454167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.541718 (E_RNA) where: Base-Base interactions energy: -1301.353 where: short stacking energy: -595.831 Base-Backbone interact. energy: -2.524 local terms energy: -659.664978 where: bonds (distance) C4'-P energy: -128.155 bonds (distance) P-C4' energy: -138.098 flat angles C4'-P-C4' energy: -152.084 flat angles P-C4'-P energy: -96.133 tors. eta vs tors. theta energy: -145.195 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: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1554.507098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.507098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.843533 (E_RNA) where: Base-Base interactions energy: -1020.505 where: short stacking energy: -466.965 Base-Backbone interact. energy: -0.345 local terms energy: -534.993220 where: bonds (distance) C4'-P energy: -125.947 bonds (distance) P-C4' energy: -136.657 flat angles C4'-P-C4' energy: -132.083 flat angles P-C4'-P energy: -72.084 tors. eta vs tors. theta energy: -68.222 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1290.088273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.088273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.720480 (E_RNA) where: Base-Base interactions energy: -782.657 where: short stacking energy: -382.002 Base-Backbone interact. energy: 7.602 local terms energy: -515.664945 where: bonds (distance) C4'-P energy: -130.958 bonds (distance) P-C4' energy: -127.353 flat angles C4'-P-C4' energy: -122.917 flat angles P-C4'-P energy: -92.433 tors. eta vs tors. theta energy: -42.004 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: 1, replica: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -2870.661899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2870.661899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2871.001191 (E_RNA) where: Base-Base interactions energy: -1957.838 where: short stacking energy: -891.270 Base-Backbone interact. energy: -5.203 local terms energy: -907.960913 where: bonds (distance) C4'-P energy: -166.286 bonds (distance) P-C4' energy: -172.963 flat angles C4'-P-C4' energy: -199.067 flat angles P-C4'-P energy: -125.333 tors. eta vs tors. theta energy: -244.312 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: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -2842.563002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2842.563002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2843.030031 (E_RNA) where: Base-Base interactions energy: -1972.533 where: short stacking energy: -862.396 Base-Backbone interact. energy: -3.938 local terms energy: -866.558479 where: bonds (distance) C4'-P energy: -152.668 bonds (distance) P-C4' energy: -158.852 flat angles C4'-P-C4' energy: -194.019 flat angles P-C4'-P energy: -122.674 tors. eta vs tors. theta energy: -238.345 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: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -2657.214458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.214458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.733038 (E_RNA) where: Base-Base interactions energy: -1811.073 where: short stacking energy: -796.295 Base-Backbone interact. energy: -2.170 local terms energy: -844.489851 where: bonds (distance) C4'-P energy: -165.901 bonds (distance) P-C4' energy: -171.021 flat angles C4'-P-C4' energy: -176.723 flat angles P-C4'-P energy: -109.207 tors. eta vs tors. theta energy: -221.638 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: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -2496.331518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.331518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.541504 (E_RNA) where: Base-Base interactions energy: -1736.583 where: short stacking energy: -719.604 Base-Backbone interact. energy: -1.280 local terms energy: -758.678288 where: bonds (distance) C4'-P energy: -148.801 bonds (distance) P-C4' energy: -162.971 flat angles C4'-P-C4' energy: -184.068 flat angles P-C4'-P energy: -98.063 tors. eta vs tors. theta energy: -164.775 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: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -2320.948001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.948001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.356946 (E_RNA) where: Base-Base interactions energy: -1564.376 where: short stacking energy: -711.758 Base-Backbone interact. energy: 1.796 local terms energy: -758.776878 where: bonds (distance) C4'-P energy: -146.065 bonds (distance) P-C4' energy: -141.608 flat angles C4'-P-C4' energy: -175.163 flat angles P-C4'-P energy: -106.829 tors. eta vs tors. theta energy: -189.113 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -2332.370690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.370690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.180440 (E_RNA) where: Base-Base interactions energy: -1561.116 where: short stacking energy: -681.754 Base-Backbone interact. energy: -0.039 local terms energy: -772.025336 where: bonds (distance) C4'-P energy: -151.753 bonds (distance) P-C4' energy: -160.695 flat angles C4'-P-C4' energy: -158.601 flat angles P-C4'-P energy: -107.231 tors. eta vs tors. theta energy: -193.746 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: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -2044.981491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.981491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.735345 (E_RNA) where: Base-Base interactions energy: -1380.872 where: short stacking energy: -621.032 Base-Backbone interact. energy: -0.156 local terms energy: -664.707323 where: bonds (distance) C4'-P energy: -147.491 bonds (distance) P-C4' energy: -124.431 flat angles C4'-P-C4' energy: -155.872 flat angles P-C4'-P energy: -86.687 tors. eta vs tors. theta energy: -150.226 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: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -1987.035915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.035915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.713893 (E_RNA) where: Base-Base interactions energy: -1330.606 where: short stacking energy: -619.201 Base-Backbone interact. energy: -2.442 local terms energy: -654.665875 where: bonds (distance) C4'-P energy: -145.324 bonds (distance) P-C4' energy: -131.350 flat angles C4'-P-C4' energy: -144.903 flat angles P-C4'-P energy: -78.271 tors. eta vs tors. theta energy: -154.818 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: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1572.349124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.349124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.324914 (E_RNA) where: Base-Base interactions energy: -979.351 where: short stacking energy: -484.166 Base-Backbone interact. energy: 2.236 local terms energy: -596.210091 where: bonds (distance) C4'-P energy: -134.856 bonds (distance) P-C4' energy: -137.549 flat angles C4'-P-C4' energy: -126.945 flat angles P-C4'-P energy: -93.659 tors. eta vs tors. theta energy: -103.201 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: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -1263.514767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.514767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.048233 (E_RNA) where: Base-Base interactions energy: -742.349 where: short stacking energy: -374.217 Base-Backbone interact. energy: 4.076 local terms energy: -526.775173 where: bonds (distance) C4'-P energy: -137.058 bonds (distance) P-C4' energy: -149.003 flat angles C4'-P-C4' energy: -125.856 flat angles P-C4'-P energy: -63.942 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -2896.434559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2896.434559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2896.977716 (E_RNA) where: Base-Base interactions energy: -1987.131 where: short stacking energy: -882.858 Base-Backbone interact. energy: -4.993 local terms energy: -904.853174 where: bonds (distance) C4'-P energy: -170.339 bonds (distance) P-C4' energy: -175.165 flat angles C4'-P-C4' energy: -185.675 flat angles P-C4'-P energy: -133.048 tors. eta vs tors. theta energy: -240.627 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: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -2871.277509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2871.277509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2872.032471 (E_RNA) where: Base-Base interactions energy: -1973.315 where: short stacking energy: -871.592 Base-Backbone interact. energy: -4.278 local terms energy: -894.439188 where: bonds (distance) C4'-P energy: -165.116 bonds (distance) P-C4' energy: -176.470 flat angles C4'-P-C4' energy: -193.046 flat angles P-C4'-P energy: -115.257 tors. eta vs tors. theta energy: -244.550 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: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -2660.569896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.569896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.103118 (E_RNA) where: Base-Base interactions energy: -1871.180 where: short stacking energy: -818.735 Base-Backbone interact. energy: -5.686 local terms energy: -784.237394 where: bonds (distance) C4'-P energy: -124.290 bonds (distance) P-C4' energy: -164.731 flat angles C4'-P-C4' energy: -168.254 flat angles P-C4'-P energy: -119.121 tors. eta vs tors. theta energy: -207.842 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: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -2531.532168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.532168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.864963 (E_RNA) where: Base-Base interactions energy: -1741.942 where: short stacking energy: -736.529 Base-Backbone interact. energy: 3.714 local terms energy: -793.637532 where: bonds (distance) C4'-P energy: -159.190 bonds (distance) P-C4' energy: -142.596 flat angles C4'-P-C4' energy: -188.898 flat angles P-C4'-P energy: -118.804 tors. eta vs tors. theta energy: -184.150 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: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -2300.836659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.836659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.652155 (E_RNA) where: Base-Base interactions energy: -1545.229 where: short stacking energy: -727.228 Base-Backbone interact. energy: -3.111 local terms energy: -753.312551 where: bonds (distance) C4'-P energy: -152.270 bonds (distance) P-C4' energy: -126.728 flat angles C4'-P-C4' energy: -171.810 flat angles P-C4'-P energy: -104.842 tors. eta vs tors. theta energy: -197.663 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: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -2288.320986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.320986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.629606 (E_RNA) where: Base-Base interactions energy: -1574.596 where: short stacking energy: -718.855 Base-Backbone interact. energy: -2.128 local terms energy: -712.905350 where: bonds (distance) C4'-P energy: -137.350 bonds (distance) P-C4' energy: -129.532 flat angles C4'-P-C4' energy: -163.905 flat angles P-C4'-P energy: -106.104 tors. eta vs tors. theta energy: -176.014 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: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -2052.947352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.947352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.068044 (E_RNA) where: Base-Base interactions energy: -1408.792 where: short stacking energy: -597.815 Base-Backbone interact. energy: -4.902 local terms energy: -640.373669 where: bonds (distance) C4'-P energy: -129.435 bonds (distance) P-C4' energy: -140.723 flat angles C4'-P-C4' energy: -154.360 flat angles P-C4'-P energy: -88.706 tors. eta vs tors. theta energy: -127.149 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: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1938.910221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.910221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.281309 (E_RNA) where: Base-Base interactions energy: -1300.063 where: short stacking energy: -554.264 Base-Backbone interact. energy: -1.835 local terms energy: -637.383206 where: bonds (distance) C4'-P energy: -136.629 bonds (distance) P-C4' energy: -136.187 flat angles C4'-P-C4' energy: -151.991 flat angles P-C4'-P energy: -83.035 tors. eta vs tors. theta energy: -129.541 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: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -1652.983427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.983427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.967764 (E_RNA) where: Base-Base interactions energy: -1038.737 where: short stacking energy: -481.563 Base-Backbone interact. energy: 0.652 local terms energy: -615.882016 where: bonds (distance) C4'-P energy: -127.851 bonds (distance) P-C4' energy: -155.571 flat angles C4'-P-C4' energy: -147.613 flat angles P-C4'-P energy: -101.940 tors. eta vs tors. theta energy: -82.906 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: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -1296.021741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.021741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.269008 (E_RNA) where: Base-Base interactions energy: -818.413 where: short stacking energy: -377.733 Base-Backbone interact. energy: 11.157 local terms energy: -490.013255 where: bonds (distance) C4'-P energy: -130.912 bonds (distance) P-C4' energy: -117.328 flat angles C4'-P-C4' energy: -121.205 flat angles P-C4'-P energy: -84.789 tors. eta vs tors. theta energy: -35.779 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: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -2853.469402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2853.469402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.087338 (E_RNA) where: Base-Base interactions energy: -1981.153 where: short stacking energy: -859.763 Base-Backbone interact. energy: -1.387 local terms energy: -871.546959 where: bonds (distance) C4'-P energy: -164.095 bonds (distance) P-C4' energy: -162.125 flat angles C4'-P-C4' energy: -182.239 flat angles P-C4'-P energy: -131.940 tors. eta vs tors. theta energy: -231.147 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: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -2855.779226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2855.779226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2856.533600 (E_RNA) where: Base-Base interactions energy: -1953.402 where: short stacking energy: -871.179 Base-Backbone interact. energy: -6.367 local terms energy: -896.764780 where: bonds (distance) C4'-P energy: -157.577 bonds (distance) P-C4' energy: -174.247 flat angles C4'-P-C4' energy: -181.969 flat angles P-C4'-P energy: -135.965 tors. eta vs tors. theta energy: -247.007 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: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -2643.935793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.935793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.289023 (E_RNA) where: Base-Base interactions energy: -1835.417 where: short stacking energy: -780.623 Base-Backbone interact. energy: -2.497 local terms energy: -806.375211 where: bonds (distance) C4'-P energy: -146.605 bonds (distance) P-C4' energy: -153.821 flat angles C4'-P-C4' energy: -176.850 flat angles P-C4'-P energy: -130.208 tors. eta vs tors. theta energy: -198.891 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: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -2500.600426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.600426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.987332 (E_RNA) where: Base-Base interactions energy: -1722.440 where: short stacking energy: -743.350 Base-Backbone interact. energy: 0.077 local terms energy: -778.624328 where: bonds (distance) C4'-P energy: -153.014 bonds (distance) P-C4' energy: -137.362 flat angles C4'-P-C4' energy: -163.223 flat angles P-C4'-P energy: -120.565 tors. eta vs tors. theta energy: -204.460 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: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -2397.566630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.566630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.210071 (E_RNA) where: Base-Base interactions energy: -1619.741 where: short stacking energy: -718.282 Base-Backbone interact. energy: -4.122 local terms energy: -774.347038 where: bonds (distance) C4'-P energy: -151.122 bonds (distance) P-C4' energy: -157.226 flat angles C4'-P-C4' energy: -168.838 flat angles P-C4'-P energy: -102.979 tors. eta vs tors. theta energy: -194.182 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: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -2264.263392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.263392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.867710 (E_RNA) where: Base-Base interactions energy: -1525.215 where: short stacking energy: -642.727 Base-Backbone interact. energy: -2.520 local terms energy: -737.132962 where: bonds (distance) C4'-P energy: -150.159 bonds (distance) P-C4' energy: -148.035 flat angles C4'-P-C4' energy: -174.825 flat angles P-C4'-P energy: -100.964 tors. eta vs tors. theta energy: -163.150 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: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -2079.414766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.414766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.243293 (E_RNA) where: Base-Base interactions energy: -1400.435 where: short stacking energy: -624.204 Base-Backbone interact. energy: -3.203 local terms energy: -676.606090 where: bonds (distance) C4'-P energy: -144.230 bonds (distance) P-C4' energy: -147.779 flat angles C4'-P-C4' energy: -165.237 flat angles P-C4'-P energy: -90.103 tors. eta vs tors. theta energy: -129.257 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: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1867.226787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.226787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.297240 (E_RNA) where: Base-Base interactions energy: -1257.577 where: short stacking energy: -555.234 Base-Backbone interact. energy: -0.983 local terms energy: -609.737272 where: bonds (distance) C4'-P energy: -115.598 bonds (distance) P-C4' energy: -125.281 flat angles C4'-P-C4' energy: -153.461 flat angles P-C4'-P energy: -93.864 tors. eta vs tors. theta energy: -121.533 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: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -1535.494501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.494501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.046127 (E_RNA) where: Base-Base interactions energy: -994.225 where: short stacking energy: -464.326 Base-Backbone interact. energy: 1.646 local terms energy: -543.467477 where: bonds (distance) C4'-P energy: -131.013 bonds (distance) P-C4' energy: -131.644 flat angles C4'-P-C4' energy: -130.203 flat angles P-C4'-P energy: -75.345 tors. eta vs tors. theta energy: -75.262 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: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -1351.209013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.209013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.670583 (E_RNA) where: Base-Base interactions energy: -849.112 where: short stacking energy: -408.410 Base-Backbone interact. energy: 0.866 local terms energy: -504.424279 where: bonds (distance) C4'-P energy: -130.719 bonds (distance) P-C4' energy: -131.236 flat angles C4'-P-C4' energy: -108.353 flat angles P-C4'-P energy: -67.056 tors. eta vs tors. theta energy: -67.059 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -2831.097968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2831.097968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2831.405555 (E_RNA) where: Base-Base interactions energy: -1936.068 where: short stacking energy: -875.101 Base-Backbone interact. energy: -0.987 local terms energy: -894.349883 where: bonds (distance) C4'-P energy: -153.912 bonds (distance) P-C4' energy: -178.297 flat angles C4'-P-C4' energy: -192.907 flat angles P-C4'-P energy: -141.853 tors. eta vs tors. theta energy: -227.380 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: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -2861.030306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2861.030306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.861372 (E_RNA) where: Base-Base interactions energy: -2001.091 where: short stacking energy: -862.352 Base-Backbone interact. energy: -4.251 local terms energy: -856.519723 where: bonds (distance) C4'-P energy: -154.439 bonds (distance) P-C4' energy: -167.473 flat angles C4'-P-C4' energy: -179.134 flat angles P-C4'-P energy: -122.372 tors. eta vs tors. theta energy: -233.101 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: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -2664.935163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.935163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.450952 (E_RNA) where: Base-Base interactions energy: -1842.407 where: short stacking energy: -808.123 Base-Backbone interact. energy: -1.656 local terms energy: -821.388066 where: bonds (distance) C4'-P energy: -134.352 bonds (distance) P-C4' energy: -163.349 flat angles C4'-P-C4' energy: -186.179 flat angles P-C4'-P energy: -125.494 tors. eta vs tors. theta energy: -212.014 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: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -2548.102692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.102692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.893922 (E_RNA) where: Base-Base interactions energy: -1700.781 where: short stacking energy: -770.572 Base-Backbone interact. energy: -1.178 local terms energy: -846.935476 where: bonds (distance) C4'-P energy: -164.486 bonds (distance) P-C4' energy: -159.125 flat angles C4'-P-C4' energy: -186.056 flat angles P-C4'-P energy: -126.251 tors. eta vs tors. theta energy: -211.017 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: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -2403.272026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.272026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.590520 (E_RNA) where: Base-Base interactions energy: -1634.905 where: short stacking energy: -749.241 Base-Backbone interact. energy: -1.542 local terms energy: -767.143863 where: bonds (distance) C4'-P energy: -122.929 bonds (distance) P-C4' energy: -159.843 flat angles C4'-P-C4' energy: -161.291 flat angles P-C4'-P energy: -128.484 tors. eta vs tors. theta energy: -194.596 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: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -2212.572804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.572804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.389700 (E_RNA) where: Base-Base interactions energy: -1497.574 where: short stacking energy: -673.910 Base-Backbone interact. energy: -4.672 local terms energy: -711.143428 where: bonds (distance) C4'-P energy: -132.896 bonds (distance) P-C4' energy: -148.576 flat angles C4'-P-C4' energy: -151.982 flat angles P-C4'-P energy: -112.269 tors. eta vs tors. theta energy: -165.420 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: 137 Temperature: 1.200000 Total energy: -2023.577243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.577243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.872134 (E_RNA) where: Base-Base interactions energy: -1341.015 where: short stacking energy: -578.127 Base-Backbone interact. energy: -5.483 local terms energy: -677.374463 where: bonds (distance) C4'-P energy: -160.094 bonds (distance) P-C4' energy: -143.269 flat angles C4'-P-C4' energy: -147.105 flat angles P-C4'-P energy: -102.598 tors. eta vs tors. theta energy: -124.310 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: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1900.623592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.623592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.942819 (E_RNA) where: Base-Base interactions energy: -1295.945 where: short stacking energy: -573.586 Base-Backbone interact. energy: 2.760 local terms energy: -607.758116 where: bonds (distance) C4'-P energy: -118.111 bonds (distance) P-C4' energy: -126.436 flat angles C4'-P-C4' energy: -160.788 flat angles P-C4'-P energy: -84.529 tors. eta vs tors. theta energy: -117.894 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: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1547.358835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.358835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.404993 (E_RNA) where: Base-Base interactions energy: -964.139 where: short stacking energy: -463.367 Base-Backbone interact. energy: 4.589 local terms energy: -588.854662 where: bonds (distance) C4'-P energy: -152.998 bonds (distance) P-C4' energy: -130.212 flat angles C4'-P-C4' energy: -120.932 flat angles P-C4'-P energy: -96.632 tors. eta vs tors. theta energy: -88.080 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: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -1341.567140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.567140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.547599 (E_RNA) where: Base-Base interactions energy: -841.715 where: short stacking energy: -422.649 Base-Backbone interact. energy: 3.808 local terms energy: -504.640263 where: bonds (distance) C4'-P energy: -113.963 bonds (distance) P-C4' energy: -124.318 flat angles C4'-P-C4' energy: -125.853 flat angles P-C4'-P energy: -76.270 tors. eta vs tors. theta energy: -64.236 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: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -2916.536879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2916.536879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2918.068231 (E_RNA) where: Base-Base interactions energy: -2023.957 where: short stacking energy: -898.390 Base-Backbone interact. energy: -3.751 local terms energy: -890.360926 where: bonds (distance) C4'-P energy: -168.074 bonds (distance) P-C4' energy: -164.964 flat angles C4'-P-C4' energy: -185.396 flat angles P-C4'-P energy: -124.856 tors. eta vs tors. theta energy: -247.072 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -2750.303033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.303033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.852609 (E_RNA) where: Base-Base interactions energy: -1880.980 where: short stacking energy: -818.552 Base-Backbone interact. energy: -5.126 local terms energy: -864.746414 where: bonds (distance) C4'-P energy: -154.705 bonds (distance) P-C4' energy: -174.747 flat angles C4'-P-C4' energy: -179.654 flat angles P-C4'-P energy: -129.273 tors. eta vs tors. theta energy: -226.367 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: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -2649.879890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.879890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.163088 (E_RNA) where: Base-Base interactions energy: -1814.198 where: short stacking energy: -767.478 Base-Backbone interact. energy: -2.762 local terms energy: -833.203512 where: bonds (distance) C4'-P energy: -170.972 bonds (distance) P-C4' energy: -166.574 flat angles C4'-P-C4' energy: -180.563 flat angles P-C4'-P energy: -113.989 tors. eta vs tors. theta energy: -201.106 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: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -2495.864536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.864536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.167968 (E_RNA) where: Base-Base interactions energy: -1717.855 where: short stacking energy: -742.242 Base-Backbone interact. energy: -1.502 local terms energy: -776.810895 where: bonds (distance) C4'-P energy: -138.564 bonds (distance) P-C4' energy: -161.397 flat angles C4'-P-C4' energy: -167.688 flat angles P-C4'-P energy: -110.528 tors. eta vs tors. theta energy: -198.635 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: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -2374.968966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.968966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.817813 (E_RNA) where: Base-Base interactions energy: -1645.150 where: short stacking energy: -740.205 Base-Backbone interact. energy: -0.641 local terms energy: -730.026922 where: bonds (distance) C4'-P energy: -131.932 bonds (distance) P-C4' energy: -141.407 flat angles C4'-P-C4' energy: -166.826 flat angles P-C4'-P energy: -109.348 tors. eta vs tors. theta energy: -180.513 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: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -2197.967476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.967476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.610467 (E_RNA) where: Base-Base interactions energy: -1483.850 where: short stacking energy: -655.890 Base-Backbone interact. energy: -0.625 local terms energy: -714.134689 where: bonds (distance) C4'-P energy: -141.823 bonds (distance) P-C4' energy: -142.122 flat angles C4'-P-C4' energy: -168.662 flat angles P-C4'-P energy: -93.516 tors. eta vs tors. theta energy: -168.013 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: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1987.035214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.035214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.171310 (E_RNA) where: Base-Base interactions energy: -1321.437 where: short stacking energy: -586.649 Base-Backbone interact. energy: 3.034 local terms energy: -669.768990 where: bonds (distance) C4'-P energy: -126.361 bonds (distance) P-C4' energy: -150.588 flat angles C4'-P-C4' energy: -165.534 flat angles P-C4'-P energy: -93.374 tors. eta vs tors. theta energy: -133.910 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: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -1938.310444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.310444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.769498 (E_RNA) where: Base-Base interactions energy: -1291.494 where: short stacking energy: -582.217 Base-Backbone interact. energy: 2.123 local terms energy: -649.398665 where: bonds (distance) C4'-P energy: -137.466 bonds (distance) P-C4' energy: -137.943 flat angles C4'-P-C4' energy: -153.838 flat angles P-C4'-P energy: -71.158 tors. eta vs tors. theta energy: -148.994 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: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1481.448930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.448930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.740399 (E_RNA) where: Base-Base interactions energy: -907.423 where: short stacking energy: -431.643 Base-Backbone interact. energy: 1.162 local terms energy: -575.479034 where: bonds (distance) C4'-P energy: -137.290 bonds (distance) P-C4' energy: -141.020 flat angles C4'-P-C4' energy: -154.935 flat angles P-C4'-P energy: -85.112 tors. eta vs tors. theta energy: -57.122 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: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -1374.907536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.907536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.141155 (E_RNA) where: Base-Base interactions energy: -818.171 where: short stacking energy: -401.623 Base-Backbone interact. energy: 0.423 local terms energy: -558.393383 where: bonds (distance) C4'-P energy: -135.880 bonds (distance) P-C4' energy: -142.383 flat angles C4'-P-C4' energy: -131.945 flat angles P-C4'-P energy: -83.229 tors. eta vs tors. theta energy: -64.956 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -2982.989223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2982.989223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2984.273428 (E_RNA) where: Base-Base interactions energy: -2051.569 where: short stacking energy: -910.814 Base-Backbone interact. energy: -1.929 local terms energy: -930.775179 where: bonds (distance) C4'-P energy: -163.599 bonds (distance) P-C4' energy: -167.639 flat angles C4'-P-C4' energy: -203.660 flat angles P-C4'-P energy: -137.778 tors. eta vs tors. theta energy: -258.100 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: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -2788.852252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.852252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.433968 (E_RNA) where: Base-Base interactions energy: -1939.095 where: short stacking energy: -867.346 Base-Backbone interact. energy: -3.137 local terms energy: -847.202082 where: bonds (distance) C4'-P energy: -165.915 bonds (distance) P-C4' energy: -144.494 flat angles C4'-P-C4' energy: -182.503 flat angles P-C4'-P energy: -122.596 tors. eta vs tors. theta energy: -231.694 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: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -2662.383179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.383179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2662.935788 (E_RNA) where: Base-Base interactions energy: -1854.763 where: short stacking energy: -833.671 Base-Backbone interact. energy: 3.979 local terms energy: -812.151717 where: bonds (distance) C4'-P energy: -156.288 bonds (distance) P-C4' energy: -139.131 flat angles C4'-P-C4' energy: -177.865 flat angles P-C4'-P energy: -121.279 tors. eta vs tors. theta energy: -217.589 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: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -2466.783419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.783419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.506442 (E_RNA) where: Base-Base interactions energy: -1689.039 where: short stacking energy: -755.038 Base-Backbone interact. energy: -3.532 local terms energy: -774.934870 where: bonds (distance) C4'-P energy: -153.911 bonds (distance) P-C4' energy: -148.660 flat angles C4'-P-C4' energy: -166.836 flat angles P-C4'-P energy: -110.729 tors. eta vs tors. theta energy: -194.798 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: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -2398.116975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.116975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.025713 (E_RNA) where: Base-Base interactions energy: -1602.444 where: short stacking energy: -719.091 Base-Backbone interact. energy: 1.504 local terms energy: -798.085659 where: bonds (distance) C4'-P energy: -135.997 bonds (distance) P-C4' energy: -159.561 flat angles C4'-P-C4' energy: -188.702 flat angles P-C4'-P energy: -121.431 tors. eta vs tors. theta energy: -192.394 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: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -2228.561766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.561766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.211729 (E_RNA) where: Base-Base interactions energy: -1495.214 where: short stacking energy: -656.129 Base-Backbone interact. energy: -1.735 local terms energy: -732.262384 where: bonds (distance) C4'-P energy: -160.341 bonds (distance) P-C4' energy: -153.209 flat angles C4'-P-C4' energy: -162.575 flat angles P-C4'-P energy: -96.508 tors. eta vs tors. theta energy: -159.630 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: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1931.798398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.798398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.590349 (E_RNA) where: Base-Base interactions energy: -1242.578 where: short stacking energy: -553.481 Base-Backbone interact. energy: -1.629 local terms energy: -688.383327 where: bonds (distance) C4'-P energy: -144.122 bonds (distance) P-C4' energy: -151.130 flat angles C4'-P-C4' energy: -165.897 flat angles P-C4'-P energy: -104.398 tors. eta vs tors. theta energy: -122.837 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: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -2003.893853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.893853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.900453 (E_RNA) where: Base-Base interactions energy: -1368.115 where: short stacking energy: -608.825 Base-Backbone interact. energy: 1.236 local terms energy: -638.021989 where: bonds (distance) C4'-P energy: -135.391 bonds (distance) P-C4' energy: -127.306 flat angles C4'-P-C4' energy: -140.893 flat angles P-C4'-P energy: -92.352 tors. eta vs tors. theta energy: -142.080 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: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1502.128255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.128255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.034279 (E_RNA) where: Base-Base interactions energy: -933.630 where: short stacking energy: -446.999 Base-Backbone interact. energy: -0.009 local terms energy: -569.395560 where: bonds (distance) C4'-P energy: -147.911 bonds (distance) P-C4' energy: -127.394 flat angles C4'-P-C4' energy: -128.216 flat angles P-C4'-P energy: -84.334 tors. eta vs tors. theta energy: -81.540 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: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -1255.336935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.336935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.085410 (E_RNA) where: Base-Base interactions energy: -779.919 where: short stacking energy: -346.379 Base-Backbone interact. energy: 20.475 local terms energy: -496.641746 where: bonds (distance) C4'-P energy: -121.649 bonds (distance) P-C4' energy: -134.408 flat angles C4'-P-C4' energy: -123.077 flat angles P-C4'-P energy: -77.266 tors. eta vs tors. theta energy: -40.241 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: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -2950.486615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2950.486615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2951.502373 (E_RNA) where: Base-Base interactions energy: -2045.460 where: short stacking energy: -882.488 Base-Backbone interact. energy: -0.702 local terms energy: -905.340248 where: bonds (distance) C4'-P energy: -156.286 bonds (distance) P-C4' energy: -169.865 flat angles C4'-P-C4' energy: -197.684 flat angles P-C4'-P energy: -128.997 tors. eta vs tors. theta energy: -252.508 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: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -2755.029846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.029846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.557104 (E_RNA) where: Base-Base interactions energy: -1905.725 where: short stacking energy: -870.866 Base-Backbone interact. energy: -2.164 local terms energy: -847.668245 where: bonds (distance) C4'-P energy: -173.865 bonds (distance) P-C4' energy: -152.427 flat angles C4'-P-C4' energy: -174.623 flat angles P-C4'-P energy: -109.429 tors. eta vs tors. theta energy: -237.324 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: 140 Temperature: 1.000000 Total energy: -2634.271815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.271815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.559392 (E_RNA) where: Base-Base interactions energy: -1808.566 where: short stacking energy: -828.487 Base-Backbone interact. energy: -2.494 local terms energy: -823.499520 where: bonds (distance) C4'-P energy: -159.955 bonds (distance) P-C4' energy: -146.805 flat angles C4'-P-C4' energy: -169.764 flat angles P-C4'-P energy: -122.765 tors. eta vs tors. theta energy: -224.211 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: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -2471.034229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.034229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.062363 (E_RNA) where: Base-Base interactions energy: -1711.207 where: short stacking energy: -717.137 Base-Backbone interact. energy: -0.177 local terms energy: -760.678690 where: bonds (distance) C4'-P energy: -130.785 bonds (distance) P-C4' energy: -158.226 flat angles C4'-P-C4' energy: -168.866 flat angles P-C4'-P energy: -113.013 tors. eta vs tors. theta energy: -189.788 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: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -2437.712982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.712982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.221664 (E_RNA) where: Base-Base interactions energy: -1679.184 where: short stacking energy: -729.197 Base-Backbone interact. energy: 3.321 local terms energy: -762.358988 where: bonds (distance) C4'-P energy: -143.081 bonds (distance) P-C4' energy: -144.745 flat angles C4'-P-C4' energy: -175.549 flat angles P-C4'-P energy: -103.928 tors. eta vs tors. theta energy: -195.055 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: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -2166.138839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.138839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.290075 (E_RNA) where: Base-Base interactions energy: -1420.705 where: short stacking energy: -622.221 Base-Backbone interact. energy: -2.101 local terms energy: -743.483956 where: bonds (distance) C4'-P energy: -138.645 bonds (distance) P-C4' energy: -151.080 flat angles C4'-P-C4' energy: -171.880 flat angles P-C4'-P energy: -114.395 tors. eta vs tors. theta energy: -167.484 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: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -2040.902545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.902545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.304392 (E_RNA) where: Base-Base interactions energy: -1350.545 where: short stacking energy: -595.891 Base-Backbone interact. energy: 0.737 local terms energy: -691.496650 where: bonds (distance) C4'-P energy: -143.215 bonds (distance) P-C4' energy: -157.114 flat angles C4'-P-C4' energy: -143.281 flat angles P-C4'-P energy: -89.977 tors. eta vs tors. theta energy: -157.909 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: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1793.813586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.813586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.251585 (E_RNA) where: Base-Base interactions energy: -1202.369 where: short stacking energy: -569.246 Base-Backbone interact. energy: -3.178 local terms energy: -588.704602 where: bonds (distance) C4'-P energy: -126.629 bonds (distance) P-C4' energy: -111.635 flat angles C4'-P-C4' energy: -144.561 flat angles P-C4'-P energy: -88.734 tors. eta vs tors. theta energy: -117.145 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: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1515.646650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.646650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.098640 (E_RNA) where: Base-Base interactions energy: -961.742 where: short stacking energy: -457.818 Base-Backbone interact. energy: -0.313 local terms energy: -556.043615 where: bonds (distance) C4'-P energy: -129.145 bonds (distance) P-C4' energy: -126.209 flat angles C4'-P-C4' energy: -117.224 flat angles P-C4'-P energy: -93.473 tors. eta vs tors. theta energy: -89.992 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -1279.345745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.345745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.191174 (E_RNA) where: Base-Base interactions energy: -783.938 where: short stacking energy: -391.861 Base-Backbone interact. energy: -1.222 local terms energy: -495.032017 where: bonds (distance) C4'-P energy: -111.700 bonds (distance) P-C4' energy: -125.434 flat angles C4'-P-C4' energy: -127.194 flat angles P-C4'-P energy: -95.259 tors. eta vs tors. theta energy: -35.446 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: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -2970.809541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2970.809541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2972.257216 (E_RNA) where: Base-Base interactions energy: -2072.187 where: short stacking energy: -898.420 Base-Backbone interact. energy: -2.394 local terms energy: -897.675810 where: bonds (distance) C4'-P energy: -166.214 bonds (distance) P-C4' energy: -172.122 flat angles C4'-P-C4' energy: -184.780 flat angles P-C4'-P energy: -127.219 tors. eta vs tors. theta energy: -247.341 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: 2, replica: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -2802.266933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.266933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.947913 (E_RNA) where: Base-Base interactions energy: -1908.529 where: short stacking energy: -846.796 Base-Backbone interact. energy: -2.249 local terms energy: -892.169036 where: bonds (distance) C4'-P energy: -169.781 bonds (distance) P-C4' energy: -174.073 flat angles C4'-P-C4' energy: -183.980 flat angles P-C4'-P energy: -127.152 tors. eta vs tors. theta energy: -237.183 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: 141 Temperature: 1.000000 Total energy: -2590.029527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.029527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.431687 (E_RNA) where: Base-Base interactions energy: -1801.007 where: short stacking energy: -783.372 Base-Backbone interact. energy: -0.460 local terms energy: -788.964165 where: bonds (distance) C4'-P energy: -154.090 bonds (distance) P-C4' energy: -143.895 flat angles C4'-P-C4' energy: -179.864 flat angles P-C4'-P energy: -104.700 tors. eta vs tors. theta energy: -206.416 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: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -2462.080813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.080813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.814302 (E_RNA) where: Base-Base interactions energy: -1719.047 where: short stacking energy: -728.888 Base-Backbone interact. energy: -2.999 local terms energy: -740.767912 where: bonds (distance) C4'-P energy: -145.773 bonds (distance) P-C4' energy: -149.181 flat angles C4'-P-C4' energy: -157.705 flat angles P-C4'-P energy: -109.745 tors. eta vs tors. theta energy: -178.364 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: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -2411.623927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.623927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.272709 (E_RNA) where: Base-Base interactions energy: -1672.941 where: short stacking energy: -725.502 Base-Backbone interact. energy: -0.666 local terms energy: -738.666297 where: bonds (distance) C4'-P energy: -147.965 bonds (distance) P-C4' energy: -134.732 flat angles C4'-P-C4' energy: -158.198 flat angles P-C4'-P energy: -113.462 tors. eta vs tors. theta energy: -184.309 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: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -2160.677603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.677603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.023401 (E_RNA) where: Base-Base interactions energy: -1469.835 where: short stacking energy: -635.936 Base-Backbone interact. energy: -1.538 local terms energy: -689.650444 where: bonds (distance) C4'-P energy: -120.371 bonds (distance) P-C4' energy: -147.284 flat angles C4'-P-C4' energy: -167.638 flat angles P-C4'-P energy: -98.127 tors. eta vs tors. theta energy: -156.230 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: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1990.551639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.551639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.069963 (E_RNA) where: Base-Base interactions energy: -1352.539 where: short stacking energy: -626.108 Base-Backbone interact. energy: 2.162 local terms energy: -640.692916 where: bonds (distance) C4'-P energy: -133.901 bonds (distance) P-C4' energy: -141.745 flat angles C4'-P-C4' energy: -138.921 flat angles P-C4'-P energy: -91.594 tors. eta vs tors. theta energy: -134.532 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: 141 Temperature: 1.250000 Total energy: -1765.677384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.677384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.814971 (E_RNA) where: Base-Base interactions energy: -1161.931 where: short stacking energy: -534.107 Base-Backbone interact. energy: -4.817 local terms energy: -602.066882 where: bonds (distance) C4'-P energy: -133.433 bonds (distance) P-C4' energy: -148.627 flat angles C4'-P-C4' energy: -139.663 flat angles P-C4'-P energy: -63.240 tors. eta vs tors. theta energy: -117.103 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1444.371862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.371862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.118797 (E_RNA) where: Base-Base interactions energy: -890.818 where: short stacking energy: -401.980 Base-Backbone interact. energy: -1.964 local terms energy: -552.337010 where: bonds (distance) C4'-P energy: -153.583 bonds (distance) P-C4' energy: -146.404 flat angles C4'-P-C4' energy: -127.778 flat angles P-C4'-P energy: -72.179 tors. eta vs tors. theta energy: -52.393 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: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -1308.238020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.238020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.430313 (E_RNA) where: Base-Base interactions energy: -800.433 where: short stacking energy: -392.767 Base-Backbone interact. energy: 0.651 local terms energy: -509.648714 where: bonds (distance) C4'-P energy: -138.407 bonds (distance) P-C4' energy: -119.416 flat angles C4'-P-C4' energy: -135.193 flat angles P-C4'-P energy: -73.186 tors. eta vs tors. theta energy: -43.447 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: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -2940.010241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2940.010241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2940.669579 (E_RNA) where: Base-Base interactions energy: -2043.234 where: short stacking energy: -883.341 Base-Backbone interact. energy: 0.337 local terms energy: -897.772140 where: bonds (distance) C4'-P energy: -167.700 bonds (distance) P-C4' energy: -163.330 flat angles C4'-P-C4' energy: -190.653 flat angles P-C4'-P energy: -135.520 tors. eta vs tors. theta energy: -240.569 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: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -2810.400407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2810.400407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2811.170464 (E_RNA) where: Base-Base interactions energy: -1922.369 where: short stacking energy: -876.658 Base-Backbone interact. energy: -4.408 local terms energy: -884.393528 where: bonds (distance) C4'-P energy: -170.490 bonds (distance) P-C4' energy: -158.474 flat angles C4'-P-C4' energy: -189.321 flat angles P-C4'-P energy: -121.706 tors. eta vs tors. theta energy: -244.403 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: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -2682.694684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.694684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.277753 (E_RNA) where: Base-Base interactions energy: -1857.009 where: short stacking energy: -815.551 Base-Backbone interact. energy: -3.939 local terms energy: -822.329539 where: bonds (distance) C4'-P energy: -144.398 bonds (distance) P-C4' energy: -148.700 flat angles C4'-P-C4' energy: -179.432 flat angles P-C4'-P energy: -126.519 tors. eta vs tors. theta energy: -223.281 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: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -2453.901293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.901293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.257743 (E_RNA) where: Base-Base interactions energy: -1658.652 where: short stacking energy: -709.380 Base-Backbone interact. energy: -2.940 local terms energy: -792.665853 where: bonds (distance) C4'-P energy: -158.760 bonds (distance) P-C4' energy: -168.196 flat angles C4'-P-C4' energy: -169.672 flat angles P-C4'-P energy: -112.987 tors. eta vs tors. theta energy: -183.051 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: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -2387.576178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.576178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.995073 (E_RNA) where: Base-Base interactions energy: -1636.754 where: short stacking energy: -734.945 Base-Backbone interact. energy: -2.386 local terms energy: -748.854893 where: bonds (distance) C4'-P energy: -145.537 bonds (distance) P-C4' energy: -146.842 flat angles C4'-P-C4' energy: -165.277 flat angles P-C4'-P energy: -107.705 tors. eta vs tors. theta energy: -183.494 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: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -2210.599407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.599407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.200846 (E_RNA) where: Base-Base interactions energy: -1516.033 where: short stacking energy: -656.769 Base-Backbone interact. energy: -0.877 local terms energy: -694.290885 where: bonds (distance) C4'-P energy: -153.445 bonds (distance) P-C4' energy: -137.708 flat angles C4'-P-C4' energy: -159.831 flat angles P-C4'-P energy: -86.151 tors. eta vs tors. theta energy: -157.157 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: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1993.652864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.652864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.067952 (E_RNA) where: Base-Base interactions energy: -1329.784 where: short stacking energy: -598.495 Base-Backbone interact. energy: -1.013 local terms energy: -663.270976 where: bonds (distance) C4'-P energy: -154.358 bonds (distance) P-C4' energy: -153.411 flat angles C4'-P-C4' energy: -129.148 flat angles P-C4'-P energy: -88.773 tors. eta vs tors. theta energy: -137.580 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: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1782.065491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.065491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.590423 (E_RNA) where: Base-Base interactions energy: -1139.560 where: short stacking energy: -488.812 Base-Backbone interact. energy: -1.330 local terms energy: -641.700890 where: bonds (distance) C4'-P energy: -145.674 bonds (distance) P-C4' energy: -146.818 flat angles C4'-P-C4' energy: -138.929 flat angles P-C4'-P energy: -107.128 tors. eta vs tors. theta energy: -103.152 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: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1478.362884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.362884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.373883 (E_RNA) where: Base-Base interactions energy: -913.259 where: short stacking energy: -446.707 Base-Backbone interact. energy: 1.242 local terms energy: -567.356101 where: bonds (distance) C4'-P energy: -138.277 bonds (distance) P-C4' energy: -143.637 flat angles C4'-P-C4' energy: -120.244 flat angles P-C4'-P energy: -90.321 tors. eta vs tors. theta energy: -74.877 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: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -1297.771007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.771007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.945165 (E_RNA) where: Base-Base interactions energy: -797.135 where: short stacking energy: -361.689 Base-Backbone interact. energy: -2.852 local terms energy: -498.958056 where: bonds (distance) C4'-P energy: -141.337 bonds (distance) P-C4' energy: -144.991 flat angles C4'-P-C4' energy: -121.643 flat angles P-C4'-P energy: -52.650 tors. eta vs tors. theta energy: -38.338 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -2920.035205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2920.035205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2920.934598 (E_RNA) where: Base-Base interactions energy: -1993.999 where: short stacking energy: -866.981 Base-Backbone interact. energy: 0.557 local terms energy: -927.492529 where: bonds (distance) C4'-P energy: -180.365 bonds (distance) P-C4' energy: -184.180 flat angles C4'-P-C4' energy: -185.371 flat angles P-C4'-P energy: -137.764 tors. eta vs tors. theta energy: -239.813 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: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -2775.413905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.413905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.891739 (E_RNA) where: Base-Base interactions energy: -1937.999 where: short stacking energy: -860.729 Base-Backbone interact. energy: -1.326 local terms energy: -836.566325 where: bonds (distance) C4'-P energy: -150.656 bonds (distance) P-C4' energy: -152.790 flat angles C4'-P-C4' energy: -185.996 flat angles P-C4'-P energy: -108.662 tors. eta vs tors. theta energy: -238.463 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: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -2678.314266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.314266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.586359 (E_RNA) where: Base-Base interactions energy: -1873.766 where: short stacking energy: -804.496 Base-Backbone interact. energy: -5.576 local terms energy: -799.243493 where: bonds (distance) C4'-P energy: -151.543 bonds (distance) P-C4' energy: -156.815 flat angles C4'-P-C4' energy: -169.722 flat angles P-C4'-P energy: -114.487 tors. eta vs tors. theta energy: -206.677 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: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -2500.171738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.171738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.983862 (E_RNA) where: Base-Base interactions energy: -1721.030 where: short stacking energy: -753.885 Base-Backbone interact. energy: 0.257 local terms energy: -780.210859 where: bonds (distance) C4'-P energy: -156.589 bonds (distance) P-C4' energy: -154.711 flat angles C4'-P-C4' energy: -167.318 flat angles P-C4'-P energy: -113.083 tors. eta vs tors. theta energy: -188.510 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: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -2375.446709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.446709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.052197 (E_RNA) where: Base-Base interactions energy: -1640.090 where: short stacking energy: -690.687 Base-Backbone interact. energy: 5.101 local terms energy: -741.062542 where: bonds (distance) C4'-P energy: -139.698 bonds (distance) P-C4' energy: -156.679 flat angles C4'-P-C4' energy: -166.903 flat angles P-C4'-P energy: -99.351 tors. eta vs tors. theta energy: -178.433 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: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -2183.893643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.893643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.724725 (E_RNA) where: Base-Base interactions energy: -1445.501 where: short stacking energy: -664.107 Base-Backbone interact. energy: 3.608 local terms energy: -742.831799 where: bonds (distance) C4'-P energy: -139.074 bonds (distance) P-C4' energy: -156.051 flat angles C4'-P-C4' energy: -147.071 flat angles P-C4'-P energy: -124.137 tors. eta vs tors. theta energy: -176.499 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: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1936.322812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.322812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.700900 (E_RNA) where: Base-Base interactions energy: -1269.050 where: short stacking energy: -568.771 Base-Backbone interact. energy: 2.911 local terms energy: -670.562203 where: bonds (distance) C4'-P energy: -149.390 bonds (distance) P-C4' energy: -132.527 flat angles C4'-P-C4' energy: -157.666 flat angles P-C4'-P energy: -88.070 tors. eta vs tors. theta energy: -142.909 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: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1798.427158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.427158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.053926 (E_RNA) where: Base-Base interactions energy: -1234.238 where: short stacking energy: -540.236 Base-Backbone interact. energy: 6.418 local terms energy: -571.234478 where: bonds (distance) C4'-P energy: -127.147 bonds (distance) P-C4' energy: -126.625 flat angles C4'-P-C4' energy: -148.843 flat angles P-C4'-P energy: -68.184 tors. eta vs tors. theta energy: -100.435 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: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1586.360038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.360038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.182767 (E_RNA) where: Base-Base interactions energy: -1033.771 where: short stacking energy: -446.783 Base-Backbone interact. energy: -0.430 local terms energy: -553.981752 where: bonds (distance) C4'-P energy: -112.482 bonds (distance) P-C4' energy: -128.266 flat angles C4'-P-C4' energy: -119.132 flat angles P-C4'-P energy: -105.393 tors. eta vs tors. theta energy: -88.709 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -1276.329847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.329847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.406812 (E_RNA) where: Base-Base interactions energy: -760.737 where: short stacking energy: -376.080 Base-Backbone interact. energy: 10.487 local terms energy: -528.157060 where: bonds (distance) C4'-P energy: -130.313 bonds (distance) P-C4' energy: -169.440 flat angles C4'-P-C4' energy: -103.393 flat angles P-C4'-P energy: -72.137 tors. eta vs tors. theta energy: -52.874 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -2892.340663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2892.340663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.023344 (E_RNA) where: Base-Base interactions energy: -2004.662 where: short stacking energy: -863.446 Base-Backbone interact. energy: -0.797 local terms energy: -887.564273 where: bonds (distance) C4'-P energy: -169.985 bonds (distance) P-C4' energy: -171.851 flat angles C4'-P-C4' energy: -182.645 flat angles P-C4'-P energy: -119.651 tors. eta vs tors. theta energy: -243.432 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: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -2818.118748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.118748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.647992 (E_RNA) where: Base-Base interactions energy: -1951.030 where: short stacking energy: -868.508 Base-Backbone interact. energy: -0.843 local terms energy: -866.775196 where: bonds (distance) C4'-P energy: -153.916 bonds (distance) P-C4' energy: -164.038 flat angles C4'-P-C4' energy: -187.564 flat angles P-C4'-P energy: -125.688 tors. eta vs tors. theta energy: -235.570 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: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -2720.361149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.361149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.844746 (E_RNA) where: Base-Base interactions energy: -1889.682 where: short stacking energy: -792.694 Base-Backbone interact. energy: 3.083 local terms energy: -834.246181 where: bonds (distance) C4'-P energy: -155.088 bonds (distance) P-C4' energy: -155.468 flat angles C4'-P-C4' energy: -168.726 flat angles P-C4'-P energy: -135.420 tors. eta vs tors. theta energy: -219.545 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: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -2478.379796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.379796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.280485 (E_RNA) where: Base-Base interactions energy: -1703.237 where: short stacking energy: -728.160 Base-Backbone interact. energy: -2.010 local terms energy: -774.033637 where: bonds (distance) C4'-P energy: -157.638 bonds (distance) P-C4' energy: -141.899 flat angles C4'-P-C4' energy: -181.955 flat angles P-C4'-P energy: -110.246 tors. eta vs tors. theta energy: -182.295 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: 5, replica: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -2382.259695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.259695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.985831 (E_RNA) where: Base-Base interactions energy: -1642.797 where: short stacking energy: -717.674 Base-Backbone interact. energy: -2.721 local terms energy: -737.467669 where: bonds (distance) C4'-P energy: -120.903 bonds (distance) P-C4' energy: -136.384 flat angles C4'-P-C4' energy: -167.986 flat angles P-C4'-P energy: -126.041 tors. eta vs tors. theta energy: -186.154 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: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -2180.225340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.225340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.922432 (E_RNA) where: Base-Base interactions energy: -1467.294 where: short stacking energy: -645.622 Base-Backbone interact. energy: -4.878 local terms energy: -708.750821 where: bonds (distance) C4'-P energy: -128.139 bonds (distance) P-C4' energy: -155.888 flat angles C4'-P-C4' energy: -160.462 flat angles P-C4'-P energy: -99.940 tors. eta vs tors. theta energy: -164.322 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: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -2025.876391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.876391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.956817 (E_RNA) where: Base-Base interactions energy: -1339.523 where: short stacking energy: -609.705 Base-Backbone interact. energy: -2.318 local terms energy: -684.114932 where: bonds (distance) C4'-P energy: -145.622 bonds (distance) P-C4' energy: -148.748 flat angles C4'-P-C4' energy: -144.995 flat angles P-C4'-P energy: -102.866 tors. eta vs tors. theta energy: -141.883 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1802.466850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.466850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.780334 (E_RNA) where: Base-Base interactions energy: -1172.868 where: short stacking energy: -529.934 Base-Backbone interact. energy: -1.928 local terms energy: -627.984457 where: bonds (distance) C4'-P energy: -137.870 bonds (distance) P-C4' energy: -154.210 flat angles C4'-P-C4' energy: -142.838 flat angles P-C4'-P energy: -83.879 tors. eta vs tors. theta energy: -109.187 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: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1568.920237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.920237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.881813 (E_RNA) where: Base-Base interactions energy: -1019.973 where: short stacking energy: -459.382 Base-Backbone interact. energy: 1.653 local terms energy: -551.561741 where: bonds (distance) C4'-P energy: -101.492 bonds (distance) P-C4' energy: -128.571 flat angles C4'-P-C4' energy: -147.482 flat angles P-C4'-P energy: -88.210 tors. eta vs tors. theta energy: -85.807 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: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -1307.006661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.006661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.616617 (E_RNA) where: Base-Base interactions energy: -847.566 where: short stacking energy: -405.977 Base-Backbone interact. energy: 2.042 local terms energy: -462.092021 where: bonds (distance) C4'-P energy: -110.237 bonds (distance) P-C4' energy: -134.150 flat angles C4'-P-C4' energy: -124.214 flat angles P-C4'-P energy: -65.918 tors. eta vs tors. theta energy: -27.574 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: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -2922.570862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2922.570862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.037502 (E_RNA) where: Base-Base interactions energy: -2019.525 where: short stacking energy: -860.476 Base-Backbone interact. energy: -2.724 local terms energy: -900.788591 where: bonds (distance) C4'-P energy: -172.286 bonds (distance) P-C4' energy: -167.572 flat angles C4'-P-C4' energy: -181.371 flat angles P-C4'-P energy: -121.861 tors. eta vs tors. theta energy: -257.698 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: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -2806.094651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.094651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.481086 (E_RNA) where: Base-Base interactions energy: -1944.753 where: short stacking energy: -874.729 Base-Backbone interact. energy: -6.317 local terms energy: -855.410919 where: bonds (distance) C4'-P energy: -148.940 bonds (distance) P-C4' energy: -165.480 flat angles C4'-P-C4' energy: -175.053 flat angles P-C4'-P energy: -114.642 tors. eta vs tors. theta energy: -251.296 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: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -2685.369969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.369969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.150847 (E_RNA) where: Base-Base interactions energy: -1840.151 where: short stacking energy: -792.331 Base-Backbone interact. energy: -4.282 local terms energy: -841.717283 where: bonds (distance) C4'-P energy: -149.206 bonds (distance) P-C4' energy: -165.921 flat angles C4'-P-C4' energy: -182.840 flat angles P-C4'-P energy: -127.506 tors. eta vs tors. theta energy: -216.244 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: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -2530.841715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.841715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.304189 (E_RNA) where: Base-Base interactions energy: -1744.838 where: short stacking energy: -761.277 Base-Backbone interact. energy: -0.625 local terms energy: -785.841161 where: bonds (distance) C4'-P energy: -153.727 bonds (distance) P-C4' energy: -161.366 flat angles C4'-P-C4' energy: -162.579 flat angles P-C4'-P energy: -98.859 tors. eta vs tors. theta energy: -209.310 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: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -2425.476077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.476077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.846218 (E_RNA) where: Base-Base interactions energy: -1661.243 where: short stacking energy: -726.764 Base-Backbone interact. energy: -6.925 local terms energy: -757.677811 where: bonds (distance) C4'-P energy: -128.790 bonds (distance) P-C4' energy: -151.766 flat angles C4'-P-C4' energy: -188.289 flat angles P-C4'-P energy: -107.046 tors. eta vs tors. theta energy: -181.786 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: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -2203.606787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.606787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.188737 (E_RNA) where: Base-Base interactions energy: -1475.094 where: short stacking energy: -671.127 Base-Backbone interact. energy: -2.450 local terms energy: -726.644974 where: bonds (distance) C4'-P energy: -156.157 bonds (distance) P-C4' energy: -142.433 flat angles C4'-P-C4' energy: -153.635 flat angles P-C4'-P energy: -101.431 tors. eta vs tors. theta energy: -172.989 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: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1978.782518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.782518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.990829 (E_RNA) where: Base-Base interactions energy: -1298.159 where: short stacking energy: -598.292 Base-Backbone interact. energy: 1.146 local terms energy: -681.977695 where: bonds (distance) C4'-P energy: -128.236 bonds (distance) P-C4' energy: -154.274 flat angles C4'-P-C4' energy: -166.424 flat angles P-C4'-P energy: -83.284 tors. eta vs tors. theta energy: -149.759 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: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -1651.573162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.573162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.447091 (E_RNA) where: Base-Base interactions energy: -1058.432 where: short stacking energy: -498.411 Base-Backbone interact. energy: -0.362 local terms energy: -593.653304 where: bonds (distance) C4'-P energy: -128.683 bonds (distance) P-C4' energy: -135.287 flat angles C4'-P-C4' energy: -145.316 flat angles P-C4'-P energy: -95.257 tors. eta vs tors. theta energy: -89.110 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: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1518.537067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.537067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.904321 (E_RNA) where: Base-Base interactions energy: -950.199 where: short stacking energy: -447.666 Base-Backbone interact. energy: -3.309 local terms energy: -565.396383 where: bonds (distance) C4'-P energy: -145.985 bonds (distance) P-C4' energy: -151.073 flat angles C4'-P-C4' energy: -106.976 flat angles P-C4'-P energy: -74.950 tors. eta vs tors. theta energy: -86.412 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: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -1259.617757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.617757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.717911 (E_RNA) where: Base-Base interactions energy: -757.442 where: short stacking energy: -374.493 Base-Backbone interact. energy: 4.763 local terms energy: -508.038647 where: bonds (distance) C4'-P energy: -136.023 bonds (distance) P-C4' energy: -126.868 flat angles C4'-P-C4' energy: -131.024 flat angles P-C4'-P energy: -70.409 tors. eta vs tors. theta energy: -43.715 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: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -2951.507428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2951.507428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2951.994524 (E_RNA) where: Base-Base interactions energy: -2057.495 where: short stacking energy: -924.208 Base-Backbone interact. energy: -5.284 local terms energy: -889.215588 where: bonds (distance) C4'-P energy: -170.280 bonds (distance) P-C4' energy: -156.514 flat angles C4'-P-C4' energy: -193.086 flat angles P-C4'-P energy: -115.784 tors. eta vs tors. theta energy: -253.551 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: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -2792.489211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.489211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.830472 (E_RNA) where: Base-Base interactions energy: -1929.336 where: short stacking energy: -838.276 Base-Backbone interact. energy: 3.517 local terms energy: -867.012151 where: bonds (distance) C4'-P energy: -161.089 bonds (distance) P-C4' energy: -158.833 flat angles C4'-P-C4' energy: -178.459 flat angles P-C4'-P energy: -122.230 tors. eta vs tors. theta energy: -246.402 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: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -2656.364157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.364157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.041200 (E_RNA) where: Base-Base interactions energy: -1845.965 where: short stacking energy: -803.639 Base-Backbone interact. energy: -1.647 local terms energy: -809.429562 where: bonds (distance) C4'-P energy: -148.292 bonds (distance) P-C4' energy: -155.943 flat angles C4'-P-C4' energy: -168.178 flat angles P-C4'-P energy: -119.719 tors. eta vs tors. theta energy: -217.298 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: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -2501.202350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.202350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.603545 (E_RNA) where: Base-Base interactions energy: -1726.926 where: short stacking energy: -736.051 Base-Backbone interact. energy: 1.530 local terms energy: -776.207503 where: bonds (distance) C4'-P energy: -141.036 bonds (distance) P-C4' energy: -165.143 flat angles C4'-P-C4' energy: -172.755 flat angles P-C4'-P energy: -105.462 tors. eta vs tors. theta energy: -191.812 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: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -2438.868053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.868053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.282907 (E_RNA) where: Base-Base interactions energy: -1695.735 where: short stacking energy: -733.875 Base-Backbone interact. energy: -1.738 local terms energy: -741.810257 where: bonds (distance) C4'-P energy: -144.523 bonds (distance) P-C4' energy: -148.671 flat angles C4'-P-C4' energy: -155.674 flat angles P-C4'-P energy: -105.067 tors. eta vs tors. theta energy: -187.876 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: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -2199.036949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.036949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.339600 (E_RNA) where: Base-Base interactions energy: -1507.457 where: short stacking energy: -664.907 Base-Backbone interact. energy: -0.196 local terms energy: -691.686355 where: bonds (distance) C4'-P energy: -158.200 bonds (distance) P-C4' energy: -142.673 flat angles C4'-P-C4' energy: -156.759 flat angles P-C4'-P energy: -71.452 tors. eta vs tors. theta energy: -162.602 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: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -2073.442150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.442150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.216447 (E_RNA) where: Base-Base interactions energy: -1365.591 where: short stacking energy: -630.091 Base-Backbone interact. energy: 2.793 local terms energy: -711.417925 where: bonds (distance) C4'-P energy: -137.636 bonds (distance) P-C4' energy: -146.800 flat angles C4'-P-C4' energy: -159.200 flat angles P-C4'-P energy: -105.413 tors. eta vs tors. theta energy: -162.368 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: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1752.501763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.501763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.025359 (E_RNA) where: Base-Base interactions energy: -1154.871 where: short stacking energy: -500.317 Base-Backbone interact. energy: -2.937 local terms energy: -595.217511 where: bonds (distance) C4'-P energy: -131.120 bonds (distance) P-C4' energy: -144.854 flat angles C4'-P-C4' energy: -157.567 flat angles P-C4'-P energy: -73.274 tors. eta vs tors. theta energy: -88.402 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: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1435.719410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.719410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.572814 (E_RNA) where: Base-Base interactions energy: -881.288 where: short stacking energy: -437.568 Base-Backbone interact. energy: -1.252 local terms energy: -554.032515 where: bonds (distance) C4'-P energy: -127.244 bonds (distance) P-C4' energy: -137.700 flat angles C4'-P-C4' energy: -137.692 flat angles P-C4'-P energy: -87.578 tors. eta vs tors. theta energy: -63.818 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: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -1327.778275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.778275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.008740 (E_RNA) where: Base-Base interactions energy: -828.406 where: short stacking energy: -446.105 Base-Backbone interact. energy: -1.002 local terms energy: -499.600315 where: bonds (distance) C4'-P energy: -114.727 bonds (distance) P-C4' energy: -117.424 flat angles C4'-P-C4' energy: -107.593 flat angles P-C4'-P energy: -105.505 tors. eta vs tors. theta energy: -54.352 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: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -2955.921983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2955.921983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2957.564867 (E_RNA) where: Base-Base interactions energy: -2038.362 where: short stacking energy: -883.358 Base-Backbone interact. energy: -5.312 local terms energy: -913.890897 where: bonds (distance) C4'-P energy: -175.759 bonds (distance) P-C4' energy: -163.340 flat angles C4'-P-C4' energy: -199.007 flat angles P-C4'-P energy: -125.376 tors. eta vs tors. theta energy: -250.409 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -2803.437099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.437099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.868601 (E_RNA) where: Base-Base interactions energy: -1937.257 where: short stacking energy: -864.585 Base-Backbone interact. energy: -2.059 local terms energy: -864.552551 where: bonds (distance) C4'-P energy: -170.329 bonds (distance) P-C4' energy: -163.877 flat angles C4'-P-C4' energy: -173.476 flat angles P-C4'-P energy: -113.426 tors. eta vs tors. theta energy: -243.444 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: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -2677.900884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.900884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.404710 (E_RNA) where: Base-Base interactions energy: -1839.059 where: short stacking energy: -783.966 Base-Backbone interact. energy: 1.728 local terms energy: -841.073994 where: bonds (distance) C4'-P energy: -159.016 bonds (distance) P-C4' energy: -157.177 flat angles C4'-P-C4' energy: -179.028 flat angles P-C4'-P energy: -121.601 tors. eta vs tors. theta energy: -224.251 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: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -2475.955361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.955361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.460862 (E_RNA) where: Base-Base interactions energy: -1717.290 where: short stacking energy: -738.856 Base-Backbone interact. energy: -4.628 local terms energy: -754.542633 where: bonds (distance) C4'-P energy: -153.122 bonds (distance) P-C4' energy: -143.996 flat angles C4'-P-C4' energy: -178.630 flat angles P-C4'-P energy: -102.316 tors. eta vs tors. theta energy: -176.479 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: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -2420.932505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.932505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.240252 (E_RNA) where: Base-Base interactions energy: -1693.055 where: short stacking energy: -741.475 Base-Backbone interact. energy: -2.137 local terms energy: -726.048486 where: bonds (distance) C4'-P energy: -128.636 bonds (distance) P-C4' energy: -149.699 flat angles C4'-P-C4' energy: -174.310 flat angles P-C4'-P energy: -94.922 tors. eta vs tors. theta energy: -178.481 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: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -2266.771946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.771946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.170742 (E_RNA) where: Base-Base interactions energy: -1518.178 where: short stacking energy: -678.111 Base-Backbone interact. energy: -3.651 local terms energy: -745.341925 where: bonds (distance) C4'-P energy: -149.932 bonds (distance) P-C4' energy: -146.789 flat angles C4'-P-C4' energy: -177.458 flat angles P-C4'-P energy: -93.233 tors. eta vs tors. theta energy: -177.930 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: 7, replica: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -2017.074865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.074865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.291762 (E_RNA) where: Base-Base interactions energy: -1314.782 where: short stacking energy: -613.163 Base-Backbone interact. energy: 0.883 local terms energy: -704.391898 where: bonds (distance) C4'-P energy: -129.937 bonds (distance) P-C4' energy: -147.581 flat angles C4'-P-C4' energy: -152.716 flat angles P-C4'-P energy: -104.403 tors. eta vs tors. theta energy: -169.754 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: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1838.157675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.157675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.926827 (E_RNA) where: Base-Base interactions energy: -1221.319 where: short stacking energy: -535.623 Base-Backbone interact. energy: -1.245 local terms energy: -616.362297 where: bonds (distance) C4'-P energy: -143.514 bonds (distance) P-C4' energy: -138.892 flat angles C4'-P-C4' energy: -132.060 flat angles P-C4'-P energy: -88.163 tors. eta vs tors. theta energy: -113.734 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: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -1385.434827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.434827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.668578 (E_RNA) where: Base-Base interactions energy: -874.091 where: short stacking energy: -414.610 Base-Backbone interact. energy: -1.005 local terms energy: -510.572952 where: bonds (distance) C4'-P energy: -130.455 bonds (distance) P-C4' energy: -132.711 flat angles C4'-P-C4' energy: -104.293 flat angles P-C4'-P energy: -80.960 tors. eta vs tors. theta energy: -62.152 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: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1312.440240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.440240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.270336 (E_RNA) where: Base-Base interactions energy: -792.403 where: short stacking energy: -395.256 Base-Backbone interact. energy: -1.786 local terms energy: -519.080970 where: bonds (distance) C4'-P energy: -125.217 bonds (distance) P-C4' energy: -139.243 flat angles C4'-P-C4' energy: -134.850 flat angles P-C4'-P energy: -66.904 tors. eta vs tors. theta energy: -52.866 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: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -2933.064956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2933.064956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2934.543493 (E_RNA) where: Base-Base interactions energy: -2026.541 where: short stacking energy: -864.917 Base-Backbone interact. energy: -3.476 local terms energy: -904.526859 where: bonds (distance) C4'-P energy: -170.633 bonds (distance) P-C4' energy: -176.571 flat angles C4'-P-C4' energy: -188.271 flat angles P-C4'-P energy: -126.530 tors. eta vs tors. theta energy: -242.522 Dist. restrs. and SS energy: 1.479 (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: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -2769.670135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.670135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.890576 (E_RNA) where: Base-Base interactions energy: -1874.977 where: short stacking energy: -860.404 Base-Backbone interact. energy: -2.811 local terms energy: -892.102824 where: bonds (distance) C4'-P energy: -173.300 bonds (distance) P-C4' energy: -164.059 flat angles C4'-P-C4' energy: -180.993 flat angles P-C4'-P energy: -131.685 tors. eta vs tors. theta energy: -242.066 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: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -2746.181924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.181924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.755280 (E_RNA) where: Base-Base interactions energy: -1909.922 where: short stacking energy: -854.771 Base-Backbone interact. energy: -2.382 local terms energy: -834.451827 where: bonds (distance) C4'-P energy: -144.339 bonds (distance) P-C4' energy: -166.836 flat angles C4'-P-C4' energy: -175.525 flat angles P-C4'-P energy: -116.562 tors. eta vs tors. theta energy: -231.189 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: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -2514.446973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.446973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.846242 (E_RNA) where: Base-Base interactions energy: -1716.385 where: short stacking energy: -762.769 Base-Backbone interact. energy: 1.668 local terms energy: -800.129380 where: bonds (distance) C4'-P energy: -149.925 bonds (distance) P-C4' energy: -168.265 flat angles C4'-P-C4' energy: -171.346 flat angles P-C4'-P energy: -111.068 tors. eta vs tors. theta energy: -199.526 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: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -2449.414062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.414062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.013711 (E_RNA) where: Base-Base interactions energy: -1686.408 where: short stacking energy: -750.207 Base-Backbone interact. energy: -2.315 local terms energy: -761.291235 where: bonds (distance) C4'-P energy: -140.386 bonds (distance) P-C4' energy: -137.312 flat angles C4'-P-C4' energy: -175.773 flat angles P-C4'-P energy: -103.294 tors. eta vs tors. theta energy: -204.526 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: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -2257.663233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.663233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.857709 (E_RNA) where: Base-Base interactions energy: -1551.876 where: short stacking energy: -664.805 Base-Backbone interact. energy: 5.641 local terms energy: -711.622071 where: bonds (distance) C4'-P energy: -144.500 bonds (distance) P-C4' energy: -147.934 flat angles C4'-P-C4' energy: -157.123 flat angles P-C4'-P energy: -100.141 tors. eta vs tors. theta energy: -161.924 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: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1846.281882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.281882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.551553 (E_RNA) where: Base-Base interactions energy: -1204.616 where: short stacking energy: -537.268 Base-Backbone interact. energy: -2.182 local terms energy: -640.753918 where: bonds (distance) C4'-P energy: -139.839 bonds (distance) P-C4' energy: -144.787 flat angles C4'-P-C4' energy: -137.035 flat angles P-C4'-P energy: -114.881 tors. eta vs tors. theta energy: -104.213 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1937.523268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.523268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.043498 (E_RNA) where: Base-Base interactions energy: -1263.290 where: short stacking energy: -576.199 Base-Backbone interact. energy: -1.854 local terms energy: -672.899370 where: bonds (distance) C4'-P energy: -160.345 bonds (distance) P-C4' energy: -146.973 flat angles C4'-P-C4' energy: -134.769 flat angles P-C4'-P energy: -89.026 tors. eta vs tors. theta energy: -141.786 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: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -1380.507117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.507117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.636258 (E_RNA) where: Base-Base interactions energy: -856.383 where: short stacking energy: -418.726 Base-Backbone interact. energy: -5.388 local terms energy: -519.865980 where: bonds (distance) C4'-P energy: -130.810 bonds (distance) P-C4' energy: -117.637 flat angles C4'-P-C4' energy: -117.133 flat angles P-C4'-P energy: -97.286 tors. eta vs tors. theta energy: -57.000 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: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1242.315235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.315235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.137194 (E_RNA) where: Base-Base interactions energy: -756.968 where: short stacking energy: -345.795 Base-Backbone interact. energy: 0.540 local terms energy: -486.709237 where: bonds (distance) C4'-P energy: -122.142 bonds (distance) P-C4' energy: -124.645 flat angles C4'-P-C4' energy: -124.615 flat angles P-C4'-P energy: -81.868 tors. eta vs tors. theta energy: -33.440 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: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -2922.447784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2922.447784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.624433 (E_RNA) where: Base-Base interactions energy: -2048.348 where: short stacking energy: -890.154 Base-Backbone interact. energy: -1.137 local terms energy: -874.138664 where: bonds (distance) C4'-P energy: -167.913 bonds (distance) P-C4' energy: -162.775 flat angles C4'-P-C4' energy: -179.921 flat angles P-C4'-P energy: -116.920 tors. eta vs tors. theta energy: -246.610 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: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -2806.741100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.741100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.033403 (E_RNA) where: Base-Base interactions energy: -1931.834 where: short stacking energy: -861.858 Base-Backbone interact. energy: -0.621 local terms energy: -874.578255 where: bonds (distance) C4'-P energy: -167.465 bonds (distance) P-C4' energy: -153.016 flat angles C4'-P-C4' energy: -187.639 flat angles P-C4'-P energy: -132.308 tors. eta vs tors. theta energy: -234.150 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: 149 Temperature: 1.000000 Total energy: -2737.880599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.880599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.149492 (E_RNA) where: Base-Base interactions energy: -1878.114 where: short stacking energy: -801.168 Base-Backbone interact. energy: -2.217 local terms energy: -857.818070 where: bonds (distance) C4'-P energy: -157.145 bonds (distance) P-C4' energy: -166.723 flat angles C4'-P-C4' energy: -185.553 flat angles P-C4'-P energy: -124.825 tors. eta vs tors. theta energy: -223.572 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: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -2566.801197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.801197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.323374 (E_RNA) where: Base-Base interactions energy: -1784.911 where: short stacking energy: -787.232 Base-Backbone interact. energy: -2.516 local terms energy: -779.896073 where: bonds (distance) C4'-P energy: -135.428 bonds (distance) P-C4' energy: -153.808 flat angles C4'-P-C4' energy: -176.748 flat angles P-C4'-P energy: -110.840 tors. eta vs tors. theta energy: -203.073 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: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -2412.831821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.831821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.738076 (E_RNA) where: Base-Base interactions energy: -1678.263 where: short stacking energy: -718.718 Base-Backbone interact. energy: -5.457 local terms energy: -730.018037 where: bonds (distance) C4'-P energy: -155.011 bonds (distance) P-C4' energy: -135.854 flat angles C4'-P-C4' energy: -153.542 flat angles P-C4'-P energy: -107.275 tors. eta vs tors. theta energy: -178.337 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: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -2217.784995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.784995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.414853 (E_RNA) where: Base-Base interactions energy: -1514.285 where: short stacking energy: -689.828 Base-Backbone interact. energy: -1.885 local terms energy: -702.244964 where: bonds (distance) C4'-P energy: -135.808 bonds (distance) P-C4' energy: -127.513 flat angles C4'-P-C4' energy: -159.266 flat angles P-C4'-P energy: -96.807 tors. eta vs tors. theta energy: -182.851 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: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1898.217597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.217597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.207206 (E_RNA) where: Base-Base interactions energy: -1225.562 where: short stacking energy: -579.524 Base-Backbone interact. energy: -0.180 local terms energy: -673.465125 where: bonds (distance) C4'-P energy: -134.762 bonds (distance) P-C4' energy: -148.847 flat angles C4'-P-C4' energy: -142.154 flat angles P-C4'-P energy: -110.920 tors. eta vs tors. theta energy: -136.782 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: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -1871.063149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.063149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.783733 (E_RNA) where: Base-Base interactions energy: -1259.573 where: short stacking energy: -579.144 Base-Backbone interact. energy: 4.237 local terms energy: -616.447875 where: bonds (distance) C4'-P energy: -120.475 bonds (distance) P-C4' energy: -136.329 flat angles C4'-P-C4' energy: -162.638 flat angles P-C4'-P energy: -84.178 tors. eta vs tors. theta energy: -112.827 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: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1431.942416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.942416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.547235 (E_RNA) where: Base-Base interactions energy: -878.593 where: short stacking energy: -440.943 Base-Backbone interact. energy: 0.072 local terms energy: -554.026248 where: bonds (distance) C4'-P energy: -123.595 bonds (distance) P-C4' energy: -131.005 flat angles C4'-P-C4' energy: -139.536 flat angles P-C4'-P energy: -81.026 tors. eta vs tors. theta energy: -78.864 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: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1310.774752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.774752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.353147 (E_RNA) where: Base-Base interactions energy: -781.376 where: short stacking energy: -384.036 Base-Backbone interact. energy: 5.663 local terms energy: -535.639735 where: bonds (distance) C4'-P energy: -125.376 bonds (distance) P-C4' energy: -137.927 flat angles C4'-P-C4' energy: -123.522 flat angles P-C4'-P energy: -79.989 tors. eta vs tors. theta energy: -68.826 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: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -2937.814083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2937.814083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2938.495748 (E_RNA) where: Base-Base interactions energy: -2040.799 where: short stacking energy: -884.529 Base-Backbone interact. energy: -4.378 local terms energy: -893.319286 where: bonds (distance) C4'-P energy: -173.682 bonds (distance) P-C4' energy: -170.438 flat angles C4'-P-C4' energy: -177.628 flat angles P-C4'-P energy: -130.067 tors. eta vs tors. theta energy: -241.505 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: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -2788.228831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.228831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.192085 (E_RNA) where: Base-Base interactions energy: -1914.003 where: short stacking energy: -851.305 Base-Backbone interact. energy: -2.187 local terms energy: -873.001986 where: bonds (distance) C4'-P energy: -168.365 bonds (distance) P-C4' energy: -160.156 flat angles C4'-P-C4' energy: -184.344 flat angles P-C4'-P energy: -118.326 tors. eta vs tors. theta energy: -241.811 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: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -2676.296422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.296422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.407228 (E_RNA) where: Base-Base interactions energy: -1880.240 where: short stacking energy: -787.276 Base-Backbone interact. energy: 0.639 local terms energy: -797.805874 where: bonds (distance) C4'-P energy: -142.000 bonds (distance) P-C4' energy: -155.497 flat angles C4'-P-C4' energy: -178.623 flat angles P-C4'-P energy: -104.605 tors. eta vs tors. theta energy: -217.081 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: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -2594.595203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.595203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.242102 (E_RNA) where: Base-Base interactions energy: -1819.202 where: short stacking energy: -813.040 Base-Backbone interact. energy: -1.662 local terms energy: -774.377719 where: bonds (distance) C4'-P energy: -131.008 bonds (distance) P-C4' energy: -138.720 flat angles C4'-P-C4' energy: -178.788 flat angles P-C4'-P energy: -98.778 tors. eta vs tors. theta energy: -227.084 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: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -2484.783509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.783509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.320061 (E_RNA) where: Base-Base interactions energy: -1718.856 where: short stacking energy: -744.770 Base-Backbone interact. energy: 0.701 local terms energy: -767.165189 where: bonds (distance) C4'-P energy: -136.737 bonds (distance) P-C4' energy: -144.849 flat angles C4'-P-C4' energy: -163.991 flat angles P-C4'-P energy: -114.994 tors. eta vs tors. theta energy: -206.595 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: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -2240.823153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.823153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.049691 (E_RNA) where: Base-Base interactions energy: -1510.080 where: short stacking energy: -684.452 Base-Backbone interact. energy: -1.833 local terms energy: -729.136998 where: bonds (distance) C4'-P energy: -132.754 bonds (distance) P-C4' energy: -148.590 flat angles C4'-P-C4' energy: -157.169 flat angles P-C4'-P energy: -103.838 tors. eta vs tors. theta energy: -186.786 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: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1899.923036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.923036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.849958 (E_RNA) where: Base-Base interactions energy: -1261.956 where: short stacking energy: -571.156 Base-Backbone interact. energy: -1.225 local terms energy: -637.668639 where: bonds (distance) C4'-P energy: -126.039 bonds (distance) P-C4' energy: -133.705 flat angles C4'-P-C4' energy: -148.955 flat angles P-C4'-P energy: -94.561 tors. eta vs tors. theta energy: -134.408 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: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1771.569153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.569153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.287398 (E_RNA) where: Base-Base interactions energy: -1191.931 where: short stacking energy: -548.559 Base-Backbone interact. energy: 1.592 local terms energy: -581.948812 where: bonds (distance) C4'-P energy: -109.731 bonds (distance) P-C4' energy: -153.281 flat angles C4'-P-C4' energy: -134.613 flat angles P-C4'-P energy: -70.500 tors. eta vs tors. theta energy: -113.824 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: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -1455.939288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.939288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.771150 (E_RNA) where: Base-Base interactions energy: -921.479 where: short stacking energy: -444.854 Base-Backbone interact. energy: 2.283 local terms energy: -537.574953 where: bonds (distance) C4'-P energy: -133.437 bonds (distance) P-C4' energy: -127.792 flat angles C4'-P-C4' energy: -125.868 flat angles P-C4'-P energy: -78.783 tors. eta vs tors. theta energy: -71.696 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: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1308.327947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.327947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.232675 (E_RNA) where: Base-Base interactions energy: -809.842 where: short stacking energy: -373.679 Base-Backbone interact. energy: -0.753 local terms energy: -498.636996 where: bonds (distance) C4'-P energy: -119.986 bonds (distance) P-C4' energy: -140.399 flat angles C4'-P-C4' energy: -116.145 flat angles P-C4'-P energy: -83.116 tors. eta vs tors. theta energy: -38.991 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: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -2924.819757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2924.819757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2925.336678 (E_RNA) where: Base-Base interactions energy: -2009.060 where: short stacking energy: -902.641 Base-Backbone interact. energy: -2.766 local terms energy: -913.510541 where: bonds (distance) C4'-P energy: -164.316 bonds (distance) P-C4' energy: -179.976 flat angles C4'-P-C4' energy: -193.570 flat angles P-C4'-P energy: -121.132 tors. eta vs tors. theta energy: -254.517 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: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -2753.830671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.830671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.415245 (E_RNA) where: Base-Base interactions energy: -1926.750 where: short stacking energy: -829.043 Base-Backbone interact. energy: -0.745 local terms energy: -826.920725 where: bonds (distance) C4'-P energy: -144.465 bonds (distance) P-C4' energy: -171.787 flat angles C4'-P-C4' energy: -173.376 flat angles P-C4'-P energy: -111.807 tors. eta vs tors. theta energy: -225.485 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: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -2662.629971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.629971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.009973 (E_RNA) where: Base-Base interactions energy: -1841.002 where: short stacking energy: -802.995 Base-Backbone interact. energy: -0.715 local terms energy: -821.292580 where: bonds (distance) C4'-P energy: -153.837 bonds (distance) P-C4' energy: -154.733 flat angles C4'-P-C4' energy: -178.254 flat angles P-C4'-P energy: -114.892 tors. eta vs tors. theta energy: -219.576 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: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -2596.869180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.869180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.673495 (E_RNA) where: Base-Base interactions energy: -1797.842 where: short stacking energy: -809.250 Base-Backbone interact. energy: -1.421 local terms energy: -798.411172 where: bonds (distance) C4'-P energy: -152.206 bonds (distance) P-C4' energy: -149.600 flat angles C4'-P-C4' energy: -178.952 flat angles P-C4'-P energy: -107.378 tors. eta vs tors. theta energy: -210.276 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: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -2424.654593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.654593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.109710 (E_RNA) where: Base-Base interactions energy: -1695.921 where: short stacking energy: -711.356 Base-Backbone interact. energy: -1.824 local terms energy: -728.364982 where: bonds (distance) C4'-P energy: -146.509 bonds (distance) P-C4' energy: -132.387 flat angles C4'-P-C4' energy: -160.613 flat angles P-C4'-P energy: -100.529 tors. eta vs tors. theta energy: -188.326 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: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -2212.404480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.404480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.863799 (E_RNA) where: Base-Base interactions energy: -1494.498 where: short stacking energy: -637.386 Base-Backbone interact. energy: -1.497 local terms energy: -716.868862 where: bonds (distance) C4'-P energy: -144.679 bonds (distance) P-C4' energy: -156.678 flat angles C4'-P-C4' energy: -150.156 flat angles P-C4'-P energy: -94.621 tors. eta vs tors. theta energy: -170.735 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: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1979.614217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.614217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.373188 (E_RNA) where: Base-Base interactions energy: -1313.736 where: short stacking energy: -588.692 Base-Backbone interact. energy: -2.656 local terms energy: -663.981032 where: bonds (distance) C4'-P energy: -133.911 bonds (distance) P-C4' energy: -144.516 flat angles C4'-P-C4' energy: -147.809 flat angles P-C4'-P energy: -102.152 tors. eta vs tors. theta energy: -135.593 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: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1717.019441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.019441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.626630 (E_RNA) where: Base-Base interactions energy: -1081.899 where: short stacking energy: -527.007 Base-Backbone interact. energy: 1.468 local terms energy: -637.195385 where: bonds (distance) C4'-P energy: -134.792 bonds (distance) P-C4' energy: -133.249 flat angles C4'-P-C4' energy: -154.278 flat angles P-C4'-P energy: -93.170 tors. eta vs tors. theta energy: -121.706 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: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -1480.209540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.209540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.122011 (E_RNA) where: Base-Base interactions energy: -940.905 where: short stacking energy: -437.875 Base-Backbone interact. energy: 1.320 local terms energy: -541.536507 where: bonds (distance) C4'-P energy: -135.035 bonds (distance) P-C4' energy: -130.863 flat angles C4'-P-C4' energy: -135.964 flat angles P-C4'-P energy: -76.075 tors. eta vs tors. theta energy: -63.601 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: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -1286.193765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.193765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.858165 (E_RNA) where: Base-Base interactions energy: -755.429 where: short stacking energy: -378.024 Base-Backbone interact. energy: -1.435 local terms energy: -531.994961 where: bonds (distance) C4'-P energy: -103.774 bonds (distance) P-C4' energy: -146.592 flat angles C4'-P-C4' energy: -155.692 flat angles P-C4'-P energy: -59.715 tors. eta vs tors. theta energy: -66.222 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -2926.129265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2926.129265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2927.063405 (E_RNA) where: Base-Base interactions energy: -2015.919 where: short stacking energy: -902.903 Base-Backbone interact. energy: -0.966 local terms energy: -910.178672 where: bonds (distance) C4'-P energy: -164.919 bonds (distance) P-C4' energy: -170.405 flat angles C4'-P-C4' energy: -193.727 flat angles P-C4'-P energy: -126.823 tors. eta vs tors. theta energy: -254.304 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: 2, replica: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -2790.963916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.963916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.399496 (E_RNA) where: Base-Base interactions energy: -1918.410 where: short stacking energy: -849.356 Base-Backbone interact. energy: 3.839 local terms energy: -876.828898 where: bonds (distance) C4'-P energy: -163.903 bonds (distance) P-C4' energy: -166.342 flat angles C4'-P-C4' energy: -177.468 flat angles P-C4'-P energy: -122.503 tors. eta vs tors. theta energy: -246.613 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: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -2682.979105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.979105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.482406 (E_RNA) where: Base-Base interactions energy: -1853.026 where: short stacking energy: -813.483 Base-Backbone interact. energy: -2.689 local terms energy: -827.767543 where: bonds (distance) C4'-P energy: -158.791 bonds (distance) P-C4' energy: -154.182 flat angles C4'-P-C4' energy: -170.163 flat angles P-C4'-P energy: -110.339 tors. eta vs tors. theta energy: -234.292 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: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -2654.698973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.698973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.536912 (E_RNA) where: Base-Base interactions energy: -1814.622 where: short stacking energy: -811.027 Base-Backbone interact. energy: -3.388 local terms energy: -837.526926 where: bonds (distance) C4'-P energy: -157.656 bonds (distance) P-C4' energy: -161.090 flat angles C4'-P-C4' energy: -169.854 flat angles P-C4'-P energy: -119.857 tors. eta vs tors. theta energy: -229.070 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: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -2428.876154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.876154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.356829 (E_RNA) where: Base-Base interactions energy: -1663.594 where: short stacking energy: -718.251 Base-Backbone interact. energy: -3.824 local terms energy: -761.938874 where: bonds (distance) C4'-P energy: -137.056 bonds (distance) P-C4' energy: -161.486 flat angles C4'-P-C4' energy: -171.190 flat angles P-C4'-P energy: -107.472 tors. eta vs tors. theta energy: -184.734 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: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -2247.297499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.297499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.178558 (E_RNA) where: Base-Base interactions energy: -1499.544 where: short stacking energy: -685.255 Base-Backbone interact. energy: 0.136 local terms energy: -749.770792 where: bonds (distance) C4'-P energy: -130.623 bonds (distance) P-C4' energy: -155.578 flat angles C4'-P-C4' energy: -168.443 flat angles P-C4'-P energy: -106.178 tors. eta vs tors. theta energy: -188.948 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1916.797884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.797884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.415833 (E_RNA) where: Base-Base interactions energy: -1267.578 where: short stacking energy: -578.286 Base-Backbone interact. energy: -2.789 local terms energy: -647.049061 where: bonds (distance) C4'-P energy: -131.595 bonds (distance) P-C4' energy: -146.845 flat angles C4'-P-C4' energy: -156.208 flat angles P-C4'-P energy: -79.420 tors. eta vs tors. theta energy: -132.981 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: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1703.819325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.819325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.746365 (E_RNA) where: Base-Base interactions energy: -1099.502 where: short stacking energy: -517.316 Base-Backbone interact. energy: 2.955 local terms energy: -608.199223 where: bonds (distance) C4'-P energy: -127.895 bonds (distance) P-C4' energy: -144.588 flat angles C4'-P-C4' energy: -142.163 flat angles P-C4'-P energy: -90.481 tors. eta vs tors. theta energy: -103.073 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: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -1541.148130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.148130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.788416 (E_RNA) where: Base-Base interactions energy: -996.822 where: short stacking energy: -480.506 Base-Backbone interact. energy: -0.993 local terms energy: -543.973881 where: bonds (distance) C4'-P energy: -111.561 bonds (distance) P-C4' energy: -137.295 flat angles C4'-P-C4' energy: -132.448 flat angles P-C4'-P energy: -70.500 tors. eta vs tors. theta energy: -92.169 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: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1270.875229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.875229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.364325 (E_RNA) where: Base-Base interactions energy: -792.643 where: short stacking energy: -369.141 Base-Backbone interact. energy: 2.356 local terms energy: -481.077585 where: bonds (distance) C4'-P energy: -125.946 bonds (distance) P-C4' energy: -124.654 flat angles C4'-P-C4' energy: -120.722 flat angles P-C4'-P energy: -62.112 tors. eta vs tors. theta energy: -47.643 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: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -2942.468418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2942.468418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2944.126395 (E_RNA) where: Base-Base interactions energy: -2015.355 where: short stacking energy: -890.979 Base-Backbone interact. energy: -4.653 local terms energy: -924.118126 where: bonds (distance) C4'-P energy: -165.979 bonds (distance) P-C4' energy: -172.626 flat angles C4'-P-C4' energy: -196.526 flat angles P-C4'-P energy: -131.144 tors. eta vs tors. theta energy: -257.843 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -2763.646141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.646141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.204788 (E_RNA) where: Base-Base interactions energy: -1912.829 where: short stacking energy: -845.309 Base-Backbone interact. energy: -3.471 local terms energy: -847.904606 where: bonds (distance) C4'-P energy: -167.797 bonds (distance) P-C4' energy: -154.982 flat angles C4'-P-C4' energy: -191.052 flat angles P-C4'-P energy: -103.464 tors. eta vs tors. theta energy: -230.610 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: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -2725.234290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.234290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.677895 (E_RNA) where: Base-Base interactions energy: -1908.668 where: short stacking energy: -835.926 Base-Backbone interact. energy: 0.162 local terms energy: -817.171883 where: bonds (distance) C4'-P energy: -160.636 bonds (distance) P-C4' energy: -146.662 flat angles C4'-P-C4' energy: -168.452 flat angles P-C4'-P energy: -117.364 tors. eta vs tors. theta energy: -224.057 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: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -2672.916026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.916026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.056519 (E_RNA) where: Base-Base interactions energy: -1832.698 where: short stacking energy: -821.340 Base-Backbone interact. energy: -3.865 local terms energy: -837.492911 where: bonds (distance) C4'-P energy: -138.797 bonds (distance) P-C4' energy: -173.556 flat angles C4'-P-C4' energy: -181.168 flat angles P-C4'-P energy: -112.073 tors. eta vs tors. theta energy: -231.899 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -2380.231229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.231229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.444797 (E_RNA) where: Base-Base interactions energy: -1640.692 where: short stacking energy: -717.913 Base-Backbone interact. energy: -1.214 local terms energy: -738.539378 where: bonds (distance) C4'-P energy: -145.046 bonds (distance) P-C4' energy: -138.765 flat angles C4'-P-C4' energy: -165.617 flat angles P-C4'-P energy: -96.842 tors. eta vs tors. theta energy: -192.269 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: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -2162.395218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.395218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.163953 (E_RNA) where: Base-Base interactions energy: -1444.347 where: short stacking energy: -681.098 Base-Backbone interact. energy: 0.847 local terms energy: -719.663948 where: bonds (distance) C4'-P energy: -144.006 bonds (distance) P-C4' energy: -136.227 flat angles C4'-P-C4' energy: -156.345 flat angles P-C4'-P energy: -102.750 tors. eta vs tors. theta energy: -180.336 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: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1942.056554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.056554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.595873 (E_RNA) where: Base-Base interactions energy: -1314.633 where: short stacking energy: -596.860 Base-Backbone interact. energy: 2.868 local terms energy: -630.831659 where: bonds (distance) C4'-P energy: -115.754 bonds (distance) P-C4' energy: -139.296 flat angles C4'-P-C4' energy: -151.853 flat angles P-C4'-P energy: -85.246 tors. eta vs tors. theta energy: -138.683 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: 153 Temperature: 1.250000 Total energy: -1785.205813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.205813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.507173 (E_RNA) where: Base-Base interactions energy: -1162.725 where: short stacking energy: -532.672 Base-Backbone interact. energy: -2.668 local terms energy: -625.114794 where: bonds (distance) C4'-P energy: -137.468 bonds (distance) P-C4' energy: -147.550 flat angles C4'-P-C4' energy: -135.691 flat angles P-C4'-P energy: -96.863 tors. eta vs tors. theta energy: -107.542 Dist. restrs. and SS energy: 5.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -1558.622321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.622321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.700826 (E_RNA) where: Base-Base interactions energy: -1024.968 where: short stacking energy: -475.138 Base-Backbone interact. energy: -3.954 local terms energy: -530.779486 where: bonds (distance) C4'-P energy: -121.968 bonds (distance) P-C4' energy: -136.105 flat angles C4'-P-C4' energy: -125.583 flat angles P-C4'-P energy: -73.828 tors. eta vs tors. theta energy: -73.297 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: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -1302.477106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.477106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.745160 (E_RNA) where: Base-Base interactions energy: -794.315 where: short stacking energy: -353.490 Base-Backbone interact. energy: 0.637 local terms energy: -510.066974 where: bonds (distance) C4'-P energy: -132.759 bonds (distance) P-C4' energy: -142.177 flat angles C4'-P-C4' energy: -127.041 flat angles P-C4'-P energy: -76.364 tors. eta vs tors. theta energy: -31.728 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: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -2920.312868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2920.312868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2921.236575 (E_RNA) where: Base-Base interactions energy: -2019.026 where: short stacking energy: -900.854 Base-Backbone interact. energy: -0.422 local terms energy: -901.788655 where: bonds (distance) C4'-P energy: -170.789 bonds (distance) P-C4' energy: -148.763 flat angles C4'-P-C4' energy: -192.224 flat angles P-C4'-P energy: -143.239 tors. eta vs tors. theta energy: -246.774 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: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -2797.093332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.093332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.469927 (E_RNA) where: Base-Base interactions energy: -1947.063 where: short stacking energy: -839.428 Base-Backbone interact. energy: 0.385 local terms energy: -850.791039 where: bonds (distance) C4'-P energy: -145.729 bonds (distance) P-C4' energy: -164.512 flat angles C4'-P-C4' energy: -186.426 flat angles P-C4'-P energy: -122.281 tors. eta vs tors. theta energy: -231.842 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: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -2753.636140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.636140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.269211 (E_RNA) where: Base-Base interactions energy: -1892.268 where: short stacking energy: -830.475 Base-Backbone interact. energy: 1.042 local terms energy: -863.043685 where: bonds (distance) C4'-P energy: -166.608 bonds (distance) P-C4' energy: -146.327 flat angles C4'-P-C4' energy: -183.582 flat angles P-C4'-P energy: -133.079 tors. eta vs tors. theta energy: -233.448 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: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -2693.049352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.049352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.325043 (E_RNA) where: Base-Base interactions energy: -1864.718 where: short stacking energy: -814.378 Base-Backbone interact. energy: -1.982 local terms energy: -826.624460 where: bonds (distance) C4'-P energy: -155.849 bonds (distance) P-C4' energy: -156.640 flat angles C4'-P-C4' energy: -179.813 flat angles P-C4'-P energy: -113.937 tors. eta vs tors. theta energy: -220.385 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: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -2432.351880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.351880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.946659 (E_RNA) where: Base-Base interactions energy: -1667.013 where: short stacking energy: -745.524 Base-Backbone interact. energy: -2.642 local terms energy: -763.291375 where: bonds (distance) C4'-P energy: -140.690 bonds (distance) P-C4' energy: -153.279 flat angles C4'-P-C4' energy: -162.547 flat angles P-C4'-P energy: -108.868 tors. eta vs tors. theta energy: -197.907 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: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -2183.144632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.144632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.732548 (E_RNA) where: Base-Base interactions energy: -1450.318 where: short stacking energy: -664.641 Base-Backbone interact. energy: -3.932 local terms energy: -729.482306 where: bonds (distance) C4'-P energy: -146.032 bonds (distance) P-C4' energy: -155.451 flat angles C4'-P-C4' energy: -176.645 flat angles P-C4'-P energy: -100.178 tors. eta vs tors. theta energy: -151.177 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: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1925.886162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.886162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.157761 (E_RNA) where: Base-Base interactions energy: -1279.881 where: short stacking energy: -569.656 Base-Backbone interact. energy: -2.975 local terms energy: -643.301621 where: bonds (distance) C4'-P energy: -124.279 bonds (distance) P-C4' energy: -141.960 flat angles C4'-P-C4' energy: -158.899 flat angles P-C4'-P energy: -94.653 tors. eta vs tors. theta energy: -123.511 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: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1754.592734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.592734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.197050 (E_RNA) where: Base-Base interactions energy: -1132.953 where: short stacking energy: -518.330 Base-Backbone interact. energy: -1.386 local terms energy: -620.858167 where: bonds (distance) C4'-P energy: -138.512 bonds (distance) P-C4' energy: -139.223 flat angles C4'-P-C4' energy: -142.178 flat angles P-C4'-P energy: -100.361 tors. eta vs tors. theta energy: -100.584 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: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -1521.800449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.800449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.739850 (E_RNA) where: Base-Base interactions energy: -960.512 where: short stacking energy: -434.403 Base-Backbone interact. energy: 1.854 local terms energy: -564.082082 where: bonds (distance) C4'-P energy: -128.658 bonds (distance) P-C4' energy: -153.323 flat angles C4'-P-C4' energy: -122.721 flat angles P-C4'-P energy: -80.220 tors. eta vs tors. theta energy: -79.159 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: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1294.030867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.030867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.348611 (E_RNA) where: Base-Base interactions energy: -842.254 where: short stacking energy: -398.024 Base-Backbone interact. energy: -2.588 local terms energy: -449.506493 where: bonds (distance) C4'-P energy: -125.944 bonds (distance) P-C4' energy: -106.757 flat angles C4'-P-C4' energy: -109.051 flat angles P-C4'-P energy: -67.494 tors. eta vs tors. theta energy: -40.261 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: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -2943.669467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2943.669467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2944.083648 (E_RNA) where: Base-Base interactions energy: -2020.032 where: short stacking energy: -901.435 Base-Backbone interact. energy: -4.057 local terms energy: -919.994621 where: bonds (distance) C4'-P energy: -170.587 bonds (distance) P-C4' energy: -169.826 flat angles C4'-P-C4' energy: -196.765 flat angles P-C4'-P energy: -134.277 tors. eta vs tors. theta energy: -248.539 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: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -2785.058079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.058079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.357495 (E_RNA) where: Base-Base interactions energy: -1913.776 where: short stacking energy: -794.378 Base-Backbone interact. energy: -4.595 local terms energy: -866.986036 where: bonds (distance) C4'-P energy: -159.525 bonds (distance) P-C4' energy: -174.806 flat angles C4'-P-C4' energy: -184.466 flat angles P-C4'-P energy: -118.949 tors. eta vs tors. theta energy: -229.241 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: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -2765.127167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.127167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.253644 (E_RNA) where: Base-Base interactions energy: -1882.809 where: short stacking energy: -847.682 Base-Backbone interact. energy: -2.464 local terms energy: -879.981075 where: bonds (distance) C4'-P energy: -152.376 bonds (distance) P-C4' energy: -171.306 flat angles C4'-P-C4' energy: -182.531 flat angles P-C4'-P energy: -129.659 tors. eta vs tors. theta energy: -244.109 Dist. restrs. and SS energy: 0.126 (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: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -2665.830597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.830597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.322885 (E_RNA) where: Base-Base interactions energy: -1851.653 where: short stacking energy: -840.783 Base-Backbone interact. energy: -1.461 local terms energy: -813.208824 where: bonds (distance) C4'-P energy: -133.121 bonds (distance) P-C4' energy: -157.224 flat angles C4'-P-C4' energy: -186.184 flat angles P-C4'-P energy: -109.164 tors. eta vs tors. theta energy: -227.517 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: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -2370.974706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.974706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.855431 (E_RNA) where: Base-Base interactions energy: -1635.002 where: short stacking energy: -686.743 Base-Backbone interact. energy: 3.829 local terms energy: -740.682991 where: bonds (distance) C4'-P energy: -139.074 bonds (distance) P-C4' energy: -145.444 flat angles C4'-P-C4' energy: -159.709 flat angles P-C4'-P energy: -113.668 tors. eta vs tors. theta energy: -182.787 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: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -2119.667413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.667413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.362835 (E_RNA) where: Base-Base interactions energy: -1401.731 where: short stacking energy: -643.520 Base-Backbone interact. energy: -2.257 local terms energy: -716.374746 where: bonds (distance) C4'-P energy: -134.226 bonds (distance) P-C4' energy: -152.653 flat angles C4'-P-C4' energy: -170.512 flat angles P-C4'-P energy: -95.564 tors. eta vs tors. theta energy: -163.420 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: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -2006.960330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.960330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.057444 (E_RNA) where: Base-Base interactions energy: -1337.977 where: short stacking energy: -622.692 Base-Backbone interact. energy: -0.680 local terms energy: -669.401105 where: bonds (distance) C4'-P energy: -131.315 bonds (distance) P-C4' energy: -139.218 flat angles C4'-P-C4' energy: -152.989 flat angles P-C4'-P energy: -101.704 tors. eta vs tors. theta energy: -144.176 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: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1773.147664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.147664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.848625 (E_RNA) where: Base-Base interactions energy: -1172.307 where: short stacking energy: -540.002 Base-Backbone interact. energy: -3.155 local terms energy: -598.386657 where: bonds (distance) C4'-P energy: -126.491 bonds (distance) P-C4' energy: -140.977 flat angles C4'-P-C4' energy: -143.034 flat angles P-C4'-P energy: -74.317 tors. eta vs tors. theta energy: -113.567 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: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1532.842514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.842514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.849614 (E_RNA) where: Base-Base interactions energy: -991.344 where: short stacking energy: -478.757 Base-Backbone interact. energy: 0.429 local terms energy: -542.934589 where: bonds (distance) C4'-P energy: -114.242 bonds (distance) P-C4' energy: -140.264 flat angles C4'-P-C4' energy: -125.162 flat angles P-C4'-P energy: -66.798 tors. eta vs tors. theta energy: -96.468 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: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1263.596567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.596567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.288310 (E_RNA) where: Base-Base interactions energy: -779.255 where: short stacking energy: -366.981 Base-Backbone interact. energy: 3.190 local terms energy: -488.223091 where: bonds (distance) C4'-P energy: -124.722 bonds (distance) P-C4' energy: -118.215 flat angles C4'-P-C4' energy: -138.427 flat angles P-C4'-P energy: -57.093 tors. eta vs tors. theta energy: -49.765 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: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -2929.190197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2929.190197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2929.914956 (E_RNA) where: Base-Base interactions energy: -2020.940 where: short stacking energy: -887.309 Base-Backbone interact. energy: -3.319 local terms energy: -905.656447 where: bonds (distance) C4'-P energy: -161.359 bonds (distance) P-C4' energy: -167.731 flat angles C4'-P-C4' energy: -195.436 flat angles P-C4'-P energy: -125.215 tors. eta vs tors. theta energy: -255.916 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: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -2771.033658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.033658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.505191 (E_RNA) where: Base-Base interactions energy: -1921.632 where: short stacking energy: -831.456 Base-Backbone interact. energy: 0.824 local terms energy: -850.697033 where: bonds (distance) C4'-P energy: -154.506 bonds (distance) P-C4' energy: -164.886 flat angles C4'-P-C4' energy: -185.917 flat angles P-C4'-P energy: -121.072 tors. eta vs tors. theta energy: -224.316 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: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -2773.271207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.271207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.591515 (E_RNA) where: Base-Base interactions energy: -1919.514 where: short stacking energy: -858.642 Base-Backbone interact. energy: -2.745 local terms energy: -851.332632 where: bonds (distance) C4'-P energy: -145.427 bonds (distance) P-C4' energy: -150.828 flat angles C4'-P-C4' energy: -193.256 flat angles P-C4'-P energy: -121.394 tors. eta vs tors. theta energy: -240.428 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: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -2615.737444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.737444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.143959 (E_RNA) where: Base-Base interactions energy: -1830.881 where: short stacking energy: -783.930 Base-Backbone interact. energy: 1.816 local terms energy: -787.078953 where: bonds (distance) C4'-P energy: -146.413 bonds (distance) P-C4' energy: -153.748 flat angles C4'-P-C4' energy: -161.408 flat angles P-C4'-P energy: -115.383 tors. eta vs tors. theta energy: -210.127 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: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -2372.672205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.672205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.494594 (E_RNA) where: Base-Base interactions energy: -1650.901 where: short stacking energy: -715.479 Base-Backbone interact. energy: -2.142 local terms energy: -720.452165 where: bonds (distance) C4'-P energy: -128.949 bonds (distance) P-C4' energy: -152.756 flat angles C4'-P-C4' energy: -156.404 flat angles P-C4'-P energy: -98.783 tors. eta vs tors. theta energy: -183.560 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: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -2127.689622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.689622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.179292 (E_RNA) where: Base-Base interactions energy: -1403.587 where: short stacking energy: -611.055 Base-Backbone interact. energy: -4.413 local terms energy: -720.179078 where: bonds (distance) C4'-P energy: -138.301 bonds (distance) P-C4' energy: -162.042 flat angles C4'-P-C4' energy: -159.576 flat angles P-C4'-P energy: -102.987 tors. eta vs tors. theta energy: -157.274 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: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1995.347675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.347675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.800668 (E_RNA) where: Base-Base interactions energy: -1335.912 where: short stacking energy: -613.609 Base-Backbone interact. energy: -0.217 local terms energy: -659.671772 where: bonds (distance) C4'-P energy: -147.570 bonds (distance) P-C4' energy: -124.075 flat angles C4'-P-C4' energy: -156.135 flat angles P-C4'-P energy: -98.526 tors. eta vs tors. theta energy: -133.365 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: 156 Temperature: 1.250000 Total energy: -1755.690249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.690249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.500409 (E_RNA) where: Base-Base interactions energy: -1147.580 where: short stacking energy: -531.460 Base-Backbone interact. energy: -4.318 local terms energy: -604.601959 where: bonds (distance) C4'-P energy: -133.784 bonds (distance) P-C4' energy: -144.519 flat angles C4'-P-C4' energy: -134.920 flat angles P-C4'-P energy: -71.519 tors. eta vs tors. theta energy: -119.859 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: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -1560.085659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.085659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.634192 (E_RNA) where: Base-Base interactions energy: -1019.373 where: short stacking energy: -460.927 Base-Backbone interact. energy: 0.927 local terms energy: -543.188400 where: bonds (distance) C4'-P energy: -124.045 bonds (distance) P-C4' energy: -140.699 flat angles C4'-P-C4' energy: -126.108 flat angles P-C4'-P energy: -66.808 tors. eta vs tors. theta energy: -85.529 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: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1307.851514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.851514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.896382 (E_RNA) where: Base-Base interactions energy: -807.420 where: short stacking energy: -380.549 Base-Backbone interact. energy: -2.148 local terms energy: -499.327796 where: bonds (distance) C4'-P energy: -149.960 bonds (distance) P-C4' energy: -128.144 flat angles C4'-P-C4' energy: -122.750 flat angles P-C4'-P energy: -70.421 tors. eta vs tors. theta energy: -28.054 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: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -2939.432822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2939.432822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2941.211226 (E_RNA) where: Base-Base interactions energy: -2033.413 where: short stacking energy: -890.738 Base-Backbone interact. energy: -4.077 local terms energy: -903.721109 where: bonds (distance) C4'-P energy: -164.218 bonds (distance) P-C4' energy: -170.923 flat angles C4'-P-C4' energy: -194.715 flat angles P-C4'-P energy: -121.873 tors. eta vs tors. theta energy: -251.992 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -2848.998369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2848.998369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2849.174906 (E_RNA) where: Base-Base interactions energy: -1980.828 where: short stacking energy: -863.505 Base-Backbone interact. energy: -4.958 local terms energy: -863.388598 where: bonds (distance) C4'-P energy: -146.274 bonds (distance) P-C4' energy: -159.592 flat angles C4'-P-C4' energy: -183.780 flat angles P-C4'-P energy: -134.521 tors. eta vs tors. theta energy: -239.221 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: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -2782.639622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.639622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.145608 (E_RNA) where: Base-Base interactions energy: -1941.760 where: short stacking energy: -864.325 Base-Backbone interact. energy: -4.747 local terms energy: -836.639191 where: bonds (distance) C4'-P energy: -149.427 bonds (distance) P-C4' energy: -150.552 flat angles C4'-P-C4' energy: -178.672 flat angles P-C4'-P energy: -129.143 tors. eta vs tors. theta energy: -228.845 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: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -2627.095276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.095276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.005603 (E_RNA) where: Base-Base interactions energy: -1810.008 where: short stacking energy: -794.197 Base-Backbone interact. energy: -2.877 local terms energy: -815.120452 where: bonds (distance) C4'-P energy: -157.610 bonds (distance) P-C4' energy: -163.633 flat angles C4'-P-C4' energy: -166.104 flat angles P-C4'-P energy: -116.039 tors. eta vs tors. theta energy: -211.735 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: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -2423.361156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.361156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.808965 (E_RNA) where: Base-Base interactions energy: -1627.647 where: short stacking energy: -706.560 Base-Backbone interact. energy: -1.837 local terms energy: -794.324941 where: bonds (distance) C4'-P energy: -156.530 bonds (distance) P-C4' energy: -165.519 flat angles C4'-P-C4' energy: -176.460 flat angles P-C4'-P energy: -107.932 tors. eta vs tors. theta energy: -187.884 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: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -2121.098685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.098685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.782577 (E_RNA) where: Base-Base interactions energy: -1398.137 where: short stacking energy: -639.332 Base-Backbone interact. energy: -0.833 local terms energy: -722.812733 where: bonds (distance) C4'-P energy: -128.912 bonds (distance) P-C4' energy: -150.535 flat angles C4'-P-C4' energy: -170.327 flat angles P-C4'-P energy: -111.564 tors. eta vs tors. theta energy: -161.475 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: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1994.018439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.018439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.324706 (E_RNA) where: Base-Base interactions energy: -1308.910 where: short stacking energy: -603.937 Base-Backbone interact. energy: 3.636 local terms energy: -690.050584 where: bonds (distance) C4'-P energy: -125.548 bonds (distance) P-C4' energy: -162.224 flat angles C4'-P-C4' energy: -160.349 flat angles P-C4'-P energy: -103.114 tors. eta vs tors. theta energy: -138.816 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: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1785.170352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.170352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.847394 (E_RNA) where: Base-Base interactions energy: -1176.369 where: short stacking energy: -520.895 Base-Backbone interact. energy: -0.104 local terms energy: -609.373939 where: bonds (distance) C4'-P energy: -118.335 bonds (distance) P-C4' energy: -163.543 flat angles C4'-P-C4' energy: -126.302 flat angles P-C4'-P energy: -89.385 tors. eta vs tors. theta energy: -111.810 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: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -1646.378755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.378755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.212983 (E_RNA) where: Base-Base interactions energy: -1057.977 where: short stacking energy: -475.416 Base-Backbone interact. energy: 2.199 local terms energy: -593.434762 where: bonds (distance) C4'-P energy: -132.376 bonds (distance) P-C4' energy: -130.670 flat angles C4'-P-C4' energy: -149.590 flat angles P-C4'-P energy: -94.175 tors. eta vs tors. theta energy: -86.623 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -1250.534022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.534022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.888021 (E_RNA) where: Base-Base interactions energy: -750.858 where: short stacking energy: -350.621 Base-Backbone interact. energy: 3.399 local terms energy: -503.429419 where: bonds (distance) C4'-P energy: -128.539 bonds (distance) P-C4' energy: -141.292 flat angles C4'-P-C4' energy: -125.802 flat angles P-C4'-P energy: -84.129 tors. eta vs tors. theta energy: -23.668 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: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -2893.047817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2893.047817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2894.076240 (E_RNA) where: Base-Base interactions energy: -1998.112 where: short stacking energy: -886.681 Base-Backbone interact. energy: -0.935 local terms energy: -895.029950 where: bonds (distance) C4'-P energy: -171.673 bonds (distance) P-C4' energy: -159.924 flat angles C4'-P-C4' energy: -190.268 flat angles P-C4'-P energy: -126.231 tors. eta vs tors. theta energy: -246.935 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: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -2822.927131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2822.927131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.120938 (E_RNA) where: Base-Base interactions energy: -1957.979 where: short stacking energy: -827.408 Base-Backbone interact. energy: -6.430 local terms energy: -858.711463 where: bonds (distance) C4'-P energy: -159.042 bonds (distance) P-C4' energy: -154.499 flat angles C4'-P-C4' energy: -191.933 flat angles P-C4'-P energy: -119.444 tors. eta vs tors. theta energy: -233.794 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: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -2807.591203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.591203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.825669 (E_RNA) where: Base-Base interactions energy: -1928.965 where: short stacking energy: -868.586 Base-Backbone interact. energy: -0.637 local terms energy: -878.223372 where: bonds (distance) C4'-P energy: -159.818 bonds (distance) P-C4' energy: -147.584 flat angles C4'-P-C4' energy: -189.964 flat angles P-C4'-P energy: -132.193 tors. eta vs tors. theta energy: -248.664 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: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -2624.454933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.454933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.606047 (E_RNA) where: Base-Base interactions energy: -1811.939 where: short stacking energy: -787.490 Base-Backbone interact. energy: -5.079 local terms energy: -807.588205 where: bonds (distance) C4'-P energy: -149.176 bonds (distance) P-C4' energy: -168.623 flat angles C4'-P-C4' energy: -165.447 flat angles P-C4'-P energy: -111.963 tors. eta vs tors. theta energy: -212.381 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: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -2395.958608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.958608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.314984 (E_RNA) where: Base-Base interactions energy: -1665.108 where: short stacking energy: -700.265 Base-Backbone interact. energy: -1.355 local terms energy: -729.852324 where: bonds (distance) C4'-P energy: -148.222 bonds (distance) P-C4' energy: -139.401 flat angles C4'-P-C4' energy: -165.621 flat angles P-C4'-P energy: -94.416 tors. eta vs tors. theta energy: -182.193 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: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -2091.244317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.244317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.702224 (E_RNA) where: Base-Base interactions energy: -1407.726 where: short stacking energy: -615.729 Base-Backbone interact. energy: -0.295 local terms energy: -683.680826 where: bonds (distance) C4'-P energy: -137.855 bonds (distance) P-C4' energy: -146.756 flat angles C4'-P-C4' energy: -175.231 flat angles P-C4'-P energy: -93.747 tors. eta vs tors. theta energy: -130.091 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: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -2003.881949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.881949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.244177 (E_RNA) where: Base-Base interactions energy: -1307.970 where: short stacking energy: -575.766 Base-Backbone interact. energy: -2.340 local terms energy: -693.933838 where: bonds (distance) C4'-P energy: -138.128 bonds (distance) P-C4' energy: -153.281 flat angles C4'-P-C4' energy: -170.360 flat angles P-C4'-P energy: -109.787 tors. eta vs tors. theta energy: -122.378 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: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1834.616547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.616547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.241864 (E_RNA) where: Base-Base interactions energy: -1219.263 where: short stacking energy: -553.702 Base-Backbone interact. energy: 1.735 local terms energy: -617.714011 where: bonds (distance) C4'-P energy: -127.116 bonds (distance) P-C4' energy: -121.955 flat angles C4'-P-C4' energy: -152.671 flat angles P-C4'-P energy: -79.772 tors. eta vs tors. theta energy: -136.200 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: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1682.743876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.743876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.531365 (E_RNA) where: Base-Base interactions energy: -1103.849 where: short stacking energy: -476.041 Base-Backbone interact. energy: 0.690 local terms energy: -580.372489 where: bonds (distance) C4'-P energy: -124.214 bonds (distance) P-C4' energy: -133.614 flat angles C4'-P-C4' energy: -140.476 flat angles P-C4'-P energy: -100.390 tors. eta vs tors. theta energy: -81.678 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1294.063397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.063397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.892417 (E_RNA) where: Base-Base interactions energy: -797.722 where: short stacking energy: -398.277 Base-Backbone interact. energy: -1.005 local terms energy: -496.166036 where: bonds (distance) C4'-P energy: -126.826 bonds (distance) P-C4' energy: -144.410 flat angles C4'-P-C4' energy: -116.062 flat angles P-C4'-P energy: -69.832 tors. eta vs tors. theta energy: -39.037 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: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -2902.666749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2902.666749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2903.418627 (E_RNA) where: Base-Base interactions energy: -1995.065 where: short stacking energy: -846.700 Base-Backbone interact. energy: -2.684 local terms energy: -905.670006 where: bonds (distance) C4'-P energy: -164.581 bonds (distance) P-C4' energy: -176.746 flat angles C4'-P-C4' energy: -195.061 flat angles P-C4'-P energy: -119.169 tors. eta vs tors. theta energy: -250.113 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: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -2843.238296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2843.238296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2843.793184 (E_RNA) where: Base-Base interactions energy: -1947.031 where: short stacking energy: -830.768 Base-Backbone interact. energy: -3.950 local terms energy: -892.812256 where: bonds (distance) C4'-P energy: -178.799 bonds (distance) P-C4' energy: -167.598 flat angles C4'-P-C4' energy: -187.734 flat angles P-C4'-P energy: -132.707 tors. eta vs tors. theta energy: -225.974 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: 159 Temperature: 1.000000 Total energy: -2771.505760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.505760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.759960 (E_RNA) where: Base-Base interactions energy: -1943.413 where: short stacking energy: -855.759 Base-Backbone interact. energy: 0.323 local terms energy: -828.669791 where: bonds (distance) C4'-P energy: -154.227 bonds (distance) P-C4' energy: -147.283 flat angles C4'-P-C4' energy: -171.568 flat angles P-C4'-P energy: -119.584 tors. eta vs tors. theta energy: -236.007 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: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -2580.697499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.697499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.104359 (E_RNA) where: Base-Base interactions energy: -1788.774 where: short stacking energy: -765.726 Base-Backbone interact. energy: 4.292 local terms energy: -796.622569 where: bonds (distance) C4'-P energy: -153.968 bonds (distance) P-C4' energy: -152.881 flat angles C4'-P-C4' energy: -172.940 flat angles P-C4'-P energy: -103.510 tors. eta vs tors. theta energy: -213.323 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: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -2417.874498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.874498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.327546 (E_RNA) where: Base-Base interactions energy: -1659.928 where: short stacking energy: -726.789 Base-Backbone interact. energy: -0.125 local terms energy: -758.274638 where: bonds (distance) C4'-P energy: -132.823 bonds (distance) P-C4' energy: -153.729 flat angles C4'-P-C4' energy: -174.690 flat angles P-C4'-P energy: -103.586 tors. eta vs tors. theta energy: -193.446 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: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -2104.699654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.699654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.063208 (E_RNA) where: Base-Base interactions energy: -1417.153 where: short stacking energy: -627.376 Base-Backbone interact. energy: 0.093 local terms energy: -689.003320 where: bonds (distance) C4'-P energy: -127.734 bonds (distance) P-C4' energy: -154.518 flat angles C4'-P-C4' energy: -145.215 flat angles P-C4'-P energy: -99.544 tors. eta vs tors. theta energy: -161.993 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -2043.439754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.439754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.714852 (E_RNA) where: Base-Base interactions energy: -1400.687 where: short stacking energy: -602.007 Base-Backbone interact. energy: -0.292 local terms energy: -642.735300 where: bonds (distance) C4'-P energy: -142.192 bonds (distance) P-C4' energy: -141.411 flat angles C4'-P-C4' energy: -129.617 flat angles P-C4'-P energy: -88.030 tors. eta vs tors. theta energy: -141.485 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: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1904.474109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.474109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.128814 (E_RNA) where: Base-Base interactions energy: -1274.635 where: short stacking energy: -579.975 Base-Backbone interact. energy: -0.545 local terms energy: -629.948895 where: bonds (distance) C4'-P energy: -116.604 bonds (distance) P-C4' energy: -129.187 flat angles C4'-P-C4' energy: -151.811 flat angles P-C4'-P energy: -89.338 tors. eta vs tors. theta energy: -143.009 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: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1662.156613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.156613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.847721 (E_RNA) where: Base-Base interactions energy: -1077.989 where: short stacking energy: -487.377 Base-Backbone interact. energy: -1.572 local terms energy: -583.286965 where: bonds (distance) C4'-P energy: -122.878 bonds (distance) P-C4' energy: -147.277 flat angles C4'-P-C4' energy: -132.825 flat angles P-C4'-P energy: -99.949 tors. eta vs tors. theta energy: -80.357 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: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1312.691350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.691350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.230138 (E_RNA) where: Base-Base interactions energy: -800.618 where: short stacking energy: -373.498 Base-Backbone interact. energy: -2.119 local terms energy: -511.493251 where: bonds (distance) C4'-P energy: -139.424 bonds (distance) P-C4' energy: -139.755 flat angles C4'-P-C4' energy: -125.851 flat angles P-C4'-P energy: -68.247 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 1.539 (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: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -2910.634219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2910.634219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2911.375986 (E_RNA) where: Base-Base interactions energy: -2011.381 where: short stacking energy: -885.955 Base-Backbone interact. energy: -3.424 local terms energy: -896.571008 where: bonds (distance) C4'-P energy: -175.744 bonds (distance) P-C4' energy: -172.077 flat angles C4'-P-C4' energy: -180.352 flat angles P-C4'-P energy: -123.717 tors. eta vs tors. theta energy: -244.681 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: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -2815.298402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2815.298402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2815.530743 (E_RNA) where: Base-Base interactions energy: -1959.679 where: short stacking energy: -848.852 Base-Backbone interact. energy: -3.261 local terms energy: -852.590638 where: bonds (distance) C4'-P energy: -151.951 bonds (distance) P-C4' energy: -163.788 flat angles C4'-P-C4' energy: -177.575 flat angles P-C4'-P energy: -128.445 tors. eta vs tors. theta energy: -230.832 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: 3, replica: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -2762.589934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.589934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.191651 (E_RNA) where: Base-Base interactions energy: -1918.497 where: short stacking energy: -845.486 Base-Backbone interact. energy: -4.532 local terms energy: -840.162890 where: bonds (distance) C4'-P energy: -163.111 bonds (distance) P-C4' energy: -155.393 flat angles C4'-P-C4' energy: -172.707 flat angles P-C4'-P energy: -121.831 tors. eta vs tors. theta energy: -227.121 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: 4, replica: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -2594.562214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.562214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.860235 (E_RNA) where: Base-Base interactions energy: -1779.573 where: short stacking energy: -782.558 Base-Backbone interact. energy: 0.725 local terms energy: -816.011653 where: bonds (distance) C4'-P energy: -139.838 bonds (distance) P-C4' energy: -161.688 flat angles C4'-P-C4' energy: -179.019 flat angles P-C4'-P energy: -122.288 tors. eta vs tors. theta energy: -213.180 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: 160 Temperature: 1.100000 Total energy: -2463.975979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.975979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.576820 (E_RNA) where: Base-Base interactions energy: -1691.386 where: short stacking energy: -745.369 Base-Backbone interact. energy: 4.344 local terms energy: -777.534961 where: bonds (distance) C4'-P energy: -137.301 bonds (distance) P-C4' energy: -145.819 flat angles C4'-P-C4' energy: -167.680 flat angles P-C4'-P energy: -122.587 tors. eta vs tors. theta energy: -204.148 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: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -2097.755547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.755547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.187158 (E_RNA) where: Base-Base interactions energy: -1381.158 where: short stacking energy: -651.915 Base-Backbone interact. energy: -4.546 local terms energy: -712.483242 where: bonds (distance) C4'-P energy: -128.600 bonds (distance) P-C4' energy: -153.917 flat angles C4'-P-C4' energy: -156.547 flat angles P-C4'-P energy: -95.945 tors. eta vs tors. theta energy: -177.474 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: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -2110.087735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.087735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.483451 (E_RNA) where: Base-Base interactions energy: -1435.915 where: short stacking energy: -630.999 Base-Backbone interact. energy: -1.307 local terms energy: -673.261542 where: bonds (distance) C4'-P energy: -141.821 bonds (distance) P-C4' energy: -143.385 flat angles C4'-P-C4' energy: -148.762 flat angles P-C4'-P energy: -91.563 tors. eta vs tors. theta energy: -147.730 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: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1902.285529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.285529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.821230 (E_RNA) where: Base-Base interactions energy: -1281.934 where: short stacking energy: -576.825 Base-Backbone interact. energy: 0.151 local terms energy: -621.038243 where: bonds (distance) C4'-P energy: -107.404 bonds (distance) P-C4' energy: -135.608 flat angles C4'-P-C4' energy: -155.809 flat angles P-C4'-P energy: -92.789 tors. eta vs tors. theta energy: -129.428 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: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -1659.592339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.592339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.898374 (E_RNA) where: Base-Base interactions energy: -1095.578 where: short stacking energy: -488.582 Base-Backbone interact. energy: 1.627 local terms energy: -566.947832 where: bonds (distance) C4'-P energy: -139.772 bonds (distance) P-C4' energy: -135.306 flat angles C4'-P-C4' energy: -145.143 flat angles P-C4'-P energy: -76.466 tors. eta vs tors. theta energy: -70.261 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: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -1350.272740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.272740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.206836 (E_RNA) where: Base-Base interactions energy: -844.574 where: short stacking energy: -390.886 Base-Backbone interact. energy: 3.563 local terms energy: -510.196004 where: bonds (distance) C4'-P energy: -114.957 bonds (distance) P-C4' energy: -142.825 flat angles C4'-P-C4' energy: -122.429 flat angles P-C4'-P energy: -62.255 tors. eta vs tors. theta energy: -67.729 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: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -2911.507571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2911.507571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.299513 (E_RNA) where: Base-Base interactions energy: -2025.073 where: short stacking energy: -889.979 Base-Backbone interact. energy: -2.280 local terms energy: -884.946099 where: bonds (distance) C4'-P energy: -173.589 bonds (distance) P-C4' energy: -149.450 flat angles C4'-P-C4' energy: -191.756 flat angles P-C4'-P energy: -129.109 tors. eta vs tors. theta energy: -241.043 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: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -2828.375820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2828.375820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2828.786990 (E_RNA) where: Base-Base interactions energy: -1982.565 where: short stacking energy: -831.501 Base-Backbone interact. energy: -1.105 local terms energy: -845.117608 where: bonds (distance) C4'-P energy: -141.478 bonds (distance) P-C4' energy: -153.635 flat angles C4'-P-C4' energy: -199.776 flat angles P-C4'-P energy: -118.951 tors. eta vs tors. theta energy: -231.278 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: 161 Temperature: 1.000000 Total energy: -2795.371398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.371398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.650151 (E_RNA) where: Base-Base interactions energy: -1928.108 where: short stacking energy: -860.935 Base-Backbone interact. energy: 3.041 local terms energy: -870.582493 where: bonds (distance) C4'-P energy: -169.015 bonds (distance) P-C4' energy: -148.526 flat angles C4'-P-C4' energy: -184.605 flat angles P-C4'-P energy: -127.355 tors. eta vs tors. theta energy: -241.081 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: 4, replica: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -2646.071330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.071330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.276726 (E_RNA) where: Base-Base interactions energy: -1827.268 where: short stacking energy: -802.671 Base-Backbone interact. energy: -0.390 local terms energy: -819.619182 where: bonds (distance) C4'-P energy: -135.182 bonds (distance) P-C4' energy: -154.833 flat angles C4'-P-C4' energy: -178.719 flat angles P-C4'-P energy: -120.203 tors. eta vs tors. theta energy: -230.682 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: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -2440.489305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.489305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.014856 (E_RNA) where: Base-Base interactions energy: -1686.576 where: short stacking energy: -737.970 Base-Backbone interact. energy: -4.455 local terms energy: -749.983941 where: bonds (distance) C4'-P energy: -151.580 bonds (distance) P-C4' energy: -147.055 flat angles C4'-P-C4' energy: -170.763 flat angles P-C4'-P energy: -91.901 tors. eta vs tors. theta energy: -188.685 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: 161 Temperature: 1.150000 Total energy: -2182.016357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.016357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.353943 (E_RNA) where: Base-Base interactions energy: -1455.267 where: short stacking energy: -624.521 Base-Backbone interact. energy: -3.385 local terms energy: -723.701470 where: bonds (distance) C4'-P energy: -145.513 bonds (distance) P-C4' energy: -164.164 flat angles C4'-P-C4' energy: -168.943 flat angles P-C4'-P energy: -99.667 tors. eta vs tors. theta energy: -145.414 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: 161 Temperature: 1.200000 Total energy: -1984.283413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.283413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.008005 (E_RNA) where: Base-Base interactions energy: -1319.044 where: short stacking energy: -588.728 Base-Backbone interact. energy: -0.464 local terms energy: -665.499960 where: bonds (distance) C4'-P energy: -146.154 bonds (distance) P-C4' energy: -134.717 flat angles C4'-P-C4' energy: -144.078 flat angles P-C4'-P energy: -88.577 tors. eta vs tors. theta energy: -151.974 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: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1883.086269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.086269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.907090 (E_RNA) where: Base-Base interactions energy: -1219.204 where: short stacking energy: -550.546 Base-Backbone interact. energy: -0.140 local terms energy: -664.563434 where: bonds (distance) C4'-P energy: -153.951 bonds (distance) P-C4' energy: -145.417 flat angles C4'-P-C4' energy: -142.463 flat angles P-C4'-P energy: -98.328 tors. eta vs tors. theta energy: -124.405 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: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1660.805274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.805274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.593488 (E_RNA) where: Base-Base interactions energy: -1087.901 where: short stacking energy: -506.765 Base-Backbone interact. energy: 2.383 local terms energy: -576.075604 where: bonds (distance) C4'-P energy: -150.177 bonds (distance) P-C4' energy: -124.666 flat angles C4'-P-C4' energy: -140.778 flat angles P-C4'-P energy: -72.541 tors. eta vs tors. theta energy: -87.914 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: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1351.516007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.516007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.815443 (E_RNA) where: Base-Base interactions energy: -834.381 where: short stacking energy: -381.178 Base-Backbone interact. energy: 7.125 local terms energy: -525.559565 where: bonds (distance) C4'-P energy: -126.045 bonds (distance) P-C4' energy: -140.479 flat angles C4'-P-C4' energy: -113.852 flat angles P-C4'-P energy: -77.400 tors. eta vs tors. theta energy: -67.783 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: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -2922.806917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2922.806917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.507250 (E_RNA) where: Base-Base interactions energy: -2007.184 where: short stacking energy: -880.861 Base-Backbone interact. energy: -2.687 local terms energy: -913.635966 where: bonds (distance) C4'-P energy: -162.137 bonds (distance) P-C4' energy: -187.928 flat angles C4'-P-C4' energy: -193.511 flat angles P-C4'-P energy: -123.847 tors. eta vs tors. theta energy: -246.213 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: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -2796.403129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.403129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.751910 (E_RNA) where: Base-Base interactions energy: -1950.022 where: short stacking energy: -834.193 Base-Backbone interact. energy: -4.094 local terms energy: -842.635102 where: bonds (distance) C4'-P energy: -148.433 bonds (distance) P-C4' energy: -160.212 flat angles C4'-P-C4' energy: -178.191 flat angles P-C4'-P energy: -138.703 tors. eta vs tors. theta energy: -217.097 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: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -2797.953480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.953480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.342982 (E_RNA) where: Base-Base interactions energy: -1931.110 where: short stacking energy: -838.672 Base-Backbone interact. energy: -1.061 local terms energy: -866.172895 where: bonds (distance) C4'-P energy: -151.004 bonds (distance) P-C4' energy: -157.242 flat angles C4'-P-C4' energy: -179.524 flat angles P-C4'-P energy: -139.024 tors. eta vs tors. theta energy: -239.378 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: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -2650.085630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.085630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.683005 (E_RNA) where: Base-Base interactions energy: -1825.512 where: short stacking energy: -800.472 Base-Backbone interact. energy: 2.413 local terms energy: -827.583805 where: bonds (distance) C4'-P energy: -145.073 bonds (distance) P-C4' energy: -157.859 flat angles C4'-P-C4' energy: -181.076 flat angles P-C4'-P energy: -123.501 tors. eta vs tors. theta energy: -220.076 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: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -2486.531786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.531786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.835091 (E_RNA) where: Base-Base interactions energy: -1669.366 where: short stacking energy: -737.984 Base-Backbone interact. energy: 2.906 local terms energy: -820.375226 where: bonds (distance) C4'-P energy: -164.298 bonds (distance) P-C4' energy: -154.056 flat angles C4'-P-C4' energy: -182.129 flat angles P-C4'-P energy: -108.456 tors. eta vs tors. theta energy: -211.436 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: 162 Temperature: 1.150000 Total energy: -2217.064237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.064237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.380517 (E_RNA) where: Base-Base interactions energy: -1553.885 where: short stacking energy: -660.943 Base-Backbone interact. energy: 5.285 local terms energy: -668.780239 where: bonds (distance) C4'-P energy: -130.957 bonds (distance) P-C4' energy: -147.586 flat angles C4'-P-C4' energy: -148.943 flat angles P-C4'-P energy: -90.113 tors. eta vs tors. theta energy: -151.181 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1874.673161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.673161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.411948 (E_RNA) where: Base-Base interactions energy: -1239.873 where: short stacking energy: -569.052 Base-Backbone interact. energy: -2.061 local terms energy: -633.478660 where: bonds (distance) C4'-P energy: -126.685 bonds (distance) P-C4' energy: -142.453 flat angles C4'-P-C4' energy: -144.935 flat angles P-C4'-P energy: -90.811 tors. eta vs tors. theta energy: -128.594 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: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1967.228943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.228943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.538343 (E_RNA) where: Base-Base interactions energy: -1311.826 where: short stacking energy: -600.994 Base-Backbone interact. energy: -2.457 local terms energy: -653.255038 where: bonds (distance) C4'-P energy: -141.579 bonds (distance) P-C4' energy: -140.610 flat angles C4'-P-C4' energy: -124.044 flat angles P-C4'-P energy: -103.924 tors. eta vs tors. theta energy: -143.098 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: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -1668.189908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.189908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.897177 (E_RNA) where: Base-Base interactions energy: -1104.476 where: short stacking energy: -461.019 Base-Backbone interact. energy: 3.559 local terms energy: -567.980159 where: bonds (distance) C4'-P energy: -123.759 bonds (distance) P-C4' energy: -137.269 flat angles C4'-P-C4' energy: -138.988 flat angles P-C4'-P energy: -93.217 tors. eta vs tors. theta energy: -74.748 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: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1392.934888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.934888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.533793 (E_RNA) where: Base-Base interactions energy: -866.669 where: short stacking energy: -384.114 Base-Backbone interact. energy: -1.943 local terms energy: -525.922306 where: bonds (distance) C4'-P energy: -134.417 bonds (distance) P-C4' energy: -141.546 flat angles C4'-P-C4' energy: -109.761 flat angles P-C4'-P energy: -87.864 tors. eta vs tors. theta energy: -52.334 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -2893.411879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2893.411879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2894.607438 (E_RNA) where: Base-Base interactions energy: -2004.170 where: short stacking energy: -873.170 Base-Backbone interact. energy: -6.044 local terms energy: -884.393022 where: bonds (distance) C4'-P energy: -174.640 bonds (distance) P-C4' energy: -161.272 flat angles C4'-P-C4' energy: -187.631 flat angles P-C4'-P energy: -124.116 tors. eta vs tors. theta energy: -236.734 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: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -2799.203114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.203114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2799.484451 (E_RNA) where: Base-Base interactions energy: -1956.631 where: short stacking energy: -827.048 Base-Backbone interact. energy: -4.308 local terms energy: -838.545133 where: bonds (distance) C4'-P energy: -147.039 bonds (distance) P-C4' energy: -166.012 flat angles C4'-P-C4' energy: -171.752 flat angles P-C4'-P energy: -132.570 tors. eta vs tors. theta energy: -221.173 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: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -2844.009903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2844.009903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2844.478260 (E_RNA) where: Base-Base interactions energy: -1956.181 where: short stacking energy: -884.208 Base-Backbone interact. energy: 1.034 local terms energy: -889.331445 where: bonds (distance) C4'-P energy: -163.495 bonds (distance) P-C4' energy: -151.240 flat angles C4'-P-C4' energy: -190.749 flat angles P-C4'-P energy: -125.704 tors. eta vs tors. theta energy: -258.142 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: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -2582.379509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.379509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.779918 (E_RNA) where: Base-Base interactions energy: -1803.443 where: short stacking energy: -768.416 Base-Backbone interact. energy: -3.679 local terms energy: -775.657967 where: bonds (distance) C4'-P energy: -141.807 bonds (distance) P-C4' energy: -136.375 flat angles C4'-P-C4' energy: -176.015 flat angles P-C4'-P energy: -114.813 tors. eta vs tors. theta energy: -206.648 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: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -2477.100314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.100314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.835697 (E_RNA) where: Base-Base interactions energy: -1680.334 where: short stacking energy: -756.909 Base-Backbone interact. energy: -1.453 local terms energy: -796.049475 where: bonds (distance) C4'-P energy: -141.697 bonds (distance) P-C4' energy: -152.608 flat angles C4'-P-C4' energy: -183.119 flat angles P-C4'-P energy: -111.436 tors. eta vs tors. theta energy: -207.189 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: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -2285.696294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.696294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.277045 (E_RNA) where: Base-Base interactions energy: -1541.199 where: short stacking energy: -658.575 Base-Backbone interact. energy: -0.945 local terms energy: -744.133033 where: bonds (distance) C4'-P energy: -149.907 bonds (distance) P-C4' energy: -158.783 flat angles C4'-P-C4' energy: -164.899 flat angles P-C4'-P energy: -100.310 tors. eta vs tors. theta energy: -170.233 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: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1892.157610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.157610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.387998 (E_RNA) where: Base-Base interactions energy: -1219.981 where: short stacking energy: -565.798 Base-Backbone interact. energy: -2.526 local terms energy: -669.881767 where: bonds (distance) C4'-P energy: -138.353 bonds (distance) P-C4' energy: -144.579 flat angles C4'-P-C4' energy: -148.450 flat angles P-C4'-P energy: -110.115 tors. eta vs tors. theta energy: -128.384 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: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1940.233875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.233875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.629523 (E_RNA) where: Base-Base interactions energy: -1250.851 where: short stacking energy: -562.130 Base-Backbone interact. energy: 2.246 local terms energy: -693.024700 where: bonds (distance) C4'-P energy: -147.962 bonds (distance) P-C4' energy: -152.577 flat angles C4'-P-C4' energy: -143.161 flat angles P-C4'-P energy: -108.326 tors. eta vs tors. theta energy: -140.998 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: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1687.949095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.949095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.248338 (E_RNA) where: Base-Base interactions energy: -1065.100 where: short stacking energy: -495.726 Base-Backbone interact. energy: -1.629 local terms energy: -622.520106 where: bonds (distance) C4'-P energy: -144.208 bonds (distance) P-C4' energy: -144.294 flat angles C4'-P-C4' energy: -150.099 flat angles P-C4'-P energy: -91.497 tors. eta vs tors. theta energy: -92.422 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: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -1381.639634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.639634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.173495 (E_RNA) where: Base-Base interactions energy: -865.180 where: short stacking energy: -388.029 Base-Backbone interact. energy: 3.224 local terms energy: -524.217901 where: bonds (distance) C4'-P energy: -115.701 bonds (distance) P-C4' energy: -140.823 flat angles C4'-P-C4' energy: -122.548 flat angles P-C4'-P energy: -85.403 tors. eta vs tors. theta energy: -59.742 Dist. restrs. and SS energy: 4.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -2921.733059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2921.733059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.386381 (E_RNA) where: Base-Base interactions energy: -2019.986 where: short stacking energy: -872.240 Base-Backbone interact. energy: 1.232 local terms energy: -903.632765 where: bonds (distance) C4'-P energy: -164.605 bonds (distance) P-C4' energy: -173.518 flat angles C4'-P-C4' energy: -200.301 flat angles P-C4'-P energy: -126.257 tors. eta vs tors. theta energy: -238.951 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: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -2832.723744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2832.723744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.950004 (E_RNA) where: Base-Base interactions energy: -2007.136 where: short stacking energy: -839.557 Base-Backbone interact. energy: -0.484 local terms energy: -825.329967 where: bonds (distance) C4'-P energy: -139.298 bonds (distance) P-C4' energy: -165.967 flat angles C4'-P-C4' energy: -176.476 flat angles P-C4'-P energy: -122.108 tors. eta vs tors. theta energy: -221.480 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: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -2779.278047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.278047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.597460 (E_RNA) where: Base-Base interactions energy: -1913.573 where: short stacking energy: -847.060 Base-Backbone interact. energy: -2.881 local terms energy: -863.143352 where: bonds (distance) C4'-P energy: -154.295 bonds (distance) P-C4' energy: -161.837 flat angles C4'-P-C4' energy: -178.213 flat angles P-C4'-P energy: -119.934 tors. eta vs tors. theta energy: -248.864 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: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -2648.640883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.640883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.304722 (E_RNA) where: Base-Base interactions energy: -1806.361 where: short stacking energy: -796.227 Base-Backbone interact. energy: 0.052 local terms energy: -842.995975 where: bonds (distance) C4'-P energy: -159.233 bonds (distance) P-C4' energy: -144.061 flat angles C4'-P-C4' energy: -190.357 flat angles P-C4'-P energy: -128.084 tors. eta vs tors. theta energy: -221.261 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: 164 Temperature: 1.100000 Total energy: -2440.560656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.560656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.267278 (E_RNA) where: Base-Base interactions energy: -1636.593 where: short stacking energy: -747.705 Base-Backbone interact. energy: -1.836 local terms energy: -802.838293 where: bonds (distance) C4'-P energy: -158.916 bonds (distance) P-C4' energy: -150.879 flat angles C4'-P-C4' energy: -175.955 flat angles P-C4'-P energy: -117.848 tors. eta vs tors. theta energy: -199.240 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: 164 Temperature: 1.150000 Total energy: -2291.855413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.855413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.106565 (E_RNA) where: Base-Base interactions energy: -1565.120 where: short stacking energy: -688.674 Base-Backbone interact. energy: 1.847 local terms energy: -728.833054 where: bonds (distance) C4'-P energy: -151.567 bonds (distance) P-C4' energy: -135.744 flat angles C4'-P-C4' energy: -176.604 flat angles P-C4'-P energy: -90.906 tors. eta vs tors. theta energy: -174.012 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: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1935.879904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.879904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.789583 (E_RNA) where: Base-Base interactions energy: -1258.415 where: short stacking energy: -580.063 Base-Backbone interact. energy: -3.132 local terms energy: -675.241760 where: bonds (distance) C4'-P energy: -131.910 bonds (distance) P-C4' energy: -140.764 flat angles C4'-P-C4' energy: -166.408 flat angles P-C4'-P energy: -93.313 tors. eta vs tors. theta energy: -142.847 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: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1911.269783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.269783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.888167 (E_RNA) where: Base-Base interactions energy: -1299.116 where: short stacking energy: -601.962 Base-Backbone interact. energy: -2.312 local terms energy: -611.459696 where: bonds (distance) C4'-P energy: -119.353 bonds (distance) P-C4' energy: -119.939 flat angles C4'-P-C4' energy: -153.356 flat angles P-C4'-P energy: -97.340 tors. eta vs tors. theta energy: -121.471 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -1690.034754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.034754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.694041 (E_RNA) where: Base-Base interactions energy: -1089.048 where: short stacking energy: -496.275 Base-Backbone interact. energy: -1.669 local terms energy: -600.977192 where: bonds (distance) C4'-P energy: -136.558 bonds (distance) P-C4' energy: -124.581 flat angles C4'-P-C4' energy: -137.236 flat angles P-C4'-P energy: -100.356 tors. eta vs tors. theta energy: -102.247 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1389.682323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.682323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.657343 (E_RNA) where: Base-Base interactions energy: -889.899 where: short stacking energy: -416.267 Base-Backbone interact. energy: -1.838 local terms energy: -498.920467 where: bonds (distance) C4'-P energy: -114.757 bonds (distance) P-C4' energy: -126.606 flat angles C4'-P-C4' energy: -128.841 flat angles P-C4'-P energy: -84.493 tors. eta vs tors. theta energy: -44.224 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: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -2923.468858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2923.468858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2925.128168 (E_RNA) where: Base-Base interactions energy: -2026.360 where: short stacking energy: -889.174 Base-Backbone interact. energy: -3.387 local terms energy: -895.381052 where: bonds (distance) C4'-P energy: -176.490 bonds (distance) P-C4' energy: -169.005 flat angles C4'-P-C4' energy: -189.435 flat angles P-C4'-P energy: -120.291 tors. eta vs tors. theta energy: -240.161 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -2883.876875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2883.876875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.124081 (E_RNA) where: Base-Base interactions energy: -1992.214 where: short stacking energy: -865.241 Base-Backbone interact. energy: -3.749 local terms energy: -888.160998 where: bonds (distance) C4'-P energy: -164.739 bonds (distance) P-C4' energy: -168.994 flat angles C4'-P-C4' energy: -189.294 flat angles P-C4'-P energy: -130.812 tors. eta vs tors. theta energy: -234.322 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: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -2738.525368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.525368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.030993 (E_RNA) where: Base-Base interactions energy: -1913.252 where: short stacking energy: -825.367 Base-Backbone interact. energy: -0.238 local terms energy: -825.541609 where: bonds (distance) C4'-P energy: -159.104 bonds (distance) P-C4' energy: -155.198 flat angles C4'-P-C4' energy: -179.098 flat angles P-C4'-P energy: -121.919 tors. eta vs tors. theta energy: -210.222 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: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -2675.028810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.028810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.454282 (E_RNA) where: Base-Base interactions energy: -1843.386 where: short stacking energy: -788.307 Base-Backbone interact. energy: -1.635 local terms energy: -830.433619 where: bonds (distance) C4'-P energy: -145.500 bonds (distance) P-C4' energy: -150.487 flat angles C4'-P-C4' energy: -185.874 flat angles P-C4'-P energy: -127.155 tors. eta vs tors. theta energy: -221.418 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: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -2364.497354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.497354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.122779 (E_RNA) where: Base-Base interactions energy: -1624.647 where: short stacking energy: -661.851 Base-Backbone interact. energy: 0.431 local terms energy: -740.906519 where: bonds (distance) C4'-P energy: -165.604 bonds (distance) P-C4' energy: -126.482 flat angles C4'-P-C4' energy: -156.677 flat angles P-C4'-P energy: -110.549 tors. eta vs tors. theta energy: -181.594 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: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -2276.517338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.517338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.789035 (E_RNA) where: Base-Base interactions energy: -1563.551 where: short stacking energy: -668.573 Base-Backbone interact. energy: -4.694 local terms energy: -708.544228 where: bonds (distance) C4'-P energy: -158.946 bonds (distance) P-C4' energy: -138.708 flat angles C4'-P-C4' energy: -168.868 flat angles P-C4'-P energy: -90.212 tors. eta vs tors. theta energy: -151.809 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: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1907.840520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.840520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.258914 (E_RNA) where: Base-Base interactions energy: -1277.713 where: short stacking energy: -578.978 Base-Backbone interact. energy: -0.896 local terms energy: -629.649911 where: bonds (distance) C4'-P energy: -123.105 bonds (distance) P-C4' energy: -145.924 flat angles C4'-P-C4' energy: -159.992 flat angles P-C4'-P energy: -83.634 tors. eta vs tors. theta energy: -116.995 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: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1901.495944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.495944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.219461 (E_RNA) where: Base-Base interactions energy: -1249.846 where: short stacking energy: -570.672 Base-Backbone interact. energy: 1.522 local terms energy: -653.895393 where: bonds (distance) C4'-P energy: -139.904 bonds (distance) P-C4' energy: -132.534 flat angles C4'-P-C4' energy: -146.915 flat angles P-C4'-P energy: -103.318 tors. eta vs tors. theta energy: -131.224 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: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1699.897181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.897181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.649588 (E_RNA) where: Base-Base interactions energy: -1109.655 where: short stacking energy: -520.870 Base-Backbone interact. energy: 6.875 local terms energy: -597.869530 where: bonds (distance) C4'-P energy: -117.518 bonds (distance) P-C4' energy: -144.006 flat angles C4'-P-C4' energy: -150.335 flat angles P-C4'-P energy: -83.513 tors. eta vs tors. theta energy: -102.498 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: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1368.154753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.154753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.127699 (E_RNA) where: Base-Base interactions energy: -839.855 where: short stacking energy: -374.975 Base-Backbone interact. energy: -0.479 local terms energy: -528.793321 where: bonds (distance) C4'-P energy: -134.499 bonds (distance) P-C4' energy: -156.071 flat angles C4'-P-C4' energy: -120.718 flat angles P-C4'-P energy: -56.847 tors. eta vs tors. theta energy: -60.658 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: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -2940.004950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2940.004950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2941.219834 (E_RNA) where: Base-Base interactions energy: -2044.021 where: short stacking energy: -892.280 Base-Backbone interact. energy: -1.396 local terms energy: -895.802946 where: bonds (distance) C4'-P energy: -156.741 bonds (distance) P-C4' energy: -164.550 flat angles C4'-P-C4' energy: -198.721 flat angles P-C4'-P energy: -126.734 tors. eta vs tors. theta energy: -249.057 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: 2, replica: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -2876.848753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2876.848753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2877.265713 (E_RNA) where: Base-Base interactions energy: -1979.744 where: short stacking energy: -904.517 Base-Backbone interact. energy: -2.889 local terms energy: -894.632311 where: bonds (distance) C4'-P energy: -150.511 bonds (distance) P-C4' energy: -158.071 flat angles C4'-P-C4' energy: -194.554 flat angles P-C4'-P energy: -131.494 tors. eta vs tors. theta energy: -260.002 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: 3, replica: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -2723.392257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.392257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.585481 (E_RNA) where: Base-Base interactions energy: -1902.457 where: short stacking energy: -789.713 Base-Backbone interact. energy: -2.685 local terms energy: -818.443430 where: bonds (distance) C4'-P energy: -164.812 bonds (distance) P-C4' energy: -141.705 flat angles C4'-P-C4' energy: -169.054 flat angles P-C4'-P energy: -125.408 tors. eta vs tors. theta energy: -217.465 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: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -2680.099790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.099790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.841496 (E_RNA) where: Base-Base interactions energy: -1872.695 where: short stacking energy: -791.554 Base-Backbone interact. energy: -4.870 local terms energy: -803.276708 where: bonds (distance) C4'-P energy: -138.492 bonds (distance) P-C4' energy: -156.917 flat angles C4'-P-C4' energy: -166.988 flat angles P-C4'-P energy: -125.754 tors. eta vs tors. theta energy: -215.126 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: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -2407.411768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.411768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.850399 (E_RNA) where: Base-Base interactions energy: -1646.997 where: short stacking energy: -678.666 Base-Backbone interact. energy: 1.993 local terms energy: -762.846625 where: bonds (distance) C4'-P energy: -156.275 bonds (distance) P-C4' energy: -159.129 flat angles C4'-P-C4' energy: -171.898 flat angles P-C4'-P energy: -101.402 tors. eta vs tors. theta energy: -174.144 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: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -2281.255992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.255992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.412553 (E_RNA) where: Base-Base interactions energy: -1576.443 where: short stacking energy: -651.481 Base-Backbone interact. energy: -1.981 local terms energy: -703.988106 where: bonds (distance) C4'-P energy: -112.985 bonds (distance) P-C4' energy: -156.887 flat angles C4'-P-C4' energy: -163.848 flat angles P-C4'-P energy: -98.138 tors. eta vs tors. theta energy: -172.130 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: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1959.799509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.799509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.284157 (E_RNA) where: Base-Base interactions energy: -1269.440 where: short stacking energy: -600.299 Base-Backbone interact. energy: -0.230 local terms energy: -690.614895 where: bonds (distance) C4'-P energy: -136.054 bonds (distance) P-C4' energy: -139.101 flat angles C4'-P-C4' energy: -154.032 flat angles P-C4'-P energy: -101.403 tors. eta vs tors. theta energy: -160.025 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: 8, replica: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1883.641723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.641723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.832668 (E_RNA) where: Base-Base interactions energy: -1246.634 where: short stacking energy: -617.970 Base-Backbone interact. energy: -1.226 local terms energy: -636.971942 where: bonds (distance) C4'-P energy: -110.342 bonds (distance) P-C4' energy: -124.432 flat angles C4'-P-C4' energy: -161.151 flat angles P-C4'-P energy: -91.092 tors. eta vs tors. theta energy: -149.955 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: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1726.230801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.230801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.768559 (E_RNA) where: Base-Base interactions energy: -1132.271 where: short stacking energy: -518.273 Base-Backbone interact. energy: -0.388 local terms energy: -594.109266 where: bonds (distance) C4'-P energy: -125.305 bonds (distance) P-C4' energy: -137.982 flat angles C4'-P-C4' energy: -143.134 flat angles P-C4'-P energy: -84.906 tors. eta vs tors. theta energy: -102.783 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: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1385.848202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.848202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.434935 (E_RNA) where: Base-Base interactions energy: -902.265 where: short stacking energy: -412.202 Base-Backbone interact. energy: -3.316 local terms energy: -480.853128 where: bonds (distance) C4'-P energy: -102.823 bonds (distance) P-C4' energy: -132.771 flat angles C4'-P-C4' energy: -116.417 flat angles P-C4'-P energy: -82.995 tors. eta vs tors. theta energy: -45.848 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: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -2917.367778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2917.367778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2918.112418 (E_RNA) where: Base-Base interactions energy: -2017.615 where: short stacking energy: -883.564 Base-Backbone interact. energy: -3.622 local terms energy: -896.875161 where: bonds (distance) C4'-P energy: -158.633 bonds (distance) P-C4' energy: -161.343 flat angles C4'-P-C4' energy: -198.746 flat angles P-C4'-P energy: -132.820 tors. eta vs tors. theta energy: -245.334 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: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -2882.361681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2882.361681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2882.646850 (E_RNA) where: Base-Base interactions energy: -1999.217 where: short stacking energy: -900.723 Base-Backbone interact. energy: -5.099 local terms energy: -878.330783 where: bonds (distance) C4'-P energy: -156.166 bonds (distance) P-C4' energy: -143.504 flat angles C4'-P-C4' energy: -191.783 flat angles P-C4'-P energy: -130.824 tors. eta vs tors. theta energy: -256.053 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: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -2776.592189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.592189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.927713 (E_RNA) where: Base-Base interactions energy: -1907.997 where: short stacking energy: -876.685 Base-Backbone interact. energy: -3.687 local terms energy: -866.243944 where: bonds (distance) C4'-P energy: -153.769 bonds (distance) P-C4' energy: -170.429 flat angles C4'-P-C4' energy: -175.011 flat angles P-C4'-P energy: -121.339 tors. eta vs tors. theta energy: -245.696 Dist. restrs. and SS energy: 1.336 (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: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -2629.261155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.261155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2630.108139 (E_RNA) where: Base-Base interactions energy: -1872.925 where: short stacking energy: -779.855 Base-Backbone interact. energy: -0.994 local terms energy: -756.189266 where: bonds (distance) C4'-P energy: -144.014 bonds (distance) P-C4' energy: -143.223 flat angles C4'-P-C4' energy: -156.470 flat angles P-C4'-P energy: -129.193 tors. eta vs tors. theta energy: -183.290 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: 167 Temperature: 1.100000 Total energy: -2443.505006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.505006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.954630 (E_RNA) where: Base-Base interactions energy: -1698.326 where: short stacking energy: -734.842 Base-Backbone interact. energy: 4.222 local terms energy: -749.850263 where: bonds (distance) C4'-P energy: -140.471 bonds (distance) P-C4' energy: -156.718 flat angles C4'-P-C4' energy: -152.318 flat angles P-C4'-P energy: -109.652 tors. eta vs tors. theta energy: -190.691 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: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -2341.964148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.964148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.326435 (E_RNA) where: Base-Base interactions energy: -1607.745 where: short stacking energy: -670.146 Base-Backbone interact. energy: -2.297 local terms energy: -732.284048 where: bonds (distance) C4'-P energy: -145.666 bonds (distance) P-C4' energy: -153.823 flat angles C4'-P-C4' energy: -155.406 flat angles P-C4'-P energy: -99.569 tors. eta vs tors. theta energy: -177.820 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: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -2028.001846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.001846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.343009 (E_RNA) where: Base-Base interactions energy: -1304.757 where: short stacking energy: -605.317 Base-Backbone interact. energy: -2.422 local terms energy: -721.164215 where: bonds (distance) C4'-P energy: -159.745 bonds (distance) P-C4' energy: -139.950 flat angles C4'-P-C4' energy: -156.655 flat angles P-C4'-P energy: -122.039 tors. eta vs tors. theta energy: -142.776 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: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1889.872872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.872872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.356762 (E_RNA) where: Base-Base interactions energy: -1245.152 where: short stacking energy: -574.249 Base-Backbone interact. energy: 0.197 local terms energy: -645.401882 where: bonds (distance) C4'-P energy: -132.360 bonds (distance) P-C4' energy: -151.218 flat angles C4'-P-C4' energy: -141.569 flat angles P-C4'-P energy: -87.442 tors. eta vs tors. theta energy: -132.812 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: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -1730.732316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.732316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.306997 (E_RNA) where: Base-Base interactions energy: -1139.849 where: short stacking energy: -508.413 Base-Backbone interact. energy: -0.467 local terms energy: -590.990910 where: bonds (distance) C4'-P energy: -136.985 bonds (distance) P-C4' energy: -139.447 flat angles C4'-P-C4' energy: -140.693 flat angles P-C4'-P energy: -71.195 tors. eta vs tors. theta energy: -102.671 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: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1372.091524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.091524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.436144 (E_RNA) where: Base-Base interactions energy: -871.694 where: short stacking energy: -412.952 Base-Backbone interact. energy: -4.117 local terms energy: -496.625590 where: bonds (distance) C4'-P energy: -122.962 bonds (distance) P-C4' energy: -138.874 flat angles C4'-P-C4' energy: -105.079 flat angles P-C4'-P energy: -78.612 tors. eta vs tors. theta energy: -51.099 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: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -2946.063991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2946.063991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2946.755062 (E_RNA) where: Base-Base interactions energy: -2040.660 where: short stacking energy: -935.588 Base-Backbone interact. energy: -4.454 local terms energy: -901.641039 where: bonds (distance) C4'-P energy: -166.221 bonds (distance) P-C4' energy: -176.011 flat angles C4'-P-C4' energy: -187.453 flat angles P-C4'-P energy: -121.466 tors. eta vs tors. theta energy: -250.491 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: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -2903.522375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.522375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2903.962717 (E_RNA) where: Base-Base interactions energy: -2020.071 where: short stacking energy: -883.111 Base-Backbone interact. energy: 0.824 local terms energy: -884.714971 where: bonds (distance) C4'-P energy: -144.730 bonds (distance) P-C4' energy: -174.190 flat angles C4'-P-C4' energy: -184.381 flat angles P-C4'-P energy: -124.576 tors. eta vs tors. theta energy: -256.838 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: 3, replica: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -2721.025941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.025941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.625773 (E_RNA) where: Base-Base interactions energy: -1876.264 where: short stacking energy: -855.052 Base-Backbone interact. energy: -2.848 local terms energy: -842.514104 where: bonds (distance) C4'-P energy: -149.262 bonds (distance) P-C4' energy: -154.791 flat angles C4'-P-C4' energy: -187.374 flat angles P-C4'-P energy: -112.983 tors. eta vs tors. theta energy: -238.104 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: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -2620.340409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.340409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.678129 (E_RNA) where: Base-Base interactions energy: -1853.654 where: short stacking energy: -755.744 Base-Backbone interact. energy: -0.696 local terms energy: -766.328072 where: bonds (distance) C4'-P energy: -138.172 bonds (distance) P-C4' energy: -134.347 flat angles C4'-P-C4' energy: -192.293 flat angles P-C4'-P energy: -117.138 tors. eta vs tors. theta energy: -184.378 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: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -2419.089501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.089501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.447243 (E_RNA) where: Base-Base interactions energy: -1686.106 where: short stacking energy: -748.940 Base-Backbone interact. energy: -0.366 local terms energy: -732.974961 where: bonds (distance) C4'-P energy: -130.604 bonds (distance) P-C4' energy: -140.882 flat angles C4'-P-C4' energy: -166.443 flat angles P-C4'-P energy: -97.325 tors. eta vs tors. theta energy: -197.721 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: 168 Temperature: 1.150000 Total energy: -2293.624762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.624762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.371642 (E_RNA) where: Base-Base interactions energy: -1559.806 where: short stacking energy: -668.183 Base-Backbone interact. energy: -1.585 local terms energy: -732.980953 where: bonds (distance) C4'-P energy: -140.258 bonds (distance) P-C4' energy: -142.741 flat angles C4'-P-C4' energy: -162.031 flat angles P-C4'-P energy: -112.975 tors. eta vs tors. theta energy: -174.976 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: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1987.999162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.999162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.315542 (E_RNA) where: Base-Base interactions energy: -1336.607 where: short stacking energy: -646.144 Base-Backbone interact. energy: -1.705 local terms energy: -650.004059 where: bonds (distance) C4'-P energy: -104.825 bonds (distance) P-C4' energy: -163.852 flat angles C4'-P-C4' energy: -140.889 flat angles P-C4'-P energy: -83.514 tors. eta vs tors. theta energy: -156.925 Dist. restrs. and SS energy: 0.316 (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: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1855.089425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.089425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.556486 (E_RNA) where: Base-Base interactions energy: -1229.829 where: short stacking energy: -568.623 Base-Backbone interact. energy: 4.052 local terms energy: -629.780263 where: bonds (distance) C4'-P energy: -146.386 bonds (distance) P-C4' energy: -131.261 flat angles C4'-P-C4' energy: -140.727 flat angles P-C4'-P energy: -79.379 tors. eta vs tors. theta energy: -132.027 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: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1788.170796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.170796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.746314 (E_RNA) where: Base-Base interactions energy: -1188.338 where: short stacking energy: -532.868 Base-Backbone interact. energy: -2.260 local terms energy: -598.148303 where: bonds (distance) C4'-P energy: -119.829 bonds (distance) P-C4' energy: -146.525 flat angles C4'-P-C4' energy: -152.074 flat angles P-C4'-P energy: -76.988 tors. eta vs tors. theta energy: -102.732 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: 10, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -1264.038673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.038673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.731515 (E_RNA) where: Base-Base interactions energy: -823.979 where: short stacking energy: -372.958 Base-Backbone interact. energy: 5.448 local terms energy: -446.200196 where: bonds (distance) C4'-P energy: -121.373 bonds (distance) P-C4' energy: -121.830 flat angles C4'-P-C4' energy: -116.371 flat angles P-C4'-P energy: -67.808 tors. eta vs tors. theta energy: -18.818 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: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -2922.369556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2922.369556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.142572 (E_RNA) where: Base-Base interactions energy: -2004.859 where: short stacking energy: -886.214 Base-Backbone interact. energy: -3.119 local terms energy: -915.164257 where: bonds (distance) C4'-P energy: -163.337 bonds (distance) P-C4' energy: -166.583 flat angles C4'-P-C4' energy: -193.933 flat angles P-C4'-P energy: -138.320 tors. eta vs tors. theta energy: -252.992 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: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -2937.198886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2937.198886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2937.769434 (E_RNA) where: Base-Base interactions energy: -2033.893 where: short stacking energy: -921.458 Base-Backbone interact. energy: -1.017 local terms energy: -902.859303 where: bonds (distance) C4'-P energy: -151.915 bonds (distance) P-C4' energy: -174.579 flat angles C4'-P-C4' energy: -188.629 flat angles P-C4'-P energy: -124.154 tors. eta vs tors. theta energy: -263.582 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: 3, replica: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -2693.088706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.088706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.721149 (E_RNA) where: Base-Base interactions energy: -1826.368 where: short stacking energy: -824.399 Base-Backbone interact. energy: -1.620 local terms energy: -865.733407 where: bonds (distance) C4'-P energy: -152.173 bonds (distance) P-C4' energy: -174.573 flat angles C4'-P-C4' energy: -185.245 flat angles P-C4'-P energy: -120.826 tors. eta vs tors. theta energy: -232.916 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: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -2638.453272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.453272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.885616 (E_RNA) where: Base-Base interactions energy: -1848.387 where: short stacking energy: -780.698 Base-Backbone interact. energy: 9.191 local terms energy: -799.689280 where: bonds (distance) C4'-P energy: -158.223 bonds (distance) P-C4' energy: -156.931 flat angles C4'-P-C4' energy: -167.112 flat angles P-C4'-P energy: -120.326 tors. eta vs tors. theta energy: -197.098 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: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -2405.070924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.070924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.812625 (E_RNA) where: Base-Base interactions energy: -1647.083 where: short stacking energy: -706.590 Base-Backbone interact. energy: -3.062 local terms energy: -755.667029 where: bonds (distance) C4'-P energy: -130.127 bonds (distance) P-C4' energy: -144.374 flat angles C4'-P-C4' energy: -168.000 flat angles P-C4'-P energy: -105.986 tors. eta vs tors. theta energy: -207.180 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: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -2290.402777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.402777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.784894 (E_RNA) where: Base-Base interactions energy: -1560.498 where: short stacking energy: -680.775 Base-Backbone interact. energy: -1.591 local terms energy: -728.695919 where: bonds (distance) C4'-P energy: -151.079 bonds (distance) P-C4' energy: -140.367 flat angles C4'-P-C4' energy: -161.474 flat angles P-C4'-P energy: -86.560 tors. eta vs tors. theta energy: -189.215 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: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -2029.525432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.525432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.013844 (E_RNA) where: Base-Base interactions energy: -1361.352 where: short stacking energy: -617.688 Base-Backbone interact. energy: 1.943 local terms energy: -670.604028 where: bonds (distance) C4'-P energy: -122.567 bonds (distance) P-C4' energy: -135.686 flat angles C4'-P-C4' energy: -151.692 flat angles P-C4'-P energy: -108.126 tors. eta vs tors. theta energy: -152.532 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: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1903.447321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.447321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.987082 (E_RNA) where: Base-Base interactions energy: -1244.253 where: short stacking energy: -546.274 Base-Backbone interact. energy: -2.931 local terms energy: -656.803018 where: bonds (distance) C4'-P energy: -149.507 bonds (distance) P-C4' energy: -119.193 flat angles C4'-P-C4' energy: -141.967 flat angles P-C4'-P energy: -102.106 tors. eta vs tors. theta energy: -144.030 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: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1796.731868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.731868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.493100 (E_RNA) where: Base-Base interactions energy: -1200.097 where: short stacking energy: -523.512 Base-Backbone interact. energy: -4.573 local terms energy: -592.822726 where: bonds (distance) C4'-P energy: -120.042 bonds (distance) P-C4' energy: -143.581 flat angles C4'-P-C4' energy: -141.240 flat angles P-C4'-P energy: -80.322 tors. eta vs tors. theta energy: -107.639 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: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -1282.002703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.002703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.755370 (E_RNA) where: Base-Base interactions energy: -794.251 where: short stacking energy: -393.869 Base-Backbone interact. energy: 3.444 local terms energy: -491.948444 where: bonds (distance) C4'-P energy: -130.008 bonds (distance) P-C4' energy: -123.620 flat angles C4'-P-C4' energy: -122.056 flat angles P-C4'-P energy: -74.519 tors. eta vs tors. theta energy: -41.746 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: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -2959.672521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2959.672521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2960.105072 (E_RNA) where: Base-Base interactions energy: -2028.768 where: short stacking energy: -898.048 Base-Backbone interact. energy: -3.044 local terms energy: -928.292981 where: bonds (distance) C4'-P energy: -171.378 bonds (distance) P-C4' energy: -174.867 flat angles C4'-P-C4' energy: -187.079 flat angles P-C4'-P energy: -127.954 tors. eta vs tors. theta energy: -267.015 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: 170 Temperature: 0.950000 Total energy: -2861.102703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2861.102703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.371497 (E_RNA) where: Base-Base interactions energy: -1965.401 where: short stacking energy: -870.751 Base-Backbone interact. energy: -3.536 local terms energy: -892.434490 where: bonds (distance) C4'-P energy: -149.541 bonds (distance) P-C4' energy: -165.607 flat angles C4'-P-C4' energy: -185.710 flat angles P-C4'-P energy: -135.451 tors. eta vs tors. theta energy: -256.125 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: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -2758.062273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.062273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.221806 (E_RNA) where: Base-Base interactions energy: -1927.164 where: short stacking energy: -823.074 Base-Backbone interact. energy: -2.328 local terms energy: -828.729784 where: bonds (distance) C4'-P energy: -148.286 bonds (distance) P-C4' energy: -166.243 flat angles C4'-P-C4' energy: -179.232 flat angles P-C4'-P energy: -114.602 tors. eta vs tors. theta energy: -220.366 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: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -2610.109992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.109992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.943357 (E_RNA) where: Base-Base interactions energy: -1778.722 where: short stacking energy: -822.963 Base-Backbone interact. energy: -1.573 local terms energy: -830.649039 where: bonds (distance) C4'-P energy: -141.899 bonds (distance) P-C4' energy: -169.298 flat angles C4'-P-C4' energy: -180.584 flat angles P-C4'-P energy: -105.508 tors. eta vs tors. theta energy: -233.360 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: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -2412.323733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.323733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.878884 (E_RNA) where: Base-Base interactions energy: -1628.271 where: short stacking energy: -748.822 Base-Backbone interact. energy: -3.046 local terms energy: -781.562106 where: bonds (distance) C4'-P energy: -132.716 bonds (distance) P-C4' energy: -152.716 flat angles C4'-P-C4' energy: -182.353 flat angles P-C4'-P energy: -108.421 tors. eta vs tors. theta energy: -205.357 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: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -2289.840345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.840345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.716690 (E_RNA) where: Base-Base interactions energy: -1540.971 where: short stacking energy: -672.347 Base-Backbone interact. energy: 0.511 local terms energy: -750.256623 where: bonds (distance) C4'-P energy: -146.330 bonds (distance) P-C4' energy: -159.751 flat angles C4'-P-C4' energy: -172.400 flat angles P-C4'-P energy: -95.415 tors. eta vs tors. theta energy: -176.361 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: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1977.465950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.465950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.355466 (E_RNA) where: Base-Base interactions energy: -1328.328 where: short stacking energy: -618.083 Base-Backbone interact. energy: 0.935 local terms energy: -650.962554 where: bonds (distance) C4'-P energy: -137.096 bonds (distance) P-C4' energy: -136.483 flat angles C4'-P-C4' energy: -134.326 flat angles P-C4'-P energy: -86.938 tors. eta vs tors. theta energy: -156.119 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: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1872.721407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.721407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.291524 (E_RNA) where: Base-Base interactions energy: -1240.425 where: short stacking energy: -567.804 Base-Backbone interact. energy: 1.439 local terms energy: -634.305440 where: bonds (distance) C4'-P energy: -130.741 bonds (distance) P-C4' energy: -142.056 flat angles C4'-P-C4' energy: -157.794 flat angles P-C4'-P energy: -81.798 tors. eta vs tors. theta energy: -121.917 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: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1808.020751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.020751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.410243 (E_RNA) where: Base-Base interactions energy: -1228.057 where: short stacking energy: -535.648 Base-Backbone interact. energy: -2.673 local terms energy: -577.680300 where: bonds (distance) C4'-P energy: -134.361 bonds (distance) P-C4' energy: -151.379 flat angles C4'-P-C4' energy: -113.736 flat angles P-C4'-P energy: -81.133 tors. eta vs tors. theta energy: -97.071 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: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1299.552896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.552896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.589394 (E_RNA) where: Base-Base interactions energy: -827.027 where: short stacking energy: -430.643 Base-Backbone interact. energy: 0.525 local terms energy: -474.088073 where: bonds (distance) C4'-P energy: -115.287 bonds (distance) P-C4' energy: -117.033 flat angles C4'-P-C4' energy: -124.692 flat angles P-C4'-P energy: -67.730 tors. eta vs tors. theta energy: -49.347 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: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -2933.195693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2933.195693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2934.450318 (E_RNA) where: Base-Base interactions energy: -2015.250 where: short stacking energy: -898.018 Base-Backbone interact. energy: -2.737 local terms energy: -916.463322 where: bonds (distance) C4'-P energy: -176.329 bonds (distance) P-C4' energy: -171.490 flat angles C4'-P-C4' energy: -188.251 flat angles P-C4'-P energy: -133.893 tors. eta vs tors. theta energy: -246.500 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: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -2838.613636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2838.613636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2838.931191 (E_RNA) where: Base-Base interactions energy: -1950.170 where: short stacking energy: -883.292 Base-Backbone interact. energy: -3.537 local terms energy: -885.224602 where: bonds (distance) C4'-P energy: -149.615 bonds (distance) P-C4' energy: -169.960 flat angles C4'-P-C4' energy: -189.002 flat angles P-C4'-P energy: -134.690 tors. eta vs tors. theta energy: -241.958 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: 171 Temperature: 1.000000 Total energy: -2739.652681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.652681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.579667 (E_RNA) where: Base-Base interactions energy: -1897.259 where: short stacking energy: -791.996 Base-Backbone interact. energy: -0.634 local terms energy: -842.687354 where: bonds (distance) C4'-P energy: -154.448 bonds (distance) P-C4' energy: -160.697 flat angles C4'-P-C4' energy: -195.215 flat angles P-C4'-P energy: -120.192 tors. eta vs tors. theta energy: -212.136 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: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -2580.792434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.792434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.271414 (E_RNA) where: Base-Base interactions energy: -1755.700 where: short stacking energy: -791.127 Base-Backbone interact. energy: -3.014 local terms energy: -822.557905 where: bonds (distance) C4'-P energy: -145.041 bonds (distance) P-C4' energy: -162.885 flat angles C4'-P-C4' energy: -179.401 flat angles P-C4'-P energy: -105.435 tors. eta vs tors. theta energy: -229.796 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: 171 Temperature: 1.100000 Total energy: -2425.206968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.206968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.589190 (E_RNA) where: Base-Base interactions energy: -1617.310 where: short stacking energy: -710.817 Base-Backbone interact. energy: 1.154 local terms energy: -809.433126 where: bonds (distance) C4'-P energy: -156.063 bonds (distance) P-C4' energy: -157.149 flat angles C4'-P-C4' energy: -166.151 flat angles P-C4'-P energy: -121.578 tors. eta vs tors. theta energy: -208.492 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: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -2304.596989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.596989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.594646 (E_RNA) where: Base-Base interactions energy: -1592.737 where: short stacking energy: -680.100 Base-Backbone interact. energy: -3.793 local terms energy: -709.064659 where: bonds (distance) C4'-P energy: -146.934 bonds (distance) P-C4' energy: -136.466 flat angles C4'-P-C4' energy: -161.338 flat angles P-C4'-P energy: -87.467 tors. eta vs tors. theta energy: -176.860 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: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1922.107928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.107928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.863321 (E_RNA) where: Base-Base interactions energy: -1264.770 where: short stacking energy: -581.528 Base-Backbone interact. energy: 6.280 local terms energy: -664.372506 where: bonds (distance) C4'-P energy: -124.448 bonds (distance) P-C4' energy: -153.107 flat angles C4'-P-C4' energy: -154.362 flat angles P-C4'-P energy: -112.024 tors. eta vs tors. theta energy: -120.431 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: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1839.204964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.204964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.041503 (E_RNA) where: Base-Base interactions energy: -1249.139 where: short stacking energy: -580.438 Base-Backbone interact. energy: -0.394 local terms energy: -590.508369 where: bonds (distance) C4'-P energy: -141.256 bonds (distance) P-C4' energy: -128.952 flat angles C4'-P-C4' energy: -124.438 flat angles P-C4'-P energy: -81.160 tors. eta vs tors. theta energy: -114.702 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: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -1748.112434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.112434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.769839 (E_RNA) where: Base-Base interactions energy: -1177.435 where: short stacking energy: -525.537 Base-Backbone interact. energy: 0.522 local terms energy: -571.857387 where: bonds (distance) C4'-P energy: -128.334 bonds (distance) P-C4' energy: -123.813 flat angles C4'-P-C4' energy: -140.337 flat angles P-C4'-P energy: -92.467 tors. eta vs tors. theta energy: -86.907 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: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1261.004156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.004156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.621249 (E_RNA) where: Base-Base interactions energy: -769.649 where: short stacking energy: -389.602 Base-Backbone interact. energy: -0.757 local terms energy: -491.215480 where: bonds (distance) C4'-P energy: -107.677 bonds (distance) P-C4' energy: -137.697 flat angles C4'-P-C4' energy: -128.853 flat angles P-C4'-P energy: -68.434 tors. eta vs tors. theta energy: -48.555 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: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -2925.019436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2925.019436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2925.613885 (E_RNA) where: Base-Base interactions energy: -1995.736 where: short stacking energy: -872.046 Base-Backbone interact. energy: -4.404 local terms energy: -925.473979 where: bonds (distance) C4'-P energy: -186.673 bonds (distance) P-C4' energy: -174.041 flat angles C4'-P-C4' energy: -193.042 flat angles P-C4'-P energy: -116.044 tors. eta vs tors. theta energy: -255.674 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: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -2864.792319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2864.792319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2865.485992 (E_RNA) where: Base-Base interactions energy: -1988.010 where: short stacking energy: -873.187 Base-Backbone interact. energy: -3.277 local terms energy: -874.199291 where: bonds (distance) C4'-P energy: -154.299 bonds (distance) P-C4' energy: -164.727 flat angles C4'-P-C4' energy: -197.726 flat angles P-C4'-P energy: -111.716 tors. eta vs tors. theta energy: -245.732 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: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -2710.488637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.488637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.043808 (E_RNA) where: Base-Base interactions energy: -1869.112 where: short stacking energy: -798.101 Base-Backbone interact. energy: -3.556 local terms energy: -838.376184 where: bonds (distance) C4'-P energy: -158.586 bonds (distance) P-C4' energy: -160.844 flat angles C4'-P-C4' energy: -176.072 flat angles P-C4'-P energy: -128.937 tors. eta vs tors. theta energy: -213.937 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: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -2567.729047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.729047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.312943 (E_RNA) where: Base-Base interactions energy: -1765.431 where: short stacking energy: -769.048 Base-Backbone interact. energy: -1.228 local terms energy: -801.654245 where: bonds (distance) C4'-P energy: -148.721 bonds (distance) P-C4' energy: -165.971 flat angles C4'-P-C4' energy: -177.860 flat angles P-C4'-P energy: -100.534 tors. eta vs tors. theta energy: -208.569 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: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -2391.021277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.021277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.460594 (E_RNA) where: Base-Base interactions energy: -1647.033 where: short stacking energy: -739.823 Base-Backbone interact. energy: -4.571 local terms energy: -739.856165 where: bonds (distance) C4'-P energy: -134.252 bonds (distance) P-C4' energy: -140.354 flat angles C4'-P-C4' energy: -168.772 flat angles P-C4'-P energy: -101.617 tors. eta vs tors. theta energy: -194.860 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: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -2279.610206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.610206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.942182 (E_RNA) where: Base-Base interactions energy: -1573.770 where: short stacking energy: -683.904 Base-Backbone interact. energy: -0.192 local terms energy: -705.980741 where: bonds (distance) C4'-P energy: -138.486 bonds (distance) P-C4' energy: -119.031 flat angles C4'-P-C4' energy: -149.995 flat angles P-C4'-P energy: -107.871 tors. eta vs tors. theta energy: -190.597 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: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1874.735678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.735678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.649385 (E_RNA) where: Base-Base interactions energy: -1212.007 where: short stacking energy: -564.115 Base-Backbone interact. energy: -0.251 local terms energy: -663.391221 where: bonds (distance) C4'-P energy: -141.725 bonds (distance) P-C4' energy: -137.393 flat angles C4'-P-C4' energy: -159.116 flat angles P-C4'-P energy: -89.834 tors. eta vs tors. theta energy: -135.323 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: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1777.166202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.166202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.799079 (E_RNA) where: Base-Base interactions energy: -1163.252 where: short stacking energy: -534.627 Base-Backbone interact. energy: -0.692 local terms energy: -613.854729 where: bonds (distance) C4'-P energy: -118.587 bonds (distance) P-C4' energy: -137.535 flat angles C4'-P-C4' energy: -142.593 flat angles P-C4'-P energy: -85.891 tors. eta vs tors. theta energy: -129.249 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: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -1738.122108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.122108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.696803 (E_RNA) where: Base-Base interactions energy: -1134.617 where: short stacking energy: -523.730 Base-Backbone interact. energy: 0.168 local terms energy: -604.247885 where: bonds (distance) C4'-P energy: -125.384 bonds (distance) P-C4' energy: -156.971 flat angles C4'-P-C4' energy: -134.014 flat angles P-C4'-P energy: -87.990 tors. eta vs tors. theta energy: -99.889 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: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1326.769537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.769537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.368124 (E_RNA) where: Base-Base interactions energy: -830.382 where: short stacking energy: -378.235 Base-Backbone interact. energy: -0.839 local terms energy: -496.147012 where: bonds (distance) C4'-P energy: -116.644 bonds (distance) P-C4' energy: -129.147 flat angles C4'-P-C4' energy: -119.123 flat angles P-C4'-P energy: -84.767 tors. eta vs tors. theta energy: -46.467 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: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -2949.164869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2949.164869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2949.695583 (E_RNA) where: Base-Base interactions energy: -2005.856 where: short stacking energy: -892.777 Base-Backbone interact. energy: -5.280 local terms energy: -938.560309 where: bonds (distance) C4'-P energy: -166.095 bonds (distance) P-C4' energy: -176.187 flat angles C4'-P-C4' energy: -197.576 flat angles P-C4'-P energy: -141.069 tors. eta vs tors. theta energy: -257.633 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: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -2874.151035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2874.151035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2875.137237 (E_RNA) where: Base-Base interactions energy: -1965.197 where: short stacking energy: -865.570 Base-Backbone interact. energy: -2.385 local terms energy: -907.555720 where: bonds (distance) C4'-P energy: -165.466 bonds (distance) P-C4' energy: -165.119 flat angles C4'-P-C4' energy: -189.366 flat angles P-C4'-P energy: -133.567 tors. eta vs tors. theta energy: -254.037 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: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -2723.808608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.808608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.267458 (E_RNA) where: Base-Base interactions energy: -1911.809 where: short stacking energy: -826.732 Base-Backbone interact. energy: 3.152 local terms energy: -815.610281 where: bonds (distance) C4'-P energy: -157.325 bonds (distance) P-C4' energy: -149.652 flat angles C4'-P-C4' energy: -175.405 flat angles P-C4'-P energy: -118.199 tors. eta vs tors. theta energy: -215.028 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: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -2557.326697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.326697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.644939 (E_RNA) where: Base-Base interactions energy: -1731.121 where: short stacking energy: -778.123 Base-Backbone interact. energy: -2.007 local terms energy: -824.516788 where: bonds (distance) C4'-P energy: -152.497 bonds (distance) P-C4' energy: -160.512 flat angles C4'-P-C4' energy: -186.804 flat angles P-C4'-P energy: -101.243 tors. eta vs tors. theta energy: -223.461 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: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -2384.588895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.588895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.483391 (E_RNA) where: Base-Base interactions energy: -1632.767 where: short stacking energy: -705.224 Base-Backbone interact. energy: 0.973 local terms energy: -753.689426 where: bonds (distance) C4'-P energy: -163.154 bonds (distance) P-C4' energy: -151.806 flat angles C4'-P-C4' energy: -162.358 flat angles P-C4'-P energy: -88.643 tors. eta vs tors. theta energy: -187.729 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: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -2275.291841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.291841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.587899 (E_RNA) where: Base-Base interactions energy: -1572.908 where: short stacking energy: -676.123 Base-Backbone interact. energy: -1.824 local terms energy: -700.855995 where: bonds (distance) C4'-P energy: -138.850 bonds (distance) P-C4' energy: -152.378 flat angles C4'-P-C4' energy: -147.206 flat angles P-C4'-P energy: -90.944 tors. eta vs tors. theta energy: -171.478 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: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1854.681685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.681685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.651473 (E_RNA) where: Base-Base interactions energy: -1237.810 where: short stacking energy: -593.992 Base-Backbone interact. energy: 1.254 local terms energy: -619.095323 where: bonds (distance) C4'-P energy: -122.209 bonds (distance) P-C4' energy: -141.579 flat angles C4'-P-C4' energy: -144.914 flat angles P-C4'-P energy: -91.366 tors. eta vs tors. theta energy: -119.027 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: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1728.821987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.821987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.995557 (E_RNA) where: Base-Base interactions energy: -1135.630 where: short stacking energy: -519.204 Base-Backbone interact. energy: -4.421 local terms energy: -588.944846 where: bonds (distance) C4'-P energy: -130.464 bonds (distance) P-C4' energy: -136.094 flat angles C4'-P-C4' energy: -137.008 flat angles P-C4'-P energy: -80.343 tors. eta vs tors. theta energy: -105.036 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: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -1673.663332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.663332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.324193 (E_RNA) where: Base-Base interactions energy: -1106.928 where: short stacking energy: -505.462 Base-Backbone interact. energy: 0.950 local terms energy: -568.346469 where: bonds (distance) C4'-P energy: -121.287 bonds (distance) P-C4' energy: -134.680 flat angles C4'-P-C4' energy: -141.886 flat angles P-C4'-P energy: -85.755 tors. eta vs tors. theta energy: -84.739 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: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1324.572065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.572065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.245837 (E_RNA) where: Base-Base interactions energy: -813.538 where: short stacking energy: -396.352 Base-Backbone interact. energy: 4.056 local terms energy: -515.763761 where: bonds (distance) C4'-P energy: -120.163 bonds (distance) P-C4' energy: -120.400 flat angles C4'-P-C4' energy: -144.859 flat angles P-C4'-P energy: -65.864 tors. eta vs tors. theta energy: -64.478 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: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -2938.327929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2938.327929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2938.727701 (E_RNA) where: Base-Base interactions energy: -2033.875 where: short stacking energy: -911.571 Base-Backbone interact. energy: -4.077 local terms energy: -900.775790 where: bonds (distance) C4'-P energy: -160.392 bonds (distance) P-C4' energy: -167.592 flat angles C4'-P-C4' energy: -188.554 flat angles P-C4'-P energy: -136.252 tors. eta vs tors. theta energy: -247.985 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: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -2875.782734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2875.782734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2876.684114 (E_RNA) where: Base-Base interactions energy: -1990.218 where: short stacking energy: -905.060 Base-Backbone interact. energy: -3.924 local terms energy: -882.542150 where: bonds (distance) C4'-P energy: -163.168 bonds (distance) P-C4' energy: -157.607 flat angles C4'-P-C4' energy: -184.541 flat angles P-C4'-P energy: -120.255 tors. eta vs tors. theta energy: -256.971 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: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -2763.566350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.566350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.793197 (E_RNA) where: Base-Base interactions energy: -1926.686 where: short stacking energy: -811.082 Base-Backbone interact. energy: -1.607 local terms energy: -835.500273 where: bonds (distance) C4'-P energy: -150.970 bonds (distance) P-C4' energy: -164.813 flat angles C4'-P-C4' energy: -179.373 flat angles P-C4'-P energy: -126.858 tors. eta vs tors. theta energy: -213.486 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: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -2612.091179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.091179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.734866 (E_RNA) where: Base-Base interactions energy: -1756.946 where: short stacking energy: -811.739 Base-Backbone interact. energy: -2.751 local terms energy: -853.038009 where: bonds (distance) C4'-P energy: -153.485 bonds (distance) P-C4' energy: -166.277 flat angles C4'-P-C4' energy: -175.869 flat angles P-C4'-P energy: -129.746 tors. eta vs tors. theta energy: -227.661 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: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -2435.848856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.848856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.364209 (E_RNA) where: Base-Base interactions energy: -1686.739 where: short stacking energy: -753.880 Base-Backbone interact. energy: 0.265 local terms energy: -749.890372 where: bonds (distance) C4'-P energy: -122.715 bonds (distance) P-C4' energy: -168.294 flat angles C4'-P-C4' energy: -166.355 flat angles P-C4'-P energy: -94.524 tors. eta vs tors. theta energy: -198.002 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: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -2310.281776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.281776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.714271 (E_RNA) where: Base-Base interactions energy: -1539.261 where: short stacking energy: -680.316 Base-Backbone interact. energy: -2.531 local terms energy: -768.922446 where: bonds (distance) C4'-P energy: -150.883 bonds (distance) P-C4' energy: -153.173 flat angles C4'-P-C4' energy: -180.284 flat angles P-C4'-P energy: -104.918 tors. eta vs tors. theta energy: -179.664 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: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1896.949672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.949672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.579985 (E_RNA) where: Base-Base interactions energy: -1218.652 where: short stacking energy: -540.989 Base-Backbone interact. energy: -1.292 local terms energy: -677.635781 where: bonds (distance) C4'-P energy: -153.486 bonds (distance) P-C4' energy: -141.135 flat angles C4'-P-C4' energy: -160.566 flat angles P-C4'-P energy: -100.422 tors. eta vs tors. theta energy: -122.026 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: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1796.918720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.918720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.340302 (E_RNA) where: Base-Base interactions energy: -1202.576 where: short stacking energy: -549.538 Base-Backbone interact. energy: 0.720 local terms energy: -595.484318 where: bonds (distance) C4'-P energy: -127.707 bonds (distance) P-C4' energy: -129.527 flat angles C4'-P-C4' energy: -132.878 flat angles P-C4'-P energy: -98.625 tors. eta vs tors. theta energy: -106.747 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: 9, replica: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -1724.793916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.793916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.114093 (E_RNA) where: Base-Base interactions energy: -1111.495 where: short stacking energy: -518.651 Base-Backbone interact. energy: -0.381 local terms energy: -613.238509 where: bonds (distance) C4'-P energy: -137.676 bonds (distance) P-C4' energy: -142.090 flat angles C4'-P-C4' energy: -156.551 flat angles P-C4'-P energy: -85.037 tors. eta vs tors. theta energy: -91.884 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: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -1272.063761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.063761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.089385 (E_RNA) where: Base-Base interactions energy: -770.553 where: short stacking energy: -387.102 Base-Backbone interact. energy: 4.968 local terms energy: -507.503920 where: bonds (distance) C4'-P energy: -130.399 bonds (distance) P-C4' energy: -125.882 flat angles C4'-P-C4' energy: -128.629 flat angles P-C4'-P energy: -73.588 tors. eta vs tors. theta energy: -49.005 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: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -2955.321003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2955.321003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2955.798962 (E_RNA) where: Base-Base interactions energy: -2065.470 where: short stacking energy: -922.082 Base-Backbone interact. energy: -2.188 local terms energy: -888.141198 where: bonds (distance) C4'-P energy: -157.924 bonds (distance) P-C4' energy: -165.236 flat angles C4'-P-C4' energy: -187.308 flat angles P-C4'-P energy: -126.263 tors. eta vs tors. theta energy: -251.410 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: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -2862.632891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2862.632891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2863.226079 (E_RNA) where: Base-Base interactions energy: -1996.295 where: short stacking energy: -871.669 Base-Backbone interact. energy: -3.100 local terms energy: -863.831189 where: bonds (distance) C4'-P energy: -159.696 bonds (distance) P-C4' energy: -153.495 flat angles C4'-P-C4' energy: -195.186 flat angles P-C4'-P energy: -107.601 tors. eta vs tors. theta energy: -247.853 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: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -2704.595742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.595742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.249609 (E_RNA) where: Base-Base interactions energy: -1871.613 where: short stacking energy: -800.927 Base-Backbone interact. energy: 1.481 local terms energy: -835.117363 where: bonds (distance) C4'-P energy: -154.002 bonds (distance) P-C4' energy: -165.146 flat angles C4'-P-C4' energy: -180.846 flat angles P-C4'-P energy: -128.678 tors. eta vs tors. theta energy: -206.446 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: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -2618.795404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.795404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.076276 (E_RNA) where: Base-Base interactions energy: -1759.149 where: short stacking energy: -803.563 Base-Backbone interact. energy: -1.067 local terms energy: -858.860395 where: bonds (distance) C4'-P energy: -159.719 bonds (distance) P-C4' energy: -168.854 flat angles C4'-P-C4' energy: -170.892 flat angles P-C4'-P energy: -125.965 tors. eta vs tors. theta energy: -233.430 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: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -2427.096168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.096168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.578835 (E_RNA) where: Base-Base interactions energy: -1652.474 where: short stacking energy: -726.992 Base-Backbone interact. energy: -0.750 local terms energy: -774.355419 where: bonds (distance) C4'-P energy: -148.293 bonds (distance) P-C4' energy: -156.034 flat angles C4'-P-C4' energy: -180.044 flat angles P-C4'-P energy: -91.688 tors. eta vs tors. theta energy: -198.297 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: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -2306.702108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.702108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.498727 (E_RNA) where: Base-Base interactions energy: -1543.207 where: short stacking energy: -708.156 Base-Backbone interact. energy: -3.602 local terms energy: -760.689810 where: bonds (distance) C4'-P energy: -153.794 bonds (distance) P-C4' energy: -149.220 flat angles C4'-P-C4' energy: -158.495 flat angles P-C4'-P energy: -114.153 tors. eta vs tors. theta energy: -185.029 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: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1880.031717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.031717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.894874 (E_RNA) where: Base-Base interactions energy: -1244.659 where: short stacking energy: -559.408 Base-Backbone interact. energy: 8.772 local terms energy: -645.007179 where: bonds (distance) C4'-P energy: -135.270 bonds (distance) P-C4' energy: -156.952 flat angles C4'-P-C4' energy: -152.234 flat angles P-C4'-P energy: -100.275 tors. eta vs tors. theta energy: -100.277 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: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1818.142307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.142307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.582046 (E_RNA) where: Base-Base interactions energy: -1238.304 where: short stacking energy: -516.977 Base-Backbone interact. energy: 2.947 local terms energy: -583.225104 where: bonds (distance) C4'-P energy: -122.193 bonds (distance) P-C4' energy: -138.583 flat angles C4'-P-C4' energy: -135.769 flat angles P-C4'-P energy: -84.328 tors. eta vs tors. theta energy: -102.353 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: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1583.871183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.871183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.410949 (E_RNA) where: Base-Base interactions energy: -1012.677 where: short stacking energy: -458.187 Base-Backbone interact. energy: 4.854 local terms energy: -576.587908 where: bonds (distance) C4'-P energy: -132.283 bonds (distance) P-C4' energy: -135.585 flat angles C4'-P-C4' energy: -130.721 flat angles P-C4'-P energy: -91.137 tors. eta vs tors. theta energy: -86.863 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: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -1364.539867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.539867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.247347 (E_RNA) where: Base-Base interactions energy: -850.660 where: short stacking energy: -389.608 Base-Backbone interact. energy: -1.851 local terms energy: -512.736435 where: bonds (distance) C4'-P energy: -117.577 bonds (distance) P-C4' energy: -129.191 flat angles C4'-P-C4' energy: -136.498 flat angles P-C4'-P energy: -78.584 tors. eta vs tors. theta energy: -50.886 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: 1, replica: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -2989.825661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2989.825661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2990.207063 (E_RNA) where: Base-Base interactions energy: -2067.250 where: short stacking energy: -902.510 Base-Backbone interact. energy: -0.296 local terms energy: -922.661275 where: bonds (distance) C4'-P energy: -174.161 bonds (distance) P-C4' energy: -163.047 flat angles C4'-P-C4' energy: -195.470 flat angles P-C4'-P energy: -147.362 tors. eta vs tors. theta energy: -242.622 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: 2, replica: 4 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -2890.992254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2890.992254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.594240 (E_RNA) where: Base-Base interactions energy: -1989.353 where: short stacking energy: -834.719 Base-Backbone interact. energy: -0.582 local terms energy: -901.659773 where: bonds (distance) C4'-P energy: -180.511 bonds (distance) P-C4' energy: -172.336 flat angles C4'-P-C4' energy: -186.101 flat angles P-C4'-P energy: -118.224 tors. eta vs tors. theta energy: -244.487 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: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -2754.904728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.904728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.348068 (E_RNA) where: Base-Base interactions energy: -1910.762 where: short stacking energy: -825.650 Base-Backbone interact. energy: -3.817 local terms energy: -840.768551 where: bonds (distance) C4'-P energy: -148.392 bonds (distance) P-C4' energy: -150.017 flat angles C4'-P-C4' energy: -184.224 flat angles P-C4'-P energy: -134.664 tors. eta vs tors. theta energy: -223.472 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: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -2572.943253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.943253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.834534 (E_RNA) where: Base-Base interactions energy: -1757.919 where: short stacking energy: -791.188 Base-Backbone interact. energy: -5.147 local terms energy: -810.768157 where: bonds (distance) C4'-P energy: -139.795 bonds (distance) P-C4' energy: -152.257 flat angles C4'-P-C4' energy: -186.425 flat angles P-C4'-P energy: -122.273 tors. eta vs tors. theta energy: -210.019 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: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -2409.593903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.593903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.923370 (E_RNA) where: Base-Base interactions energy: -1621.055 where: short stacking energy: -715.582 Base-Backbone interact. energy: -1.178 local terms energy: -787.691082 where: bonds (distance) C4'-P energy: -142.170 bonds (distance) P-C4' energy: -158.398 flat angles C4'-P-C4' energy: -188.687 flat angles P-C4'-P energy: -103.181 tors. eta vs tors. theta energy: -195.256 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: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -2264.809318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.809318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.396828 (E_RNA) where: Base-Base interactions energy: -1529.682 where: short stacking energy: -686.195 Base-Backbone interact. energy: -1.621 local terms energy: -734.093413 where: bonds (distance) C4'-P energy: -149.020 bonds (distance) P-C4' energy: -139.646 flat angles C4'-P-C4' energy: -154.561 flat angles P-C4'-P energy: -104.422 tors. eta vs tors. theta energy: -186.444 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: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1916.352494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.352494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.859213 (E_RNA) where: Base-Base interactions energy: -1285.368 where: short stacking energy: -552.153 Base-Backbone interact. energy: 2.497 local terms energy: -633.987802 where: bonds (distance) C4'-P energy: -118.099 bonds (distance) P-C4' energy: -150.226 flat angles C4'-P-C4' energy: -156.169 flat angles P-C4'-P energy: -100.359 tors. eta vs tors. theta energy: -109.136 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: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1809.254710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.254710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.485348 (E_RNA) where: Base-Base interactions energy: -1195.434 where: short stacking energy: -524.320 Base-Backbone interact. energy: -3.231 local terms energy: -611.819962 where: bonds (distance) C4'-P energy: -121.783 bonds (distance) P-C4' energy: -145.383 flat angles C4'-P-C4' energy: -150.087 flat angles P-C4'-P energy: -88.656 tors. eta vs tors. theta energy: -105.911 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -1558.169919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.169919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.862057 (E_RNA) where: Base-Base interactions energy: -1012.519 where: short stacking energy: -470.425 Base-Backbone interact. energy: 1.938 local terms energy: -548.280751 where: bonds (distance) C4'-P energy: -149.804 bonds (distance) P-C4' energy: -133.012 flat angles C4'-P-C4' energy: -123.642 flat angles P-C4'-P energy: -70.301 tors. eta vs tors. theta energy: -71.522 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: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1310.402325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.402325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.066410 (E_RNA) where: Base-Base interactions energy: -829.456 where: short stacking energy: -381.056 Base-Backbone interact. energy: 0.936 local terms energy: -483.546188 where: bonds (distance) C4'-P energy: -126.283 bonds (distance) P-C4' energy: -135.743 flat angles C4'-P-C4' energy: -96.272 flat angles P-C4'-P energy: -80.138 tors. eta vs tors. theta energy: -45.110 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -2986.713538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2986.713538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2986.803921 (E_RNA) where: Base-Base interactions energy: -2081.044 where: short stacking energy: -908.138 Base-Backbone interact. energy: -4.912 local terms energy: -900.847901 where: bonds (distance) C4'-P energy: -167.859 bonds (distance) P-C4' energy: -162.890 flat angles C4'-P-C4' energy: -197.985 flat angles P-C4'-P energy: -133.557 tors. eta vs tors. theta energy: -238.557 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -2877.503897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2877.503897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2878.284804 (E_RNA) where: Base-Base interactions energy: -2030.632 where: short stacking energy: -885.299 Base-Backbone interact. energy: 6.888 local terms energy: -854.540122 where: bonds (distance) C4'-P energy: -159.766 bonds (distance) P-C4' energy: -159.079 flat angles C4'-P-C4' energy: -167.083 flat angles P-C4'-P energy: -121.564 tors. eta vs tors. theta energy: -247.048 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: 177 Temperature: 1.000000 Total energy: -2774.550428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.550428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.096764 (E_RNA) where: Base-Base interactions energy: -1907.514 where: short stacking energy: -850.301 Base-Backbone interact. energy: -1.295 local terms energy: -866.287773 where: bonds (distance) C4'-P energy: -163.846 bonds (distance) P-C4' energy: -159.448 flat angles C4'-P-C4' energy: -189.546 flat angles P-C4'-P energy: -124.796 tors. eta vs tors. theta energy: -228.652 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: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -2616.417419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.417419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.800027 (E_RNA) where: Base-Base interactions energy: -1799.681 where: short stacking energy: -812.041 Base-Backbone interact. energy: 2.209 local terms energy: -819.328301 where: bonds (distance) C4'-P energy: -139.856 bonds (distance) P-C4' energy: -141.580 flat angles C4'-P-C4' energy: -186.134 flat angles P-C4'-P energy: -121.990 tors. eta vs tors. theta energy: -229.768 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: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -2458.061940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.061940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.945675 (E_RNA) where: Base-Base interactions energy: -1686.362 where: short stacking energy: -711.866 Base-Backbone interact. energy: -4.055 local terms energy: -768.528064 where: bonds (distance) C4'-P energy: -148.444 bonds (distance) P-C4' energy: -149.082 flat angles C4'-P-C4' energy: -166.654 flat angles P-C4'-P energy: -107.199 tors. eta vs tors. theta energy: -197.149 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: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -2279.395208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.395208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.132770 (E_RNA) where: Base-Base interactions energy: -1555.475 where: short stacking energy: -701.448 Base-Backbone interact. energy: -1.700 local terms energy: -722.957191 where: bonds (distance) C4'-P energy: -122.778 bonds (distance) P-C4' energy: -147.228 flat angles C4'-P-C4' energy: -168.356 flat angles P-C4'-P energy: -98.841 tors. eta vs tors. theta energy: -185.754 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: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1976.317738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.317738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.236736 (E_RNA) where: Base-Base interactions energy: -1349.406 where: short stacking energy: -606.277 Base-Backbone interact. energy: -1.165 local terms energy: -626.665428 where: bonds (distance) C4'-P energy: -132.049 bonds (distance) P-C4' energy: -147.940 flat angles C4'-P-C4' energy: -140.969 flat angles P-C4'-P energy: -76.084 tors. eta vs tors. theta energy: -129.624 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: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1828.784501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.784501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.786536 (E_RNA) where: Base-Base interactions energy: -1208.061 where: short stacking energy: -554.361 Base-Backbone interact. energy: 3.324 local terms energy: -625.050352 where: bonds (distance) C4'-P energy: -126.783 bonds (distance) P-C4' energy: -140.359 flat angles C4'-P-C4' energy: -132.216 flat angles P-C4'-P energy: -106.651 tors. eta vs tors. theta energy: -119.041 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: 177 Temperature: 1.300000 Total energy: -1538.002925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.002925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.175698 (E_RNA) where: Base-Base interactions energy: -953.662 where: short stacking energy: -450.717 Base-Backbone interact. energy: -2.707 local terms energy: -581.806675 where: bonds (distance) C4'-P energy: -111.535 bonds (distance) P-C4' energy: -146.165 flat angles C4'-P-C4' energy: -141.565 flat angles P-C4'-P energy: -86.035 tors. eta vs tors. theta energy: -96.507 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: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -1286.313267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.313267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.735014 (E_RNA) where: Base-Base interactions energy: -798.987 where: short stacking energy: -388.997 Base-Backbone interact. energy: -2.936 local terms energy: -484.811527 where: bonds (distance) C4'-P energy: -122.309 bonds (distance) P-C4' energy: -124.925 flat angles C4'-P-C4' energy: -125.836 flat angles P-C4'-P energy: -71.563 tors. eta vs tors. theta energy: -40.179 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: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -2991.236725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2991.236725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2991.579008 (E_RNA) where: Base-Base interactions energy: -2067.358 where: short stacking energy: -917.848 Base-Backbone interact. energy: -3.032 local terms energy: -921.188702 where: bonds (distance) C4'-P energy: -163.846 bonds (distance) P-C4' energy: -174.080 flat angles C4'-P-C4' energy: -206.011 flat angles P-C4'-P energy: -120.483 tors. eta vs tors. theta energy: -256.769 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: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -2851.457728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2851.457728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2853.349109 (E_RNA) where: Base-Base interactions energy: -1963.972 where: short stacking energy: -873.617 Base-Backbone interact. energy: 2.044 local terms energy: -891.420773 where: bonds (distance) C4'-P energy: -159.791 bonds (distance) P-C4' energy: -166.924 flat angles C4'-P-C4' energy: -191.275 flat angles P-C4'-P energy: -119.828 tors. eta vs tors. theta energy: -253.603 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -2782.171868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.171868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.707134 (E_RNA) where: Base-Base interactions energy: -1937.692 where: short stacking energy: -849.123 Base-Backbone interact. energy: -2.591 local terms energy: -842.423927 where: bonds (distance) C4'-P energy: -159.717 bonds (distance) P-C4' energy: -163.515 flat angles C4'-P-C4' energy: -178.537 flat angles P-C4'-P energy: -113.940 tors. eta vs tors. theta energy: -226.715 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: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -2619.977000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.977000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.677597 (E_RNA) where: Base-Base interactions energy: -1797.335 where: short stacking energy: -803.981 Base-Backbone interact. energy: -1.588 local terms energy: -821.754155 where: bonds (distance) C4'-P energy: -148.249 bonds (distance) P-C4' energy: -155.097 flat angles C4'-P-C4' energy: -180.547 flat angles P-C4'-P energy: -108.209 tors. eta vs tors. theta energy: -229.652 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: 5, replica: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -2481.422723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.422723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.341575 (E_RNA) where: Base-Base interactions energy: -1676.419 where: short stacking energy: -761.258 Base-Backbone interact. energy: -2.426 local terms energy: -803.496455 where: bonds (distance) C4'-P energy: -131.100 bonds (distance) P-C4' energy: -156.206 flat angles C4'-P-C4' energy: -170.811 flat angles P-C4'-P energy: -121.497 tors. eta vs tors. theta energy: -223.882 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: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -2313.333353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.333353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.831306 (E_RNA) where: Base-Base interactions energy: -1582.755 where: short stacking energy: -729.597 Base-Backbone interact. energy: -1.475 local terms energy: -729.602010 where: bonds (distance) C4'-P energy: -135.308 bonds (distance) P-C4' energy: -141.255 flat angles C4'-P-C4' energy: -163.721 flat angles P-C4'-P energy: -96.881 tors. eta vs tors. theta energy: -192.437 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: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1982.479658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.479658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.930795 (E_RNA) where: Base-Base interactions energy: -1326.611 where: short stacking energy: -584.819 Base-Backbone interact. energy: -3.420 local terms energy: -652.900056 where: bonds (distance) C4'-P energy: -136.662 bonds (distance) P-C4' energy: -141.074 flat angles C4'-P-C4' energy: -154.288 flat angles P-C4'-P energy: -94.931 tors. eta vs tors. theta energy: -125.945 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: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1813.177288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.177288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.401247 (E_RNA) where: Base-Base interactions energy: -1233.527 where: short stacking energy: -576.825 Base-Backbone interact. energy: -3.921 local terms energy: -575.953077 where: bonds (distance) C4'-P energy: -125.048 bonds (distance) P-C4' energy: -124.895 flat angles C4'-P-C4' energy: -132.729 flat angles P-C4'-P energy: -73.229 tors. eta vs tors. theta energy: -120.051 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: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1546.647329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.647329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.009838 (E_RNA) where: Base-Base interactions energy: -996.110 where: short stacking energy: -471.886 Base-Backbone interact. energy: 0.483 local terms energy: -551.382991 where: bonds (distance) C4'-P energy: -144.226 bonds (distance) P-C4' energy: -140.636 flat angles C4'-P-C4' energy: -133.184 flat angles P-C4'-P energy: -58.449 tors. eta vs tors. theta energy: -74.888 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: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -1331.373024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.373024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.092160 (E_RNA) where: Base-Base interactions energy: -804.488 where: short stacking energy: -365.815 Base-Backbone interact. energy: -0.899 local terms energy: -526.705149 where: bonds (distance) C4'-P energy: -145.404 bonds (distance) P-C4' energy: -135.833 flat angles C4'-P-C4' energy: -126.702 flat angles P-C4'-P energy: -75.157 tors. eta vs tors. theta energy: -43.610 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: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -3041.968706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3041.968706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3042.342920 (E_RNA) where: Base-Base interactions energy: -2112.755 where: short stacking energy: -935.146 Base-Backbone interact. energy: -3.219 local terms energy: -926.368923 where: bonds (distance) C4'-P energy: -162.435 bonds (distance) P-C4' energy: -162.097 flat angles C4'-P-C4' energy: -199.914 flat angles P-C4'-P energy: -135.386 tors. eta vs tors. theta energy: -266.538 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: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -2870.211944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2870.211944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2871.127053 (E_RNA) where: Base-Base interactions energy: -1969.553 where: short stacking energy: -877.393 Base-Backbone interact. energy: -3.480 local terms energy: -898.094179 where: bonds (distance) C4'-P energy: -149.041 bonds (distance) P-C4' energy: -180.967 flat angles C4'-P-C4' energy: -188.101 flat angles P-C4'-P energy: -126.488 tors. eta vs tors. theta energy: -253.497 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: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -2749.620136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2749.620136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.000397 (E_RNA) where: Base-Base interactions energy: -1930.517 where: short stacking energy: -819.866 Base-Backbone interact. energy: -2.785 local terms energy: -816.698571 where: bonds (distance) C4'-P energy: -157.040 bonds (distance) P-C4' energy: -151.579 flat angles C4'-P-C4' energy: -168.581 flat angles P-C4'-P energy: -125.333 tors. eta vs tors. theta energy: -214.166 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: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -2635.779755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.779755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.660989 (E_RNA) where: Base-Base interactions energy: -1784.102 where: short stacking energy: -810.734 Base-Backbone interact. energy: -3.679 local terms energy: -848.880315 where: bonds (distance) C4'-P energy: -153.327 bonds (distance) P-C4' energy: -165.055 flat angles C4'-P-C4' energy: -176.442 flat angles P-C4'-P energy: -118.084 tors. eta vs tors. theta energy: -235.972 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: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -2450.917709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.917709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.615423 (E_RNA) where: Base-Base interactions energy: -1667.179 where: short stacking energy: -728.643 Base-Backbone interact. energy: 3.101 local terms energy: -787.537069 where: bonds (distance) C4'-P energy: -157.504 bonds (distance) P-C4' energy: -167.809 flat angles C4'-P-C4' energy: -168.759 flat angles P-C4'-P energy: -107.658 tors. eta vs tors. theta energy: -185.807 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: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -2282.389925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.389925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.296503 (E_RNA) where: Base-Base interactions energy: -1592.503 where: short stacking energy: -696.878 Base-Backbone interact. energy: 1.021 local terms energy: -691.814434 where: bonds (distance) C4'-P energy: -148.108 bonds (distance) P-C4' energy: -134.821 flat angles C4'-P-C4' energy: -146.077 flat angles P-C4'-P energy: -94.563 tors. eta vs tors. theta energy: -168.246 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: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1945.317534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.317534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.825502 (E_RNA) where: Base-Base interactions energy: -1242.262 where: short stacking energy: -595.483 Base-Backbone interact. energy: 0.189 local terms energy: -703.752231 where: bonds (distance) C4'-P energy: -117.196 bonds (distance) P-C4' energy: -168.368 flat angles C4'-P-C4' energy: -174.605 flat angles P-C4'-P energy: -109.822 tors. eta vs tors. theta energy: -133.762 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: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1816.587359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.587359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.218472 (E_RNA) where: Base-Base interactions energy: -1221.217 where: short stacking energy: -525.407 Base-Backbone interact. energy: -0.031 local terms energy: -595.970720 where: bonds (distance) C4'-P energy: -119.201 bonds (distance) P-C4' energy: -143.571 flat angles C4'-P-C4' energy: -167.184 flat angles P-C4'-P energy: -70.198 tors. eta vs tors. theta energy: -95.816 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: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -1468.338011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.338011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.268667 (E_RNA) where: Base-Base interactions energy: -936.867 where: short stacking energy: -451.356 Base-Backbone interact. energy: 6.268 local terms energy: -538.670266 where: bonds (distance) C4'-P energy: -119.071 bonds (distance) P-C4' energy: -138.118 flat angles C4'-P-C4' energy: -127.420 flat angles P-C4'-P energy: -79.929 tors. eta vs tors. theta energy: -74.132 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: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -1309.761962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.761962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.428576 (E_RNA) where: Base-Base interactions energy: -801.897 where: short stacking energy: -349.361 Base-Backbone interact. energy: -3.080 local terms energy: -505.451493 where: bonds (distance) C4'-P energy: -126.034 bonds (distance) P-C4' energy: -160.215 flat angles C4'-P-C4' energy: -116.808 flat angles P-C4'-P energy: -72.425 tors. eta vs tors. theta energy: -29.969 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: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -2950.646304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2950.646304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2951.582267 (E_RNA) where: Base-Base interactions energy: -2038.171 where: short stacking energy: -885.218 Base-Backbone interact. energy: 1.043 local terms energy: -914.454956 where: bonds (distance) C4'-P energy: -165.084 bonds (distance) P-C4' energy: -171.395 flat angles C4'-P-C4' energy: -198.424 flat angles P-C4'-P energy: -135.244 tors. eta vs tors. theta energy: -244.308 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: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -2878.415745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2878.415745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.028672 (E_RNA) where: Base-Base interactions energy: -1990.270 where: short stacking energy: -875.745 Base-Backbone interact. energy: -3.329 local terms energy: -885.429835 where: bonds (distance) C4'-P energy: -156.684 bonds (distance) P-C4' energy: -159.423 flat angles C4'-P-C4' energy: -196.954 flat angles P-C4'-P energy: -119.566 tors. eta vs tors. theta energy: -252.803 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: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -2712.150271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.150271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.723608 (E_RNA) where: Base-Base interactions energy: -1893.751 where: short stacking energy: -774.229 Base-Backbone interact. energy: -1.577 local terms energy: -817.396041 where: bonds (distance) C4'-P energy: -147.942 bonds (distance) P-C4' energy: -160.250 flat angles C4'-P-C4' energy: -175.807 flat angles P-C4'-P energy: -119.076 tors. eta vs tors. theta energy: -214.322 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: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -2589.668368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.668368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.928623 (E_RNA) where: Base-Base interactions energy: -1764.528 where: short stacking energy: -794.136 Base-Backbone interact. energy: -4.294 local terms energy: -821.106802 where: bonds (distance) C4'-P energy: -139.613 bonds (distance) P-C4' energy: -150.138 flat angles C4'-P-C4' energy: -181.390 flat angles P-C4'-P energy: -116.065 tors. eta vs tors. theta energy: -233.901 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: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -2486.331971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.331971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.996392 (E_RNA) where: Base-Base interactions energy: -1712.404 where: short stacking energy: -742.740 Base-Backbone interact. energy: 0.402 local terms energy: -774.994392 where: bonds (distance) C4'-P energy: -149.917 bonds (distance) P-C4' energy: -153.658 flat angles C4'-P-C4' energy: -166.701 flat angles P-C4'-P energy: -109.677 tors. eta vs tors. theta energy: -195.041 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: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -2323.911307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.911307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.504077 (E_RNA) where: Base-Base interactions energy: -1562.490 where: short stacking energy: -715.960 Base-Backbone interact. energy: -0.517 local terms energy: -761.496966 where: bonds (distance) C4'-P energy: -141.381 bonds (distance) P-C4' energy: -156.962 flat angles C4'-P-C4' energy: -159.234 flat angles P-C4'-P energy: -112.942 tors. eta vs tors. theta energy: -190.977 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: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1931.948044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.948044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.756656 (E_RNA) where: Base-Base interactions energy: -1285.041 where: short stacking energy: -610.697 Base-Backbone interact. energy: 2.920 local terms energy: -650.636299 where: bonds (distance) C4'-P energy: -134.364 bonds (distance) P-C4' energy: -147.886 flat angles C4'-P-C4' energy: -148.563 flat angles P-C4'-P energy: -95.571 tors. eta vs tors. theta energy: -124.252 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: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1818.438029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.438029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.924839 (E_RNA) where: Base-Base interactions energy: -1201.835 where: short stacking energy: -558.475 Base-Backbone interact. energy: -1.453 local terms energy: -615.636239 where: bonds (distance) C4'-P energy: -126.675 bonds (distance) P-C4' energy: -112.474 flat angles C4'-P-C4' energy: -152.076 flat angles P-C4'-P energy: -96.710 tors. eta vs tors. theta energy: -127.701 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: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1509.326222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.326222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.631930 (E_RNA) where: Base-Base interactions energy: -947.484 where: short stacking energy: -441.210 Base-Backbone interact. energy: -2.766 local terms energy: -560.381926 where: bonds (distance) C4'-P energy: -126.349 bonds (distance) P-C4' energy: -153.963 flat angles C4'-P-C4' energy: -131.386 flat angles P-C4'-P energy: -90.388 tors. eta vs tors. theta energy: -58.295 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: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -1390.047355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.047355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.459004 (E_RNA) where: Base-Base interactions energy: -904.009 where: short stacking energy: -423.310 Base-Backbone interact. energy: 1.550 local terms energy: -487.999943 where: bonds (distance) C4'-P energy: -128.600 bonds (distance) P-C4' energy: -135.660 flat angles C4'-P-C4' energy: -125.648 flat angles P-C4'-P energy: -61.228 tors. eta vs tors. theta energy: -36.864 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: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -2998.942890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2998.942890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2999.126790 (E_RNA) where: Base-Base interactions energy: -2090.934 where: short stacking energy: -901.630 Base-Backbone interact. energy: -3.464 local terms energy: -904.728740 where: bonds (distance) C4'-P energy: -153.866 bonds (distance) P-C4' energy: -169.258 flat angles C4'-P-C4' energy: -193.140 flat angles P-C4'-P energy: -136.860 tors. eta vs tors. theta energy: -251.604 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: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -2870.777932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2870.777932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2871.674545 (E_RNA) where: Base-Base interactions energy: -2012.833 where: short stacking energy: -890.251 Base-Backbone interact. energy: -0.584 local terms energy: -858.256731 where: bonds (distance) C4'-P energy: -163.285 bonds (distance) P-C4' energy: -147.009 flat angles C4'-P-C4' energy: -200.508 flat angles P-C4'-P energy: -116.232 tors. eta vs tors. theta energy: -231.222 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: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -2744.992250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.992250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.151820 (E_RNA) where: Base-Base interactions energy: -1914.808 where: short stacking energy: -797.162 Base-Backbone interact. energy: -0.812 local terms energy: -829.531454 where: bonds (distance) C4'-P energy: -158.142 bonds (distance) P-C4' energy: -154.767 flat angles C4'-P-C4' energy: -194.262 flat angles P-C4'-P energy: -97.021 tors. eta vs tors. theta energy: -225.338 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: 4, replica: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -2593.027141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.027141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.631328 (E_RNA) where: Base-Base interactions energy: -1786.232 where: short stacking energy: -846.272 Base-Backbone interact. energy: 5.610 local terms energy: -813.009503 where: bonds (distance) C4'-P energy: -144.696 bonds (distance) P-C4' energy: -154.198 flat angles C4'-P-C4' energy: -172.516 flat angles P-C4'-P energy: -107.954 tors. eta vs tors. theta energy: -233.646 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: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -2531.614822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.614822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.282959 (E_RNA) where: Base-Base interactions energy: -1758.183 where: short stacking energy: -753.753 Base-Backbone interact. energy: -1.244 local terms energy: -772.855671 where: bonds (distance) C4'-P energy: -147.647 bonds (distance) P-C4' energy: -153.041 flat angles C4'-P-C4' energy: -174.995 flat angles P-C4'-P energy: -99.748 tors. eta vs tors. theta energy: -197.425 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: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -2357.751370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.751370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.491512 (E_RNA) where: Base-Base interactions energy: -1609.838 where: short stacking energy: -714.340 Base-Backbone interact. energy: -4.269 local terms energy: -744.384066 where: bonds (distance) C4'-P energy: -139.442 bonds (distance) P-C4' energy: -143.356 flat angles C4'-P-C4' energy: -159.676 flat angles P-C4'-P energy: -98.408 tors. eta vs tors. theta energy: -203.502 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: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1933.271060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.271060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.380635 (E_RNA) where: Base-Base interactions energy: -1299.087 where: short stacking energy: -576.575 Base-Backbone interact. energy: -0.867 local terms energy: -634.426690 where: bonds (distance) C4'-P energy: -112.386 bonds (distance) P-C4' energy: -146.829 flat angles C4'-P-C4' energy: -159.694 flat angles P-C4'-P energy: -97.078 tors. eta vs tors. theta energy: -118.439 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: 181 Temperature: 1.250000 Total energy: -1829.015668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.015668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.193741 (E_RNA) where: Base-Base interactions energy: -1210.572 where: short stacking energy: -529.497 Base-Backbone interact. energy: -2.283 local terms energy: -617.338397 where: bonds (distance) C4'-P energy: -135.899 bonds (distance) P-C4' energy: -138.140 flat angles C4'-P-C4' energy: -131.832 flat angles P-C4'-P energy: -102.958 tors. eta vs tors. theta energy: -108.509 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: 9, replica: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1464.435958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.435958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.844967 (E_RNA) where: Base-Base interactions energy: -906.800 where: short stacking energy: -381.370 Base-Backbone interact. energy: -2.469 local terms energy: -555.575938 where: bonds (distance) C4'-P energy: -123.837 bonds (distance) P-C4' energy: -145.532 flat angles C4'-P-C4' energy: -134.383 flat angles P-C4'-P energy: -93.097 tors. eta vs tors. theta energy: -58.727 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1358.088895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.088895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.732564 (E_RNA) where: Base-Base interactions energy: -887.528 where: short stacking energy: -416.139 Base-Backbone interact. energy: 7.585 local terms energy: -478.789149 where: bonds (distance) C4'-P energy: -106.175 bonds (distance) P-C4' energy: -125.770 flat angles C4'-P-C4' energy: -114.487 flat angles P-C4'-P energy: -70.874 tors. eta vs tors. theta energy: -61.483 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: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -2974.538390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2974.538390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2974.798981 (E_RNA) where: Base-Base interactions energy: -2061.238 where: short stacking energy: -896.399 Base-Backbone interact. energy: -3.592 local terms energy: -909.969234 where: bonds (distance) C4'-P energy: -161.304 bonds (distance) P-C4' energy: -167.330 flat angles C4'-P-C4' energy: -200.719 flat angles P-C4'-P energy: -126.167 tors. eta vs tors. theta energy: -254.448 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: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -2887.836807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2887.836807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2888.846439 (E_RNA) where: Base-Base interactions energy: -1990.900 where: short stacking energy: -870.245 Base-Backbone interact. energy: -5.248 local terms energy: -892.698279 where: bonds (distance) C4'-P energy: -166.419 bonds (distance) P-C4' energy: -162.985 flat angles C4'-P-C4' energy: -200.271 flat angles P-C4'-P energy: -120.033 tors. eta vs tors. theta energy: -242.991 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: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -2749.482682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2749.482682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.082729 (E_RNA) where: Base-Base interactions energy: -1895.828 where: short stacking energy: -811.596 Base-Backbone interact. energy: -2.708 local terms energy: -851.546983 where: bonds (distance) C4'-P energy: -149.323 bonds (distance) P-C4' energy: -164.222 flat angles C4'-P-C4' energy: -182.288 flat angles P-C4'-P energy: -120.735 tors. eta vs tors. theta energy: -234.979 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: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -2586.634439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.634439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.383445 (E_RNA) where: Base-Base interactions energy: -1768.794 where: short stacking energy: -779.301 Base-Backbone interact. energy: -2.253 local terms energy: -816.336188 where: bonds (distance) C4'-P energy: -140.566 bonds (distance) P-C4' energy: -162.942 flat angles C4'-P-C4' energy: -179.778 flat angles P-C4'-P energy: -117.831 tors. eta vs tors. theta energy: -215.219 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: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -2523.197572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.197572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.567076 (E_RNA) where: Base-Base interactions energy: -1729.243 where: short stacking energy: -759.598 Base-Backbone interact. energy: -3.523 local terms energy: -790.800725 where: bonds (distance) C4'-P energy: -148.157 bonds (distance) P-C4' energy: -157.531 flat angles C4'-P-C4' energy: -158.847 flat angles P-C4'-P energy: -111.511 tors. eta vs tors. theta energy: -214.755 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: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -2357.407967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.407967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.249415 (E_RNA) where: Base-Base interactions energy: -1599.617 where: short stacking energy: -704.189 Base-Backbone interact. energy: -4.941 local terms energy: -753.691497 where: bonds (distance) C4'-P energy: -135.053 bonds (distance) P-C4' energy: -152.329 flat angles C4'-P-C4' energy: -179.167 flat angles P-C4'-P energy: -102.523 tors. eta vs tors. theta energy: -184.619 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: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1942.445897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.445897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.119043 (E_RNA) where: Base-Base interactions energy: -1292.950 where: short stacking energy: -558.660 Base-Backbone interact. energy: 5.287 local terms energy: -655.455860 where: bonds (distance) C4'-P energy: -131.448 bonds (distance) P-C4' energy: -156.483 flat angles C4'-P-C4' energy: -154.371 flat angles P-C4'-P energy: -99.519 tors. eta vs tors. theta energy: -113.635 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: 182 Temperature: 1.250000 Total energy: -1733.224271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.224271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.998369 (E_RNA) where: Base-Base interactions energy: -1137.257 where: short stacking energy: -538.511 Base-Backbone interact. energy: 0.456 local terms energy: -597.197905 where: bonds (distance) C4'-P energy: -140.635 bonds (distance) P-C4' energy: -121.392 flat angles C4'-P-C4' energy: -148.773 flat angles P-C4'-P energy: -89.954 tors. eta vs tors. theta energy: -96.444 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: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -1423.343198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.343198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.411598 (E_RNA) where: Base-Base interactions energy: -883.593 where: short stacking energy: -403.611 Base-Backbone interact. energy: 6.093 local terms energy: -546.911692 where: bonds (distance) C4'-P energy: -118.479 bonds (distance) P-C4' energy: -151.646 flat angles C4'-P-C4' energy: -127.534 flat angles P-C4'-P energy: -86.844 tors. eta vs tors. theta energy: -62.408 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: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -1333.888848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.888848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.892930 (E_RNA) where: Base-Base interactions energy: -835.179 where: short stacking energy: -370.781 Base-Backbone interact. energy: 0.819 local terms energy: -500.532912 where: bonds (distance) C4'-P energy: -121.458 bonds (distance) P-C4' energy: -154.510 flat angles C4'-P-C4' energy: -121.051 flat angles P-C4'-P energy: -63.307 tors. eta vs tors. theta energy: -40.207 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: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -2969.361535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2969.361535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2969.424460 (E_RNA) where: Base-Base interactions energy: -2084.500 where: short stacking energy: -922.260 Base-Backbone interact. energy: -3.523 local terms energy: -881.401413 where: bonds (distance) C4'-P energy: -158.571 bonds (distance) P-C4' energy: -157.688 flat angles C4'-P-C4' energy: -181.267 flat angles P-C4'-P energy: -126.059 tors. eta vs tors. theta energy: -257.817 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -2841.043920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2841.043920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.992884 (E_RNA) where: Base-Base interactions energy: -1983.104 where: short stacking energy: -856.922 Base-Backbone interact. energy: -2.135 local terms energy: -856.754008 where: bonds (distance) C4'-P energy: -159.065 bonds (distance) P-C4' energy: -160.071 flat angles C4'-P-C4' energy: -186.090 flat angles P-C4'-P energy: -122.303 tors. eta vs tors. theta energy: -229.225 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: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -2699.922714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.922714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.437269 (E_RNA) where: Base-Base interactions energy: -1870.863 where: short stacking energy: -781.653 Base-Backbone interact. energy: -0.898 local terms energy: -828.676390 where: bonds (distance) C4'-P energy: -158.015 bonds (distance) P-C4' energy: -169.938 flat angles C4'-P-C4' energy: -174.931 flat angles P-C4'-P energy: -117.095 tors. eta vs tors. theta energy: -208.697 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: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -2622.681560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.681560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.365843 (E_RNA) where: Base-Base interactions energy: -1789.127 where: short stacking energy: -825.152 Base-Backbone interact. energy: -1.466 local terms energy: -832.772116 where: bonds (distance) C4'-P energy: -143.851 bonds (distance) P-C4' energy: -152.617 flat angles C4'-P-C4' energy: -176.444 flat angles P-C4'-P energy: -122.488 tors. eta vs tors. theta energy: -237.371 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: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -2520.429481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.429481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.196752 (E_RNA) where: Base-Base interactions energy: -1721.557 where: short stacking energy: -751.987 Base-Backbone interact. energy: -2.395 local terms energy: -797.243932 where: bonds (distance) C4'-P energy: -136.559 bonds (distance) P-C4' energy: -151.345 flat angles C4'-P-C4' energy: -177.211 flat angles P-C4'-P energy: -115.635 tors. eta vs tors. theta energy: -216.493 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: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -2348.898290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.898290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.953472 (E_RNA) where: Base-Base interactions energy: -1620.069 where: short stacking energy: -698.383 Base-Backbone interact. energy: -0.762 local terms energy: -729.122725 where: bonds (distance) C4'-P energy: -126.298 bonds (distance) P-C4' energy: -157.162 flat angles C4'-P-C4' energy: -173.130 flat angles P-C4'-P energy: -96.813 tors. eta vs tors. theta energy: -175.719 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: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1938.290135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.290135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.620500 (E_RNA) where: Base-Base interactions energy: -1273.354 where: short stacking energy: -548.387 Base-Backbone interact. energy: -3.962 local terms energy: -662.304342 where: bonds (distance) C4'-P energy: -146.738 bonds (distance) P-C4' energy: -142.234 flat angles C4'-P-C4' energy: -163.373 flat angles P-C4'-P energy: -84.478 tors. eta vs tors. theta energy: -125.481 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: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1677.031954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.031954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.857308 (E_RNA) where: Base-Base interactions energy: -1074.926 where: short stacking energy: -481.506 Base-Backbone interact. energy: 0.923 local terms energy: -603.854130 where: bonds (distance) C4'-P energy: -125.244 bonds (distance) P-C4' energy: -156.453 flat angles C4'-P-C4' energy: -140.049 flat angles P-C4'-P energy: -94.848 tors. eta vs tors. theta energy: -87.261 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: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -1427.141498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.141498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.249074 (E_RNA) where: Base-Base interactions energy: -867.280 where: short stacking energy: -426.452 Base-Backbone interact. energy: -5.027 local terms energy: -555.942530 where: bonds (distance) C4'-P energy: -131.988 bonds (distance) P-C4' energy: -147.140 flat angles C4'-P-C4' energy: -133.986 flat angles P-C4'-P energy: -65.266 tors. eta vs tors. theta energy: -77.562 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: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -1283.027463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.027463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.720605 (E_RNA) where: Base-Base interactions energy: -811.792 where: short stacking energy: -355.002 Base-Backbone interact. energy: -1.764 local terms energy: -470.164234 where: bonds (distance) C4'-P energy: -119.897 bonds (distance) P-C4' energy: -125.148 flat angles C4'-P-C4' energy: -121.496 flat angles P-C4'-P energy: -69.237 tors. eta vs tors. theta energy: -34.387 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: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -2961.515009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2961.515009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2962.392924 (E_RNA) where: Base-Base interactions energy: -2067.056 where: short stacking energy: -930.194 Base-Backbone interact. energy: -5.545 local terms energy: -889.792164 where: bonds (distance) C4'-P energy: -162.812 bonds (distance) P-C4' energy: -153.789 flat angles C4'-P-C4' energy: -191.510 flat angles P-C4'-P energy: -130.697 tors. eta vs tors. theta energy: -250.983 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: 184 Temperature: 0.950000 Total energy: -2905.617954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2905.617954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2905.942564 (E_RNA) where: Base-Base interactions energy: -2033.726 where: short stacking energy: -911.892 Base-Backbone interact. energy: 0.474 local terms energy: -872.691364 where: bonds (distance) C4'-P energy: -143.705 bonds (distance) P-C4' energy: -161.452 flat angles C4'-P-C4' energy: -188.035 flat angles P-C4'-P energy: -129.911 tors. eta vs tors. theta energy: -249.588 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: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -2731.920563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.920563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.461666 (E_RNA) where: Base-Base interactions energy: -1878.576 where: short stacking energy: -802.876 Base-Backbone interact. energy: -6.592 local terms energy: -847.293209 where: bonds (distance) C4'-P energy: -150.822 bonds (distance) P-C4' energy: -154.198 flat angles C4'-P-C4' energy: -181.972 flat angles P-C4'-P energy: -129.061 tors. eta vs tors. theta energy: -231.241 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: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -2628.485280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.485280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.906399 (E_RNA) where: Base-Base interactions energy: -1800.088 where: short stacking energy: -801.256 Base-Backbone interact. energy: 0.119 local terms energy: -828.937404 where: bonds (distance) C4'-P energy: -146.348 bonds (distance) P-C4' energy: -166.109 flat angles C4'-P-C4' energy: -170.171 flat angles P-C4'-P energy: -116.499 tors. eta vs tors. theta energy: -229.810 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: 184 Temperature: 1.100000 Total energy: -2545.626513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.626513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.438753 (E_RNA) where: Base-Base interactions energy: -1764.652 where: short stacking energy: -753.561 Base-Backbone interact. energy: -1.172 local terms energy: -780.615328 where: bonds (distance) C4'-P energy: -138.327 bonds (distance) P-C4' energy: -155.824 flat angles C4'-P-C4' energy: -165.073 flat angles P-C4'-P energy: -114.804 tors. eta vs tors. theta energy: -206.587 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: 184 Temperature: 1.150000 Total energy: -2346.636694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.636694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.667316 (E_RNA) where: Base-Base interactions energy: -1594.216 where: short stacking energy: -687.736 Base-Backbone interact. energy: -1.928 local terms energy: -751.523655 where: bonds (distance) C4'-P energy: -151.678 bonds (distance) P-C4' energy: -161.870 flat angles C4'-P-C4' energy: -161.438 flat angles P-C4'-P energy: -97.597 tors. eta vs tors. theta energy: -178.940 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: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1955.240232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.240232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.925033 (E_RNA) where: Base-Base interactions energy: -1320.802 where: short stacking energy: -582.523 Base-Backbone interact. energy: -1.599 local terms energy: -633.524112 where: bonds (distance) C4'-P energy: -121.197 bonds (distance) P-C4' energy: -151.335 flat angles C4'-P-C4' energy: -145.703 flat angles P-C4'-P energy: -93.662 tors. eta vs tors. theta energy: -121.628 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: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -1733.457653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.457653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.207990 (E_RNA) where: Base-Base interactions energy: -1098.928 where: short stacking energy: -515.578 Base-Backbone interact. energy: -2.051 local terms energy: -633.229694 where: bonds (distance) C4'-P energy: -134.289 bonds (distance) P-C4' energy: -144.775 flat angles C4'-P-C4' energy: -139.044 flat angles P-C4'-P energy: -100.214 tors. eta vs tors. theta energy: -114.908 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: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -1336.059624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.059624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.434425 (E_RNA) where: Base-Base interactions energy: -816.754 where: short stacking energy: -390.087 Base-Backbone interact. energy: 2.959 local terms energy: -522.639057 where: bonds (distance) C4'-P energy: -140.520 bonds (distance) P-C4' energy: -131.517 flat angles C4'-P-C4' energy: -125.268 flat angles P-C4'-P energy: -78.871 tors. eta vs tors. theta energy: -46.463 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: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1358.770984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.770984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.246314 (E_RNA) where: Base-Base interactions energy: -818.677 where: short stacking energy: -372.848 Base-Backbone interact. energy: -0.656 local terms energy: -539.912867 where: bonds (distance) C4'-P energy: -135.866 bonds (distance) P-C4' energy: -166.653 flat angles C4'-P-C4' energy: -117.644 flat angles P-C4'-P energy: -69.426 tors. eta vs tors. theta energy: -50.324 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: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -2950.513785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2950.513785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2950.996658 (E_RNA) where: Base-Base interactions energy: -2064.077 where: short stacking energy: -913.337 Base-Backbone interact. energy: -2.328 local terms energy: -884.591597 where: bonds (distance) C4'-P energy: -152.851 bonds (distance) P-C4' energy: -167.624 flat angles C4'-P-C4' energy: -195.957 flat angles P-C4'-P energy: -117.326 tors. eta vs tors. theta energy: -250.834 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: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -2899.373862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2899.373862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2900.012415 (E_RNA) where: Base-Base interactions energy: -2014.170 where: short stacking energy: -892.005 Base-Backbone interact. energy: -3.548 local terms energy: -882.294230 where: bonds (distance) C4'-P energy: -157.022 bonds (distance) P-C4' energy: -167.720 flat angles C4'-P-C4' energy: -184.098 flat angles P-C4'-P energy: -126.669 tors. eta vs tors. theta energy: -246.785 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: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -2805.138713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2805.138713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.795584 (E_RNA) where: Base-Base interactions energy: -1939.602 where: short stacking energy: -846.304 Base-Backbone interact. energy: 0.400 local terms energy: -866.593112 where: bonds (distance) C4'-P energy: -161.559 bonds (distance) P-C4' energy: -160.602 flat angles C4'-P-C4' energy: -184.327 flat angles P-C4'-P energy: -125.048 tors. eta vs tors. theta energy: -235.057 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: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -2624.251999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.251999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.769933 (E_RNA) where: Base-Base interactions energy: -1813.301 where: short stacking energy: -809.962 Base-Backbone interact. energy: 5.891 local terms energy: -817.359066 where: bonds (distance) C4'-P energy: -146.633 bonds (distance) P-C4' energy: -154.001 flat angles C4'-P-C4' energy: -185.155 flat angles P-C4'-P energy: -111.375 tors. eta vs tors. theta energy: -220.195 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: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -2477.536896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.536896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.884153 (E_RNA) where: Base-Base interactions energy: -1724.985 where: short stacking energy: -753.015 Base-Backbone interact. energy: -0.175 local terms energy: -752.723879 where: bonds (distance) C4'-P energy: -124.487 bonds (distance) P-C4' energy: -161.525 flat angles C4'-P-C4' energy: -163.861 flat angles P-C4'-P energy: -107.339 tors. eta vs tors. theta energy: -195.512 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: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -2380.774891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.774891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.425286 (E_RNA) where: Base-Base interactions energy: -1668.217 where: short stacking energy: -731.449 Base-Backbone interact. energy: -0.906 local terms energy: -712.301725 where: bonds (distance) C4'-P energy: -134.528 bonds (distance) P-C4' energy: -134.546 flat angles C4'-P-C4' energy: -148.137 flat angles P-C4'-P energy: -103.471 tors. eta vs tors. theta energy: -191.620 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: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1988.890294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.890294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.924969 (E_RNA) where: Base-Base interactions energy: -1324.660 where: short stacking energy: -587.095 Base-Backbone interact. energy: -3.357 local terms energy: -660.908045 where: bonds (distance) C4'-P energy: -147.271 bonds (distance) P-C4' energy: -132.096 flat angles C4'-P-C4' energy: -146.392 flat angles P-C4'-P energy: -87.442 tors. eta vs tors. theta energy: -147.707 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1595.866665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.866665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.374774 (E_RNA) where: Base-Base interactions energy: -1024.465 where: short stacking energy: -473.680 Base-Backbone interact. energy: 1.239 local terms energy: -573.148938 where: bonds (distance) C4'-P energy: -128.063 bonds (distance) P-C4' energy: -130.740 flat angles C4'-P-C4' energy: -151.889 flat angles P-C4'-P energy: -84.771 tors. eta vs tors. theta energy: -77.685 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: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1390.199841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.199841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.788735 (E_RNA) where: Base-Base interactions energy: -842.211 where: short stacking energy: -414.345 Base-Backbone interact. energy: -1.141 local terms energy: -548.436760 where: bonds (distance) C4'-P energy: -143.834 bonds (distance) P-C4' energy: -135.994 flat angles C4'-P-C4' energy: -139.726 flat angles P-C4'-P energy: -78.585 tors. eta vs tors. theta energy: -50.298 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: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -1292.264207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.264207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.741472 (E_RNA) where: Base-Base interactions energy: -802.849 where: short stacking energy: -378.532 Base-Backbone interact. energy: -0.829 local terms energy: -489.063702 where: bonds (distance) C4'-P energy: -115.301 bonds (distance) P-C4' energy: -126.117 flat angles C4'-P-C4' energy: -114.194 flat angles P-C4'-P energy: -78.009 tors. eta vs tors. theta energy: -55.442 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: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -2936.208209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2936.208209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2936.817467 (E_RNA) where: Base-Base interactions energy: -2027.720 where: short stacking energy: -905.075 Base-Backbone interact. energy: -4.841 local terms energy: -904.256535 where: bonds (distance) C4'-P energy: -154.269 bonds (distance) P-C4' energy: -174.898 flat angles C4'-P-C4' energy: -195.520 flat angles P-C4'-P energy: -130.135 tors. eta vs tors. theta energy: -249.434 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: 186 Temperature: 0.950000 Total energy: -2890.600690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2890.600690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.085268 (E_RNA) where: Base-Base interactions energy: -1996.595 where: short stacking energy: -874.258 Base-Backbone interact. energy: -1.081 local terms energy: -893.409264 where: bonds (distance) C4'-P energy: -160.522 bonds (distance) P-C4' energy: -177.967 flat angles C4'-P-C4' energy: -178.141 flat angles P-C4'-P energy: -130.300 tors. eta vs tors. theta energy: -246.479 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: 186 Temperature: 1.000000 Total energy: -2753.908182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.908182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.361728 (E_RNA) where: Base-Base interactions energy: -1926.924 where: short stacking energy: -823.594 Base-Backbone interact. energy: -2.551 local terms energy: -824.887013 where: bonds (distance) C4'-P energy: -136.335 bonds (distance) P-C4' energy: -156.119 flat angles C4'-P-C4' energy: -184.879 flat angles P-C4'-P energy: -124.317 tors. eta vs tors. theta energy: -223.238 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: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -2551.492777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.492777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.790587 (E_RNA) where: Base-Base interactions energy: -1705.103 where: short stacking energy: -777.106 Base-Backbone interact. energy: -4.816 local terms energy: -841.872508 where: bonds (distance) C4'-P energy: -160.296 bonds (distance) P-C4' energy: -151.625 flat angles C4'-P-C4' energy: -188.887 flat angles P-C4'-P energy: -119.966 tors. eta vs tors. theta energy: -221.098 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: 186 Temperature: 1.100000 Total energy: -2486.468530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.468530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.783196 (E_RNA) where: Base-Base interactions energy: -1729.595 where: short stacking energy: -755.443 Base-Backbone interact. energy: -1.984 local terms energy: -755.204037 where: bonds (distance) C4'-P energy: -132.662 bonds (distance) P-C4' energy: -155.031 flat angles C4'-P-C4' energy: -173.991 flat angles P-C4'-P energy: -99.014 tors. eta vs tors. theta energy: -194.505 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: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -2362.937658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.937658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.620995 (E_RNA) where: Base-Base interactions energy: -1610.517 where: short stacking energy: -708.826 Base-Backbone interact. energy: 3.469 local terms energy: -756.572791 where: bonds (distance) C4'-P energy: -141.505 bonds (distance) P-C4' energy: -144.937 flat angles C4'-P-C4' energy: -173.086 flat angles P-C4'-P energy: -110.323 tors. eta vs tors. theta energy: -186.721 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: 186 Temperature: 1.200000 Total energy: -1987.804918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.804918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.501088 (E_RNA) where: Base-Base interactions energy: -1321.318 where: short stacking energy: -605.732 Base-Backbone interact. energy: 0.667 local terms energy: -667.849824 where: bonds (distance) C4'-P energy: -148.909 bonds (distance) P-C4' energy: -146.356 flat angles C4'-P-C4' energy: -146.526 flat angles P-C4'-P energy: -84.609 tors. eta vs tors. theta energy: -141.450 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: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1678.132747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.132747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.103153 (E_RNA) where: Base-Base interactions energy: -1097.817 where: short stacking energy: -509.205 Base-Backbone interact. energy: -1.399 local terms energy: -579.886963 where: bonds (distance) C4'-P energy: -119.176 bonds (distance) P-C4' energy: -128.683 flat angles C4'-P-C4' energy: -132.738 flat angles P-C4'-P energy: -83.333 tors. eta vs tors. theta energy: -115.956 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: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1408.682391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.682391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.104363 (E_RNA) where: Base-Base interactions energy: -869.517 where: short stacking energy: -427.928 Base-Backbone interact. energy: -0.021 local terms energy: -539.566387 where: bonds (distance) C4'-P energy: -126.383 bonds (distance) P-C4' energy: -142.801 flat angles C4'-P-C4' energy: -143.918 flat angles P-C4'-P energy: -77.295 tors. eta vs tors. theta energy: -49.169 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: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1300.957746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.957746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.882839 (E_RNA) where: Base-Base interactions energy: -824.254 where: short stacking energy: -370.194 Base-Backbone interact. energy: 1.943 local terms energy: -479.572404 where: bonds (distance) C4'-P energy: -123.699 bonds (distance) P-C4' energy: -123.212 flat angles C4'-P-C4' energy: -125.528 flat angles P-C4'-P energy: -68.578 tors. eta vs tors. theta energy: -38.555 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: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -2918.025077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2918.025077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2918.588884 (E_RNA) where: Base-Base interactions energy: -2008.281 where: short stacking energy: -878.613 Base-Backbone interact. energy: -2.364 local terms energy: -907.943714 where: bonds (distance) C4'-P energy: -156.726 bonds (distance) P-C4' energy: -176.841 flat angles C4'-P-C4' energy: -195.209 flat angles P-C4'-P energy: -130.954 tors. eta vs tors. theta energy: -248.215 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: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -2866.912897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.912897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2868.060322 (E_RNA) where: Base-Base interactions energy: -1983.446 where: short stacking energy: -882.481 Base-Backbone interact. energy: -1.494 local terms energy: -883.120306 where: bonds (distance) C4'-P energy: -161.756 bonds (distance) P-C4' energy: -163.357 flat angles C4'-P-C4' energy: -182.538 flat angles P-C4'-P energy: -122.513 tors. eta vs tors. theta energy: -252.956 Dist. restrs. and SS energy: 1.147 (S_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: 187 Temperature: 1.000000 Total energy: -2784.293636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.293636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.142005 (E_RNA) where: Base-Base interactions energy: -1955.460 where: short stacking energy: -827.044 Base-Backbone interact. energy: -2.127 local terms energy: -827.554632 where: bonds (distance) C4'-P energy: -148.733 bonds (distance) P-C4' energy: -166.268 flat angles C4'-P-C4' energy: -188.547 flat angles P-C4'-P energy: -103.203 tors. eta vs tors. theta energy: -220.805 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: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -2549.599269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.599269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.924553 (E_RNA) where: Base-Base interactions energy: -1757.810 where: short stacking energy: -775.165 Base-Backbone interact. energy: -3.578 local terms energy: -788.536910 where: bonds (distance) C4'-P energy: -156.815 bonds (distance) P-C4' energy: -147.679 flat angles C4'-P-C4' energy: -175.884 flat angles P-C4'-P energy: -92.225 tors. eta vs tors. theta energy: -215.934 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: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -2445.746896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.746896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.111479 (E_RNA) where: Base-Base interactions energy: -1693.725 where: short stacking energy: -747.954 Base-Backbone interact. energy: -2.399 local terms energy: -749.987045 where: bonds (distance) C4'-P energy: -151.931 bonds (distance) P-C4' energy: -138.642 flat angles C4'-P-C4' energy: -160.645 flat angles P-C4'-P energy: -90.964 tors. eta vs tors. theta energy: -207.805 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: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -2372.170199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.170199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.218937 (E_RNA) where: Base-Base interactions energy: -1620.809 where: short stacking energy: -758.630 Base-Backbone interact. energy: -0.359 local terms energy: -752.050757 where: bonds (distance) C4'-P energy: -136.805 bonds (distance) P-C4' energy: -141.819 flat angles C4'-P-C4' energy: -173.453 flat angles P-C4'-P energy: -98.705 tors. eta vs tors. theta energy: -201.268 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: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -2027.680850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.680850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.501337 (E_RNA) where: Base-Base interactions energy: -1377.813 where: short stacking energy: -596.381 Base-Backbone interact. energy: -3.688 local terms energy: -647.000032 where: bonds (distance) C4'-P energy: -141.466 bonds (distance) P-C4' energy: -128.390 flat angles C4'-P-C4' energy: -150.424 flat angles P-C4'-P energy: -105.233 tors. eta vs tors. theta energy: -121.487 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: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1719.243231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.243231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.610685 (E_RNA) where: Base-Base interactions energy: -1107.520 where: short stacking energy: -509.423 Base-Backbone interact. energy: 2.852 local terms energy: -614.943102 where: bonds (distance) C4'-P energy: -132.483 bonds (distance) P-C4' energy: -141.539 flat angles C4'-P-C4' energy: -140.054 flat angles P-C4'-P energy: -103.533 tors. eta vs tors. theta energy: -97.334 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: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1396.113797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.113797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.889605 (E_RNA) where: Base-Base interactions energy: -871.457 where: short stacking energy: -416.791 Base-Backbone interact. energy: -0.857 local terms energy: -524.575563 where: bonds (distance) C4'-P energy: -117.803 bonds (distance) P-C4' energy: -131.515 flat angles C4'-P-C4' energy: -129.315 flat angles P-C4'-P energy: -90.986 tors. eta vs tors. theta energy: -54.957 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: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -1253.820206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.820206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.030677 (E_RNA) where: Base-Base interactions energy: -753.664 where: short stacking energy: -366.558 Base-Backbone interact. energy: 2.309 local terms energy: -503.675894 where: bonds (distance) C4'-P energy: -129.460 bonds (distance) P-C4' energy: -131.268 flat angles C4'-P-C4' energy: -107.775 flat angles P-C4'-P energy: -90.053 tors. eta vs tors. theta energy: -45.120 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: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -2957.514684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2957.514684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2958.510322 (E_RNA) where: Base-Base interactions energy: -2095.767 where: short stacking energy: -907.197 Base-Backbone interact. energy: -2.570 local terms energy: -860.174295 where: bonds (distance) C4'-P energy: -153.083 bonds (distance) P-C4' energy: -158.954 flat angles C4'-P-C4' energy: -179.246 flat angles P-C4'-P energy: -127.931 tors. eta vs tors. theta energy: -240.960 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: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -2858.183396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2858.183396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2858.827814 (E_RNA) where: Base-Base interactions energy: -1999.317 where: short stacking energy: -903.802 Base-Backbone interact. energy: -1.384 local terms energy: -858.126743 where: bonds (distance) C4'-P energy: -161.923 bonds (distance) P-C4' energy: -157.222 flat angles C4'-P-C4' energy: -176.818 flat angles P-C4'-P energy: -117.518 tors. eta vs tors. theta energy: -244.645 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: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -2748.121976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.121976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.408965 (E_RNA) where: Base-Base interactions energy: -1921.953 where: short stacking energy: -830.835 Base-Backbone interact. energy: -3.146 local terms energy: -823.310446 where: bonds (distance) C4'-P energy: -147.327 bonds (distance) P-C4' energy: -158.173 flat angles C4'-P-C4' energy: -170.689 flat angles P-C4'-P energy: -116.407 tors. eta vs tors. theta energy: -230.715 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: 4, replica: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -2592.579540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.579540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.138179 (E_RNA) where: Base-Base interactions energy: -1766.993 where: short stacking energy: -769.058 Base-Backbone interact. energy: -2.843 local terms energy: -823.301819 where: bonds (distance) C4'-P energy: -159.374 bonds (distance) P-C4' energy: -169.889 flat angles C4'-P-C4' energy: -167.913 flat angles P-C4'-P energy: -113.125 tors. eta vs tors. theta energy: -213.002 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: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -2455.189652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.189652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.681016 (E_RNA) where: Base-Base interactions energy: -1691.341 where: short stacking energy: -727.097 Base-Backbone interact. energy: -2.155 local terms energy: -762.184957 where: bonds (distance) C4'-P energy: -144.469 bonds (distance) P-C4' energy: -154.127 flat angles C4'-P-C4' energy: -156.092 flat angles P-C4'-P energy: -111.183 tors. eta vs tors. theta energy: -196.314 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: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -2312.620862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.620862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.995902 (E_RNA) where: Base-Base interactions energy: -1581.392 where: short stacking energy: -674.220 Base-Backbone interact. energy: 0.727 local terms energy: -732.330730 where: bonds (distance) C4'-P energy: -127.560 bonds (distance) P-C4' energy: -157.309 flat angles C4'-P-C4' energy: -158.995 flat angles P-C4'-P energy: -86.954 tors. eta vs tors. theta energy: -201.512 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: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -2043.366628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.366628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.186045 (E_RNA) where: Base-Base interactions energy: -1411.525 where: short stacking energy: -627.497 Base-Backbone interact. energy: 6.185 local terms energy: -638.846176 where: bonds (distance) C4'-P energy: -126.803 bonds (distance) P-C4' energy: -134.971 flat angles C4'-P-C4' energy: -146.659 flat angles P-C4'-P energy: -87.344 tors. eta vs tors. theta energy: -143.070 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: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1733.219030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.219030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.605296 (E_RNA) where: Base-Base interactions energy: -1116.837 where: short stacking energy: -526.517 Base-Backbone interact. energy: -3.181 local terms energy: -613.586948 where: bonds (distance) C4'-P energy: -123.995 bonds (distance) P-C4' energy: -155.449 flat angles C4'-P-C4' energy: -140.186 flat angles P-C4'-P energy: -83.699 tors. eta vs tors. theta energy: -110.258 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: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -1432.289923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.289923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.422243 (E_RNA) where: Base-Base interactions energy: -861.494 where: short stacking energy: -390.293 Base-Backbone interact. energy: -0.119 local terms energy: -571.809626 where: bonds (distance) C4'-P energy: -145.510 bonds (distance) P-C4' energy: -141.787 flat angles C4'-P-C4' energy: -130.438 flat angles P-C4'-P energy: -95.894 tors. eta vs tors. theta energy: -58.180 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: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -1338.643512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.643512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.502398 (E_RNA) where: Base-Base interactions energy: -846.155 where: short stacking energy: -382.855 Base-Backbone interact. energy: 2.895 local terms energy: -496.242300 where: bonds (distance) C4'-P energy: -115.298 bonds (distance) P-C4' energy: -141.279 flat angles C4'-P-C4' energy: -130.694 flat angles P-C4'-P energy: -71.793 tors. eta vs tors. theta energy: -37.179 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: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -2990.358791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2990.358791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2990.523773 (E_RNA) where: Base-Base interactions energy: -2076.308 where: short stacking energy: -887.860 Base-Backbone interact. energy: -0.434 local terms energy: -913.782376 where: bonds (distance) C4'-P energy: -177.501 bonds (distance) P-C4' energy: -170.190 flat angles C4'-P-C4' energy: -182.910 flat angles P-C4'-P energy: -133.909 tors. eta vs tors. theta energy: -249.274 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: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -2865.789358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2865.789358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2866.481636 (E_RNA) where: Base-Base interactions energy: -1982.259 where: short stacking energy: -887.796 Base-Backbone interact. energy: -1.790 local terms energy: -882.432751 where: bonds (distance) C4'-P energy: -172.004 bonds (distance) P-C4' energy: -167.646 flat angles C4'-P-C4' energy: -186.677 flat angles P-C4'-P energy: -113.586 tors. eta vs tors. theta energy: -242.520 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: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -2720.413477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.413477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.270687 (E_RNA) where: Base-Base interactions energy: -1876.520 where: short stacking energy: -774.070 Base-Backbone interact. energy: -4.220 local terms energy: -840.530836 where: bonds (distance) C4'-P energy: -154.396 bonds (distance) P-C4' energy: -172.976 flat angles C4'-P-C4' energy: -176.100 flat angles P-C4'-P energy: -124.427 tors. eta vs tors. theta energy: -212.633 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: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -2572.624170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.624170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.970150 (E_RNA) where: Base-Base interactions energy: -1787.297 where: short stacking energy: -759.805 Base-Backbone interact. energy: -2.383 local terms energy: -783.290648 where: bonds (distance) C4'-P energy: -152.567 bonds (distance) P-C4' energy: -154.422 flat angles C4'-P-C4' energy: -158.727 flat angles P-C4'-P energy: -116.952 tors. eta vs tors. theta energy: -200.623 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: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -2507.874675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.874675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.214649 (E_RNA) where: Base-Base interactions energy: -1729.053 where: short stacking energy: -744.996 Base-Backbone interact. energy: -2.960 local terms energy: -776.201628 where: bonds (distance) C4'-P energy: -138.774 bonds (distance) P-C4' energy: -151.037 flat angles C4'-P-C4' energy: -178.055 flat angles P-C4'-P energy: -106.561 tors. eta vs tors. theta energy: -201.775 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: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -2343.285929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.285929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.770234 (E_RNA) where: Base-Base interactions energy: -1587.667 where: short stacking energy: -716.322 Base-Backbone interact. energy: 2.182 local terms energy: -759.284617 where: bonds (distance) C4'-P energy: -139.799 bonds (distance) P-C4' energy: -140.218 flat angles C4'-P-C4' energy: -171.279 flat angles P-C4'-P energy: -112.617 tors. eta vs tors. theta energy: -195.372 Dist. restrs. and SS energy: 1.484 (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: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -2021.223773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.223773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.723157 (E_RNA) where: Base-Base interactions energy: -1356.838 where: short stacking energy: -604.678 Base-Backbone interact. energy: -0.009 local terms energy: -664.875681 where: bonds (distance) C4'-P energy: -125.632 bonds (distance) P-C4' energy: -153.402 flat angles C4'-P-C4' energy: -141.377 flat angles P-C4'-P energy: -105.630 tors. eta vs tors. theta energy: -138.834 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: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1825.690451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.690451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.672801 (E_RNA) where: Base-Base interactions energy: -1205.244 where: short stacking energy: -559.906 Base-Backbone interact. energy: -0.539 local terms energy: -620.890341 where: bonds (distance) C4'-P energy: -137.670 bonds (distance) P-C4' energy: -141.270 flat angles C4'-P-C4' energy: -142.060 flat angles P-C4'-P energy: -81.447 tors. eta vs tors. theta energy: -118.444 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: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1376.358973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.358973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.957009 (E_RNA) where: Base-Base interactions energy: -855.635 where: short stacking energy: -392.444 Base-Backbone interact. energy: 2.820 local terms energy: -524.141756 where: bonds (distance) C4'-P energy: -139.003 bonds (distance) P-C4' energy: -142.460 flat angles C4'-P-C4' energy: -112.541 flat angles P-C4'-P energy: -73.532 tors. eta vs tors. theta energy: -56.605 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: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1304.144152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.144152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.665217 (E_RNA) where: Base-Base interactions energy: -809.012 where: short stacking energy: -409.311 Base-Backbone interact. energy: 0.553 local terms energy: -496.206863 where: bonds (distance) C4'-P energy: -117.314 bonds (distance) P-C4' energy: -129.033 flat angles C4'-P-C4' energy: -113.304 flat angles P-C4'-P energy: -56.756 tors. eta vs tors. theta energy: -79.800 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: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -3000.990313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3000.990313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3001.310149 (E_RNA) where: Base-Base interactions energy: -2081.037 where: short stacking energy: -920.650 Base-Backbone interact. energy: -3.280 local terms energy: -916.993220 where: bonds (distance) C4'-P energy: -161.777 bonds (distance) P-C4' energy: -173.901 flat angles C4'-P-C4' energy: -192.275 flat angles P-C4'-P energy: -134.555 tors. eta vs tors. theta energy: -254.485 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: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -2863.550365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2863.550365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2864.837759 (E_RNA) where: Base-Base interactions energy: -1998.385 where: short stacking energy: -872.466 Base-Backbone interact. energy: -4.221 local terms energy: -862.231701 where: bonds (distance) C4'-P energy: -154.180 bonds (distance) P-C4' energy: -157.714 flat angles C4'-P-C4' energy: -188.361 flat angles P-C4'-P energy: -107.900 tors. eta vs tors. theta energy: -254.077 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: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -2742.615157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.615157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.687668 (E_RNA) where: Base-Base interactions energy: -1886.980 where: short stacking energy: -822.518 Base-Backbone interact. energy: -4.289 local terms energy: -852.418864 where: bonds (distance) C4'-P energy: -154.993 bonds (distance) P-C4' energy: -176.117 flat angles C4'-P-C4' energy: -183.432 flat angles P-C4'-P energy: -110.945 tors. eta vs tors. theta energy: -226.933 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -2629.007432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.007432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.452503 (E_RNA) where: Base-Base interactions energy: -1802.339 where: short stacking energy: -806.568 Base-Backbone interact. energy: -1.893 local terms energy: -825.219975 where: bonds (distance) C4'-P energy: -168.912 bonds (distance) P-C4' energy: -145.477 flat angles C4'-P-C4' energy: -172.335 flat angles P-C4'-P energy: -110.950 tors. eta vs tors. theta energy: -227.546 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: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -2561.227788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.227788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.817853 (E_RNA) where: Base-Base interactions energy: -1743.929 where: short stacking energy: -744.353 Base-Backbone interact. energy: -1.351 local terms energy: -816.538616 where: bonds (distance) C4'-P energy: -142.230 bonds (distance) P-C4' energy: -173.599 flat angles C4'-P-C4' energy: -187.727 flat angles P-C4'-P energy: -109.321 tors. eta vs tors. theta energy: -203.661 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: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -2323.751475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.751475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.158926 (E_RNA) where: Base-Base interactions energy: -1593.682 where: short stacking energy: -684.449 Base-Backbone interact. energy: -2.411 local terms energy: -728.066519 where: bonds (distance) C4'-P energy: -152.726 bonds (distance) P-C4' energy: -139.284 flat angles C4'-P-C4' energy: -154.187 flat angles P-C4'-P energy: -98.301 tors. eta vs tors. theta energy: -183.568 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: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -2115.220021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.220021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.759768 (E_RNA) where: Base-Base interactions energy: -1398.785 where: short stacking energy: -641.220 Base-Backbone interact. energy: -3.553 local terms energy: -713.421845 where: bonds (distance) C4'-P energy: -145.327 bonds (distance) P-C4' energy: -141.660 flat angles C4'-P-C4' energy: -174.654 flat angles P-C4'-P energy: -90.872 tors. eta vs tors. theta energy: -160.910 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: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1783.874825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.874825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.016233 (E_RNA) where: Base-Base interactions energy: -1112.012 where: short stacking energy: -522.962 Base-Backbone interact. energy: -1.644 local terms energy: -671.360996 where: bonds (distance) C4'-P energy: -148.350 bonds (distance) P-C4' energy: -154.290 flat angles C4'-P-C4' energy: -153.189 flat angles P-C4'-P energy: -92.398 tors. eta vs tors. theta energy: -123.134 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: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1389.954235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.954235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.753071 (E_RNA) where: Base-Base interactions energy: -871.168 where: short stacking energy: -395.137 Base-Backbone interact. energy: 0.319 local terms energy: -519.904072 where: bonds (distance) C4'-P energy: -114.952 bonds (distance) P-C4' energy: -146.421 flat angles C4'-P-C4' energy: -138.740 flat angles P-C4'-P energy: -75.617 tors. eta vs tors. theta energy: -44.174 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: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1271.779383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.779383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.218889 (E_RNA) where: Base-Base interactions energy: -772.981 where: short stacking energy: -348.355 Base-Backbone interact. energy: 1.612 local terms energy: -500.850107 where: bonds (distance) C4'-P energy: -138.852 bonds (distance) P-C4' energy: -147.391 flat angles C4'-P-C4' energy: -97.724 flat angles P-C4'-P energy: -68.566 tors. eta vs tors. theta energy: -48.317 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: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -2946.002145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2946.002145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2946.257336 (E_RNA) where: Base-Base interactions energy: -2047.154 where: short stacking energy: -911.858 Base-Backbone interact. energy: -2.456 local terms energy: -896.647436 where: bonds (distance) C4'-P energy: -163.637 bonds (distance) P-C4' energy: -164.670 flat angles C4'-P-C4' energy: -187.901 flat angles P-C4'-P energy: -130.115 tors. eta vs tors. theta energy: -250.324 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: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -2879.454092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2879.454092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.748998 (E_RNA) where: Base-Base interactions energy: -1991.443 where: short stacking energy: -882.304 Base-Backbone interact. energy: -1.743 local terms energy: -886.562803 where: bonds (distance) C4'-P energy: -168.007 bonds (distance) P-C4' energy: -157.236 flat angles C4'-P-C4' energy: -187.944 flat angles P-C4'-P energy: -124.996 tors. eta vs tors. theta energy: -248.380 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: 191 Temperature: 1.000000 Total energy: -2789.425263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.425263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.903430 (E_RNA) where: Base-Base interactions energy: -1941.155 where: short stacking energy: -819.053 Base-Backbone interact. energy: -3.740 local terms energy: -845.008988 where: bonds (distance) C4'-P energy: -156.521 bonds (distance) P-C4' energy: -164.458 flat angles C4'-P-C4' energy: -166.279 flat angles P-C4'-P energy: -128.687 tors. eta vs tors. theta energy: -229.063 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: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -2585.360930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.360930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.762333 (E_RNA) where: Base-Base interactions energy: -1776.838 where: short stacking energy: -809.369 Base-Backbone interact. energy: -1.971 local terms energy: -806.953836 where: bonds (distance) C4'-P energy: -142.971 bonds (distance) P-C4' energy: -147.392 flat angles C4'-P-C4' energy: -175.766 flat angles P-C4'-P energy: -110.933 tors. eta vs tors. theta energy: -229.892 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: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -2479.518506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.518506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.060133 (E_RNA) where: Base-Base interactions energy: -1702.542 where: short stacking energy: -744.704 Base-Backbone interact. energy: 1.029 local terms energy: -778.547671 where: bonds (distance) C4'-P energy: -136.483 bonds (distance) P-C4' energy: -154.532 flat angles C4'-P-C4' energy: -157.624 flat angles P-C4'-P energy: -133.159 tors. eta vs tors. theta energy: -196.750 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: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -2248.935890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.935890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.708522 (E_RNA) where: Base-Base interactions energy: -1545.801 where: short stacking energy: -682.343 Base-Backbone interact. energy: -3.104 local terms energy: -700.802696 where: bonds (distance) C4'-P energy: -130.860 bonds (distance) P-C4' energy: -142.679 flat angles C4'-P-C4' energy: -152.229 flat angles P-C4'-P energy: -100.211 tors. eta vs tors. theta energy: -174.824 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: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -2061.019123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.019123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.481160 (E_RNA) where: Base-Base interactions energy: -1398.304 where: short stacking energy: -624.832 Base-Backbone interact. energy: -2.418 local terms energy: -660.759011 where: bonds (distance) C4'-P energy: -118.569 bonds (distance) P-C4' energy: -150.253 flat angles C4'-P-C4' energy: -152.892 flat angles P-C4'-P energy: -87.644 tors. eta vs tors. theta energy: -151.401 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: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1789.241205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.241205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.951779 (E_RNA) where: Base-Base interactions energy: -1153.704 where: short stacking energy: -549.655 Base-Backbone interact. energy: 1.404 local terms energy: -637.651845 where: bonds (distance) C4'-P energy: -152.123 bonds (distance) P-C4' energy: -125.085 flat angles C4'-P-C4' energy: -148.507 flat angles P-C4'-P energy: -84.445 tors. eta vs tors. theta energy: -127.493 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: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1424.909799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.909799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.953200 (E_RNA) where: Base-Base interactions energy: -874.184 where: short stacking energy: -455.364 Base-Backbone interact. energy: 0.778 local terms energy: -553.546927 where: bonds (distance) C4'-P energy: -148.778 bonds (distance) P-C4' energy: -146.058 flat angles C4'-P-C4' energy: -118.933 flat angles P-C4'-P energy: -66.270 tors. eta vs tors. theta energy: -73.508 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1266.156812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.156812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.976031 (E_RNA) where: Base-Base interactions energy: -728.695 where: short stacking energy: -359.112 Base-Backbone interact. energy: 0.886 local terms energy: -539.167263 where: bonds (distance) C4'-P energy: -119.789 bonds (distance) P-C4' energy: -153.719 flat angles C4'-P-C4' energy: -131.996 flat angles P-C4'-P energy: -89.223 tors. eta vs tors. theta energy: -44.441 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: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -2993.804672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2993.804672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2993.981196 (E_RNA) where: Base-Base interactions energy: -2076.593 where: short stacking energy: -921.437 Base-Backbone interact. energy: 4.649 local terms energy: -922.037439 where: bonds (distance) C4'-P energy: -159.537 bonds (distance) P-C4' energy: -168.710 flat angles C4'-P-C4' energy: -198.736 flat angles P-C4'-P energy: -136.202 tors. eta vs tors. theta energy: -258.853 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: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -2879.107267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2879.107267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2880.826734 (E_RNA) where: Base-Base interactions energy: -1994.056 where: short stacking energy: -866.981 Base-Backbone interact. energy: 0.553 local terms energy: -887.323215 where: bonds (distance) C4'-P energy: -171.840 bonds (distance) P-C4' energy: -155.433 flat angles C4'-P-C4' energy: -188.891 flat angles P-C4'-P energy: -110.191 tors. eta vs tors. theta energy: -260.969 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -2762.472931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.472931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.781765 (E_RNA) where: Base-Base interactions energy: -1904.664 where: short stacking energy: -795.522 Base-Backbone interact. energy: -3.032 local terms energy: -855.086403 where: bonds (distance) C4'-P energy: -155.504 bonds (distance) P-C4' energy: -167.220 flat angles C4'-P-C4' energy: -184.606 flat angles P-C4'-P energy: -119.701 tors. eta vs tors. theta energy: -228.055 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: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -2608.345209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.345209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.936716 (E_RNA) where: Base-Base interactions energy: -1795.866 where: short stacking energy: -797.018 Base-Backbone interact. energy: 0.216 local terms energy: -813.287337 where: bonds (distance) C4'-P energy: -149.568 bonds (distance) P-C4' energy: -149.096 flat angles C4'-P-C4' energy: -174.494 flat angles P-C4'-P energy: -114.520 tors. eta vs tors. theta energy: -225.610 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: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -2515.821327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.821327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.232997 (E_RNA) where: Base-Base interactions energy: -1721.309 where: short stacking energy: -761.413 Base-Backbone interact. energy: 0.277 local terms energy: -795.201336 where: bonds (distance) C4'-P energy: -150.162 bonds (distance) P-C4' energy: -141.617 flat angles C4'-P-C4' energy: -172.611 flat angles P-C4'-P energy: -121.075 tors. eta vs tors. theta energy: -209.736 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: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -2300.978493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.978493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.556600 (E_RNA) where: Base-Base interactions energy: -1553.712 where: short stacking energy: -664.902 Base-Backbone interact. energy: -0.773 local terms energy: -747.071671 where: bonds (distance) C4'-P energy: -119.750 bonds (distance) P-C4' energy: -161.573 flat angles C4'-P-C4' energy: -165.570 flat angles P-C4'-P energy: -104.198 tors. eta vs tors. theta energy: -195.981 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: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -2060.594503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.594503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.010404 (E_RNA) where: Base-Base interactions energy: -1367.398 where: short stacking energy: -610.947 Base-Backbone interact. energy: 0.303 local terms energy: -693.915639 where: bonds (distance) C4'-P energy: -145.236 bonds (distance) P-C4' energy: -151.330 flat angles C4'-P-C4' energy: -149.615 flat angles P-C4'-P energy: -90.404 tors. eta vs tors. theta energy: -157.331 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: 192 Temperature: 1.250000 Total energy: -1828.553515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.553515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.231650 (E_RNA) where: Base-Base interactions energy: -1219.013 where: short stacking energy: -535.735 Base-Backbone interact. energy: -1.987 local terms energy: -608.231505 where: bonds (distance) C4'-P energy: -139.530 bonds (distance) P-C4' energy: -123.154 flat angles C4'-P-C4' energy: -162.405 flat angles P-C4'-P energy: -72.502 tors. eta vs tors. theta energy: -110.641 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: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -1465.203662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.203662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.198626 (E_RNA) where: Base-Base interactions energy: -913.992 where: short stacking energy: -465.325 Base-Backbone interact. energy: 0.909 local terms energy: -553.115220 where: bonds (distance) C4'-P energy: -133.451 bonds (distance) P-C4' energy: -137.839 flat angles C4'-P-C4' energy: -125.695 flat angles P-C4'-P energy: -95.022 tors. eta vs tors. theta energy: -61.108 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: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1263.704642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.704642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.850172 (E_RNA) where: Base-Base interactions energy: -755.732 where: short stacking energy: -339.439 Base-Backbone interact. energy: 2.497 local terms energy: -511.615565 where: bonds (distance) C4'-P energy: -129.775 bonds (distance) P-C4' energy: -150.204 flat angles C4'-P-C4' energy: -126.958 flat angles P-C4'-P energy: -72.408 tors. eta vs tors. theta energy: -32.270 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -2952.729360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2952.729360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2953.135757 (E_RNA) where: Base-Base interactions energy: -2049.496 where: short stacking energy: -885.239 Base-Backbone interact. energy: 0.404 local terms energy: -904.043056 where: bonds (distance) C4'-P energy: -167.893 bonds (distance) P-C4' energy: -146.831 flat angles C4'-P-C4' energy: -203.921 flat angles P-C4'-P energy: -139.136 tors. eta vs tors. theta energy: -246.262 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: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -2889.037058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2889.037058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.859521 (E_RNA) where: Base-Base interactions energy: -2008.729 where: short stacking energy: -889.709 Base-Backbone interact. energy: 2.742 local terms energy: -883.872957 where: bonds (distance) C4'-P energy: -159.780 bonds (distance) P-C4' energy: -163.140 flat angles C4'-P-C4' energy: -184.244 flat angles P-C4'-P energy: -124.639 tors. eta vs tors. theta energy: -252.070 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -2763.119243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.119243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.615633 (E_RNA) where: Base-Base interactions energy: -1944.729 where: short stacking energy: -818.002 Base-Backbone interact. energy: -1.735 local terms energy: -817.151387 where: bonds (distance) C4'-P energy: -145.617 bonds (distance) P-C4' energy: -148.323 flat angles C4'-P-C4' energy: -177.309 flat angles P-C4'-P energy: -122.006 tors. eta vs tors. theta energy: -223.896 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: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -2653.837006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.837006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.315604 (E_RNA) where: Base-Base interactions energy: -1832.447 where: short stacking energy: -794.620 Base-Backbone interact. energy: 0.012 local terms energy: -821.880526 where: bonds (distance) C4'-P energy: -155.937 bonds (distance) P-C4' energy: -154.138 flat angles C4'-P-C4' energy: -173.674 flat angles P-C4'-P energy: -104.817 tors. eta vs tors. theta energy: -233.315 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: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -2513.450043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.450043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.964405 (E_RNA) where: Base-Base interactions energy: -1748.296 where: short stacking energy: -754.060 Base-Backbone interact. energy: -1.840 local terms energy: -763.828409 where: bonds (distance) C4'-P energy: -122.277 bonds (distance) P-C4' energy: -143.816 flat angles C4'-P-C4' energy: -174.023 flat angles P-C4'-P energy: -121.916 tors. eta vs tors. theta energy: -201.795 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: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -2405.429768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.429768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.910625 (E_RNA) where: Base-Base interactions energy: -1659.897 where: short stacking energy: -735.126 Base-Backbone interact. energy: 4.056 local terms energy: -750.069339 where: bonds (distance) C4'-P energy: -132.069 bonds (distance) P-C4' energy: -157.219 flat angles C4'-P-C4' energy: -156.483 flat angles P-C4'-P energy: -101.728 tors. eta vs tors. theta energy: -202.570 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: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -2133.569438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.569438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.694243 (E_RNA) where: Base-Base interactions energy: -1435.301 where: short stacking energy: -637.701 Base-Backbone interact. energy: -3.186 local terms energy: -696.207061 where: bonds (distance) C4'-P energy: -131.194 bonds (distance) P-C4' energy: -139.450 flat angles C4'-P-C4' energy: -163.554 flat angles P-C4'-P energy: -103.787 tors. eta vs tors. theta energy: -158.222 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: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1884.112007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.112007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.812082 (E_RNA) where: Base-Base interactions energy: -1237.763 where: short stacking energy: -554.140 Base-Backbone interact. energy: 0.254 local terms energy: -647.303144 where: bonds (distance) C4'-P energy: -136.796 bonds (distance) P-C4' energy: -127.749 flat angles C4'-P-C4' energy: -160.844 flat angles P-C4'-P energy: -109.858 tors. eta vs tors. theta energy: -112.056 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: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -1398.404576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.404576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.136113 (E_RNA) where: Base-Base interactions energy: -845.534 where: short stacking energy: -391.317 Base-Backbone interact. energy: -3.580 local terms energy: -550.021888 where: bonds (distance) C4'-P energy: -103.592 bonds (distance) P-C4' energy: -159.629 flat angles C4'-P-C4' energy: -134.584 flat angles P-C4'-P energy: -91.280 tors. eta vs tors. theta energy: -60.937 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: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -1283.746351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.746351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.894335 (E_RNA) where: Base-Base interactions energy: -794.262 where: short stacking energy: -366.417 Base-Backbone interact. energy: -1.639 local terms energy: -488.992934 where: bonds (distance) C4'-P energy: -114.790 bonds (distance) P-C4' energy: -121.575 flat angles C4'-P-C4' energy: -125.353 flat angles P-C4'-P energy: -73.581 tors. eta vs tors. theta energy: -53.693 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: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -2975.969127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2975.969127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2976.450483 (E_RNA) where: Base-Base interactions energy: -2045.809 where: short stacking energy: -941.306 Base-Backbone interact. energy: -3.365 local terms energy: -927.276147 where: bonds (distance) C4'-P energy: -146.932 bonds (distance) P-C4' energy: -174.426 flat angles C4'-P-C4' energy: -201.217 flat angles P-C4'-P energy: -137.603 tors. eta vs tors. theta energy: -267.097 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: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -2887.896660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2887.896660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.966532 (E_RNA) where: Base-Base interactions energy: -2001.548 where: short stacking energy: -870.393 Base-Backbone interact. energy: -5.456 local terms energy: -882.962613 where: bonds (distance) C4'-P energy: -153.511 bonds (distance) P-C4' energy: -165.967 flat angles C4'-P-C4' energy: -187.261 flat angles P-C4'-P energy: -128.545 tors. eta vs tors. theta energy: -247.678 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -2764.095273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.095273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.590768 (E_RNA) where: Base-Base interactions energy: -1944.542 where: short stacking energy: -791.739 Base-Backbone interact. energy: 2.139 local terms energy: -822.187163 where: bonds (distance) C4'-P energy: -141.561 bonds (distance) P-C4' energy: -163.021 flat angles C4'-P-C4' energy: -180.142 flat angles P-C4'-P energy: -115.536 tors. eta vs tors. theta energy: -221.928 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: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -2660.461477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.461477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.899595 (E_RNA) where: Base-Base interactions energy: -1832.822 where: short stacking energy: -825.745 Base-Backbone interact. energy: 1.492 local terms energy: -829.569446 where: bonds (distance) C4'-P energy: -162.864 bonds (distance) P-C4' energy: -162.708 flat angles C4'-P-C4' energy: -171.571 flat angles P-C4'-P energy: -108.143 tors. eta vs tors. theta energy: -224.284 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: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -2428.863601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.863601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.391912 (E_RNA) where: Base-Base interactions energy: -1710.817 where: short stacking energy: -716.868 Base-Backbone interact. energy: -1.346 local terms energy: -717.229292 where: bonds (distance) C4'-P energy: -135.471 bonds (distance) P-C4' energy: -135.848 flat angles C4'-P-C4' energy: -166.202 flat angles P-C4'-P energy: -83.030 tors. eta vs tors. theta energy: -196.677 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: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -2383.665021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.665021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.250275 (E_RNA) where: Base-Base interactions energy: -1615.884 where: short stacking energy: -734.808 Base-Backbone interact. energy: -3.353 local terms energy: -765.013667 where: bonds (distance) C4'-P energy: -122.356 bonds (distance) P-C4' energy: -139.397 flat angles C4'-P-C4' energy: -172.632 flat angles P-C4'-P energy: -119.460 tors. eta vs tors. theta energy: -211.169 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: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -2161.347188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.347188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.699465 (E_RNA) where: Base-Base interactions energy: -1464.718 where: short stacking energy: -655.144 Base-Backbone interact. energy: 4.604 local terms energy: -701.585358 where: bonds (distance) C4'-P energy: -146.011 bonds (distance) P-C4' energy: -140.484 flat angles C4'-P-C4' energy: -143.271 flat angles P-C4'-P energy: -99.891 tors. eta vs tors. theta energy: -171.929 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: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1783.512715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.512715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.863231 (E_RNA) where: Base-Base interactions energy: -1137.971 where: short stacking energy: -540.011 Base-Backbone interact. energy: 3.030 local terms energy: -648.922211 where: bonds (distance) C4'-P energy: -148.274 bonds (distance) P-C4' energy: -132.691 flat angles C4'-P-C4' energy: -164.018 flat angles P-C4'-P energy: -90.001 tors. eta vs tors. theta energy: -113.939 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: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1389.143698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.143698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.181005 (E_RNA) where: Base-Base interactions energy: -884.887 where: short stacking energy: -427.414 Base-Backbone interact. energy: -0.560 local terms energy: -504.734304 where: bonds (distance) C4'-P energy: -127.032 bonds (distance) P-C4' energy: -118.407 flat angles C4'-P-C4' energy: -134.790 flat angles P-C4'-P energy: -72.051 tors. eta vs tors. theta energy: -52.454 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: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -1344.328732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.328732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.968183 (E_RNA) where: Base-Base interactions energy: -851.482 where: short stacking energy: -386.517 Base-Backbone interact. energy: 2.129 local terms energy: -495.615566 where: bonds (distance) C4'-P energy: -136.123 bonds (distance) P-C4' energy: -139.377 flat angles C4'-P-C4' energy: -117.426 flat angles P-C4'-P energy: -61.168 tors. eta vs tors. theta energy: -41.521 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: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -3004.317638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3004.317638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3004.527399 (E_RNA) where: Base-Base interactions energy: -2079.187 where: short stacking energy: -926.325 Base-Backbone interact. energy: -1.473 local terms energy: -923.867378 where: bonds (distance) C4'-P energy: -163.771 bonds (distance) P-C4' energy: -174.793 flat angles C4'-P-C4' energy: -203.899 flat angles P-C4'-P energy: -124.230 tors. eta vs tors. theta energy: -257.175 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: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -2869.077301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2869.077301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2869.909644 (E_RNA) where: Base-Base interactions energy: -1974.030 where: short stacking energy: -873.425 Base-Backbone interact. energy: 1.002 local terms energy: -896.880684 where: bonds (distance) C4'-P energy: -161.101 bonds (distance) P-C4' energy: -162.726 flat angles C4'-P-C4' energy: -189.024 flat angles P-C4'-P energy: -143.745 tors. eta vs tors. theta energy: -240.284 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: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -2763.521268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.521268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.663672 (E_RNA) where: Base-Base interactions energy: -1938.528 where: short stacking energy: -806.780 Base-Backbone interact. energy: -3.814 local terms energy: -821.322334 where: bonds (distance) C4'-P energy: -128.442 bonds (distance) P-C4' energy: -167.963 flat angles C4'-P-C4' energy: -176.251 flat angles P-C4'-P energy: -126.951 tors. eta vs tors. theta energy: -221.714 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: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -2652.000976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.000976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.491796 (E_RNA) where: Base-Base interactions energy: -1830.916 where: short stacking energy: -820.619 Base-Backbone interact. energy: 2.740 local terms energy: -824.315576 where: bonds (distance) C4'-P energy: -132.858 bonds (distance) P-C4' energy: -146.398 flat angles C4'-P-C4' energy: -188.278 flat angles P-C4'-P energy: -127.622 tors. eta vs tors. theta energy: -229.159 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: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -2491.038348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.038348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.631960 (E_RNA) where: Base-Base interactions energy: -1708.208 where: short stacking energy: -749.906 Base-Backbone interact. energy: -1.358 local terms energy: -782.066104 where: bonds (distance) C4'-P energy: -146.973 bonds (distance) P-C4' energy: -156.585 flat angles C4'-P-C4' energy: -151.187 flat angles P-C4'-P energy: -119.792 tors. eta vs tors. theta energy: -207.529 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: 195 Temperature: 1.150000 Total energy: -2348.176957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.176957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.638140 (E_RNA) where: Base-Base interactions energy: -1606.472 where: short stacking energy: -701.465 Base-Backbone interact. energy: 0.863 local terms energy: -743.029163 where: bonds (distance) C4'-P energy: -152.888 bonds (distance) P-C4' energy: -154.737 flat angles C4'-P-C4' energy: -163.272 flat angles P-C4'-P energy: -91.869 tors. eta vs tors. theta energy: -180.263 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: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -2153.374853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.374853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.881399 (E_RNA) where: Base-Base interactions energy: -1467.979 where: short stacking energy: -643.463 Base-Backbone interact. energy: -2.659 local terms energy: -683.243589 where: bonds (distance) C4'-P energy: -122.345 bonds (distance) P-C4' energy: -129.724 flat angles C4'-P-C4' energy: -164.151 flat angles P-C4'-P energy: -107.817 tors. eta vs tors. theta energy: -159.207 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: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1797.965400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.965400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.455272 (E_RNA) where: Base-Base interactions energy: -1164.003 where: short stacking energy: -512.419 Base-Backbone interact. energy: -1.607 local terms energy: -632.845224 where: bonds (distance) C4'-P energy: -126.980 bonds (distance) P-C4' energy: -135.724 flat angles C4'-P-C4' energy: -163.381 flat angles P-C4'-P energy: -90.955 tors. eta vs tors. theta energy: -115.806 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: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -1378.191821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.191821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.355911 (E_RNA) where: Base-Base interactions energy: -837.303 where: short stacking energy: -407.919 Base-Backbone interact. energy: -2.562 local terms energy: -538.490892 where: bonds (distance) C4'-P energy: -135.048 bonds (distance) P-C4' energy: -146.593 flat angles C4'-P-C4' energy: -137.175 flat angles P-C4'-P energy: -75.570 tors. eta vs tors. theta energy: -44.106 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: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -1354.934248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.934248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.807620 (E_RNA) where: Base-Base interactions energy: -821.978 where: short stacking energy: -392.559 Base-Backbone interact. energy: -2.111 local terms energy: -532.718626 where: bonds (distance) C4'-P energy: -128.535 bonds (distance) P-C4' energy: -118.458 flat angles C4'-P-C4' energy: -133.335 flat angles P-C4'-P energy: -94.855 tors. eta vs tors. theta energy: -57.535 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: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -2989.044734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2989.044734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2989.782723 (E_RNA) where: Base-Base interactions energy: -2038.759 where: short stacking energy: -919.496 Base-Backbone interact. energy: -4.894 local terms energy: -946.130231 where: bonds (distance) C4'-P energy: -169.763 bonds (distance) P-C4' energy: -177.917 flat angles C4'-P-C4' energy: -190.966 flat angles P-C4'-P energy: -150.084 tors. eta vs tors. theta energy: -257.400 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: 2, replica: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -2883.050493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2883.050493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2883.856577 (E_RNA) where: Base-Base interactions energy: -1972.472 where: short stacking energy: -860.628 Base-Backbone interact. energy: -2.531 local terms energy: -908.853531 where: bonds (distance) C4'-P energy: -152.971 bonds (distance) P-C4' energy: -174.465 flat angles C4'-P-C4' energy: -199.899 flat angles P-C4'-P energy: -130.011 tors. eta vs tors. theta energy: -251.508 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: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -2764.712375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.712375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.072641 (E_RNA) where: Base-Base interactions energy: -1882.716 where: short stacking energy: -879.657 Base-Backbone interact. energy: -3.195 local terms energy: -879.161855 where: bonds (distance) C4'-P energy: -149.262 bonds (distance) P-C4' energy: -164.291 flat angles C4'-P-C4' energy: -186.724 flat angles P-C4'-P energy: -127.294 tors. eta vs tors. theta energy: -251.590 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: 196 Temperature: 1.050000 Total energy: -2678.664310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.664310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.092484 (E_RNA) where: Base-Base interactions energy: -1886.678 where: short stacking energy: -786.755 Base-Backbone interact. energy: -6.321 local terms energy: -786.093563 where: bonds (distance) C4'-P energy: -144.647 bonds (distance) P-C4' energy: -136.568 flat angles C4'-P-C4' energy: -182.205 flat angles P-C4'-P energy: -105.523 tors. eta vs tors. theta energy: -217.151 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: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -2488.466529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.466529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.844874 (E_RNA) where: Base-Base interactions energy: -1750.403 where: short stacking energy: -767.222 Base-Backbone interact. energy: -0.371 local terms energy: -738.070950 where: bonds (distance) C4'-P energy: -135.977 bonds (distance) P-C4' energy: -135.472 flat angles C4'-P-C4' energy: -163.832 flat angles P-C4'-P energy: -83.477 tors. eta vs tors. theta energy: -219.313 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: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -2312.974762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.974762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.974958 (E_RNA) where: Base-Base interactions energy: -1570.290 where: short stacking energy: -706.185 Base-Backbone interact. energy: -1.290 local terms energy: -742.394358 where: bonds (distance) C4'-P energy: -136.398 bonds (distance) P-C4' energy: -130.094 flat angles C4'-P-C4' energy: -169.363 flat angles P-C4'-P energy: -122.874 tors. eta vs tors. theta energy: -183.666 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: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -2169.563165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.563165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.440634 (E_RNA) where: Base-Base interactions energy: -1481.918 where: short stacking energy: -669.069 Base-Backbone interact. energy: 0.398 local terms energy: -688.920160 where: bonds (distance) C4'-P energy: -135.831 bonds (distance) P-C4' energy: -123.756 flat angles C4'-P-C4' energy: -160.290 flat angles P-C4'-P energy: -105.201 tors. eta vs tors. theta energy: -163.842 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: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1861.752780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.752780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.770736 (E_RNA) where: Base-Base interactions energy: -1239.399 where: short stacking energy: -552.589 Base-Backbone interact. energy: -1.065 local terms energy: -622.306699 where: bonds (distance) C4'-P energy: -141.697 bonds (distance) P-C4' energy: -124.414 flat angles C4'-P-C4' energy: -142.102 flat angles P-C4'-P energy: -94.672 tors. eta vs tors. theta energy: -119.422 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: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1436.497082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.497082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.645156 (E_RNA) where: Base-Base interactions energy: -873.849 where: short stacking energy: -406.717 Base-Backbone interact. energy: 6.005 local terms energy: -569.801506 where: bonds (distance) C4'-P energy: -135.404 bonds (distance) P-C4' energy: -123.608 flat angles C4'-P-C4' energy: -141.090 flat angles P-C4'-P energy: -101.524 tors. eta vs tors. theta energy: -68.175 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: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1292.514319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.514319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.181113 (E_RNA) where: Base-Base interactions energy: -782.618 where: short stacking energy: -361.675 Base-Backbone interact. energy: 2.142 local terms energy: -513.705529 where: bonds (distance) C4'-P energy: -127.408 bonds (distance) P-C4' energy: -124.453 flat angles C4'-P-C4' energy: -136.611 flat angles P-C4'-P energy: -79.958 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -2948.886383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2948.886383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2949.601757 (E_RNA) where: Base-Base interactions energy: -2044.106 where: short stacking energy: -913.267 Base-Backbone interact. energy: -0.503 local terms energy: -904.993079 where: bonds (distance) C4'-P energy: -164.197 bonds (distance) P-C4' energy: -161.101 flat angles C4'-P-C4' energy: -195.974 flat angles P-C4'-P energy: -126.891 tors. eta vs tors. theta energy: -256.830 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: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -2878.004039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2878.004039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2878.455291 (E_RNA) where: Base-Base interactions energy: -1989.291 where: short stacking energy: -859.794 Base-Backbone interact. energy: -4.357 local terms energy: -884.806998 where: bonds (distance) C4'-P energy: -146.925 bonds (distance) P-C4' energy: -179.796 flat angles C4'-P-C4' energy: -189.921 flat angles P-C4'-P energy: -115.018 tors. eta vs tors. theta energy: -253.147 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: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -2728.264550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.264550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.610001 (E_RNA) where: Base-Base interactions energy: -1871.875 where: short stacking energy: -852.742 Base-Backbone interact. energy: 1.128 local terms energy: -857.863377 where: bonds (distance) C4'-P energy: -157.115 bonds (distance) P-C4' energy: -163.328 flat angles C4'-P-C4' energy: -184.999 flat angles P-C4'-P energy: -115.872 tors. eta vs tors. theta energy: -236.550 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: 4, replica: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -2583.326621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.326621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.310782 (E_RNA) where: Base-Base interactions energy: -1812.694 where: short stacking energy: -752.271 Base-Backbone interact. energy: -5.424 local terms energy: -766.192429 where: bonds (distance) C4'-P energy: -154.169 bonds (distance) P-C4' energy: -158.545 flat angles C4'-P-C4' energy: -161.611 flat angles P-C4'-P energy: -111.617 tors. eta vs tors. theta energy: -180.250 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: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -2478.418617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.418617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.104105 (E_RNA) where: Base-Base interactions energy: -1743.494 where: short stacking energy: -732.438 Base-Backbone interact. energy: -0.653 local terms energy: -734.957119 where: bonds (distance) C4'-P energy: -140.202 bonds (distance) P-C4' energy: -149.645 flat angles C4'-P-C4' energy: -149.780 flat angles P-C4'-P energy: -113.712 tors. eta vs tors. theta energy: -181.618 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: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -2347.862879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.862879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.575552 (E_RNA) where: Base-Base interactions energy: -1590.389 where: short stacking energy: -730.415 Base-Backbone interact. energy: -3.166 local terms energy: -755.020123 where: bonds (distance) C4'-P energy: -131.669 bonds (distance) P-C4' energy: -147.945 flat angles C4'-P-C4' energy: -181.332 flat angles P-C4'-P energy: -109.383 tors. eta vs tors. theta energy: -184.691 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: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -2090.246827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.246827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.763221 (E_RNA) where: Base-Base interactions energy: -1434.688 where: short stacking energy: -624.841 Base-Backbone interact. energy: -3.171 local terms energy: -652.903898 where: bonds (distance) C4'-P energy: -137.241 bonds (distance) P-C4' energy: -133.586 flat angles C4'-P-C4' energy: -139.826 flat angles P-C4'-P energy: -95.327 tors. eta vs tors. theta energy: -146.924 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: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1868.688556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.688556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.016086 (E_RNA) where: Base-Base interactions energy: -1225.966 where: short stacking energy: -554.963 Base-Backbone interact. energy: -4.415 local terms energy: -638.634604 where: bonds (distance) C4'-P energy: -133.328 bonds (distance) P-C4' energy: -139.188 flat angles C4'-P-C4' energy: -149.353 flat angles P-C4'-P energy: -100.605 tors. eta vs tors. theta energy: -116.161 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: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1374.773269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.773269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.254845 (E_RNA) where: Base-Base interactions energy: -873.742 where: short stacking energy: -419.238 Base-Backbone interact. energy: 6.842 local terms energy: -508.355221 where: bonds (distance) C4'-P energy: -132.139 bonds (distance) P-C4' energy: -121.734 flat angles C4'-P-C4' energy: -130.116 flat angles P-C4'-P energy: -76.494 tors. eta vs tors. theta energy: -47.872 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: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1347.988130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.988130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.994517 (E_RNA) where: Base-Base interactions energy: -834.270 where: short stacking energy: -393.861 Base-Backbone interact. energy: -0.871 local terms energy: -513.853713 where: bonds (distance) C4'-P energy: -138.314 bonds (distance) P-C4' energy: -136.529 flat angles C4'-P-C4' energy: -130.368 flat angles P-C4'-P energy: -74.504 tors. eta vs tors. theta energy: -34.139 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: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -2935.669102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2935.669102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2936.263922 (E_RNA) where: Base-Base interactions energy: -2043.195 where: short stacking energy: -895.909 Base-Backbone interact. energy: -4.552 local terms energy: -888.517274 where: bonds (distance) C4'-P energy: -162.317 bonds (distance) P-C4' energy: -158.868 flat angles C4'-P-C4' energy: -187.939 flat angles P-C4'-P energy: -126.117 tors. eta vs tors. theta energy: -253.277 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: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -2906.593099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2906.593099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2907.189244 (E_RNA) where: Base-Base interactions energy: -2032.046 where: short stacking energy: -873.291 Base-Backbone interact. energy: -0.314 local terms energy: -874.829159 where: bonds (distance) C4'-P energy: -163.878 bonds (distance) P-C4' energy: -163.030 flat angles C4'-P-C4' energy: -179.888 flat angles P-C4'-P energy: -122.144 tors. eta vs tors. theta energy: -245.889 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: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -2714.199912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.199912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.950999 (E_RNA) where: Base-Base interactions energy: -1866.930 where: short stacking energy: -818.673 Base-Backbone interact. energy: -3.961 local terms energy: -844.059753 where: bonds (distance) C4'-P energy: -166.954 bonds (distance) P-C4' energy: -155.913 flat angles C4'-P-C4' energy: -164.953 flat angles P-C4'-P energy: -127.617 tors. eta vs tors. theta energy: -228.622 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: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -2693.643037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.643037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.270269 (E_RNA) where: Base-Base interactions energy: -1875.741 where: short stacking energy: -788.361 Base-Backbone interact. energy: -4.712 local terms energy: -813.818014 where: bonds (distance) C4'-P energy: -139.970 bonds (distance) P-C4' energy: -157.850 flat angles C4'-P-C4' energy: -178.289 flat angles P-C4'-P energy: -114.476 tors. eta vs tors. theta energy: -223.233 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: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -2530.356450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.356450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.442262 (E_RNA) where: Base-Base interactions energy: -1775.087 where: short stacking energy: -773.830 Base-Backbone interact. energy: -1.149 local terms energy: -754.206234 where: bonds (distance) C4'-P energy: -129.158 bonds (distance) P-C4' energy: -130.026 flat angles C4'-P-C4' energy: -174.268 flat angles P-C4'-P energy: -112.469 tors. eta vs tors. theta energy: -208.285 Dist. restrs. and SS energy: 0.086 (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: 198 Temperature: 1.150000 Total energy: -2375.284247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.284247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.073621 (E_RNA) where: Base-Base interactions energy: -1601.534 where: short stacking energy: -713.381 Base-Backbone interact. energy: -4.734 local terms energy: -769.805490 where: bonds (distance) C4'-P energy: -160.650 bonds (distance) P-C4' energy: -153.805 flat angles C4'-P-C4' energy: -164.596 flat angles P-C4'-P energy: -98.869 tors. eta vs tors. theta energy: -191.886 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: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -2109.625683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.625683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.447558 (E_RNA) where: Base-Base interactions energy: -1429.906 where: short stacking energy: -612.736 Base-Backbone interact. energy: -5.429 local terms energy: -675.112999 where: bonds (distance) C4'-P energy: -136.720 bonds (distance) P-C4' energy: -147.371 flat angles C4'-P-C4' energy: -159.388 flat angles P-C4'-P energy: -76.726 tors. eta vs tors. theta energy: -154.908 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: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1911.061259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.061259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.700067 (E_RNA) where: Base-Base interactions energy: -1244.621 where: short stacking energy: -568.662 Base-Backbone interact. energy: -2.463 local terms energy: -664.615919 where: bonds (distance) C4'-P energy: -137.313 bonds (distance) P-C4' energy: -155.482 flat angles C4'-P-C4' energy: -145.209 flat angles P-C4'-P energy: -97.442 tors. eta vs tors. theta energy: -129.170 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: 198 Temperature: 1.300000 Total energy: -1359.148160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.148160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.502147 (E_RNA) where: Base-Base interactions energy: -804.968 where: short stacking energy: -394.769 Base-Backbone interact. energy: -0.594 local terms energy: -554.939944 where: bonds (distance) C4'-P energy: -143.170 bonds (distance) P-C4' energy: -138.768 flat angles C4'-P-C4' energy: -143.482 flat angles P-C4'-P energy: -73.541 tors. eta vs tors. theta energy: -55.979 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: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1365.293319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.293319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.709692 (E_RNA) where: Base-Base interactions energy: -867.302 where: short stacking energy: -414.941 Base-Backbone interact. energy: 1.011 local terms energy: -499.418013 where: bonds (distance) C4'-P energy: -90.198 bonds (distance) P-C4' energy: -140.857 flat angles C4'-P-C4' energy: -127.229 flat angles P-C4'-P energy: -85.403 tors. eta vs tors. theta energy: -55.731 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: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -2955.878688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2955.878688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2956.380919 (E_RNA) where: Base-Base interactions energy: -2059.145 where: short stacking energy: -901.034 Base-Backbone interact. energy: 1.651 local terms energy: -898.886989 where: bonds (distance) C4'-P energy: -170.072 bonds (distance) P-C4' energy: -155.100 flat angles C4'-P-C4' energy: -189.063 flat angles P-C4'-P energy: -132.541 tors. eta vs tors. theta energy: -252.112 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: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -2889.097380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2889.097380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.399759 (E_RNA) where: Base-Base interactions energy: -2005.732 where: short stacking energy: -858.728 Base-Backbone interact. energy: -5.826 local terms energy: -877.841813 where: bonds (distance) C4'-P energy: -159.040 bonds (distance) P-C4' energy: -156.477 flat angles C4'-P-C4' energy: -192.607 flat angles P-C4'-P energy: -123.422 tors. eta vs tors. theta energy: -246.297 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: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -2739.592955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.592955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.304634 (E_RNA) where: Base-Base interactions energy: -1893.420 where: short stacking energy: -846.559 Base-Backbone interact. energy: -1.365 local terms energy: -845.519512 where: bonds (distance) C4'-P energy: -163.868 bonds (distance) P-C4' energy: -151.473 flat angles C4'-P-C4' energy: -162.110 flat angles P-C4'-P energy: -130.233 tors. eta vs tors. theta energy: -237.836 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: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -2690.564685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.564685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.986806 (E_RNA) where: Base-Base interactions energy: -1867.926 where: short stacking energy: -789.482 Base-Backbone interact. energy: -0.537 local terms energy: -822.523605 where: bonds (distance) C4'-P energy: -161.269 bonds (distance) P-C4' energy: -149.982 flat angles C4'-P-C4' energy: -164.913 flat angles P-C4'-P energy: -117.345 tors. eta vs tors. theta energy: -229.015 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: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -2467.810035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.810035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.729993 (E_RNA) where: Base-Base interactions energy: -1722.266 where: short stacking energy: -754.921 Base-Backbone interact. energy: -3.439 local terms energy: -743.024654 where: bonds (distance) C4'-P energy: -121.334 bonds (distance) P-C4' energy: -158.823 flat angles C4'-P-C4' energy: -181.693 flat angles P-C4'-P energy: -87.067 tors. eta vs tors. theta energy: -194.107 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: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -2405.291096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.291096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.914714 (E_RNA) where: Base-Base interactions energy: -1666.274 where: short stacking energy: -715.719 Base-Backbone interact. energy: -0.489 local terms energy: -739.152010 where: bonds (distance) C4'-P energy: -111.471 bonds (distance) P-C4' energy: -158.432 flat angles C4'-P-C4' energy: -166.166 flat angles P-C4'-P energy: -111.704 tors. eta vs tors. theta energy: -191.379 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: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -2092.819537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.819537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.541903 (E_RNA) where: Base-Base interactions energy: -1433.080 where: short stacking energy: -598.867 Base-Backbone interact. energy: -1.242 local terms energy: -659.219819 where: bonds (distance) C4'-P energy: -112.274 bonds (distance) P-C4' energy: -154.199 flat angles C4'-P-C4' energy: -168.919 flat angles P-C4'-P energy: -90.895 tors. eta vs tors. theta energy: -132.933 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: 199 Temperature: 1.250000 Total energy: -1999.884073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.884073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.566168 (E_RNA) where: Base-Base interactions energy: -1347.730 where: short stacking energy: -617.557 Base-Backbone interact. energy: -4.474 local terms energy: -648.362722 where: bonds (distance) C4'-P energy: -141.904 bonds (distance) P-C4' energy: -127.624 flat angles C4'-P-C4' energy: -132.464 flat angles P-C4'-P energy: -91.437 tors. eta vs tors. theta energy: -154.934 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: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1472.873669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.873669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.244664 (E_RNA) where: Base-Base interactions energy: -909.018 where: short stacking energy: -431.338 Base-Backbone interact. energy: 1.044 local terms energy: -566.270846 where: bonds (distance) C4'-P energy: -122.746 bonds (distance) P-C4' energy: -154.552 flat angles C4'-P-C4' energy: -142.286 flat angles P-C4'-P energy: -72.037 tors. eta vs tors. theta energy: -74.651 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: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1318.356587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.356587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.459378 (E_RNA) where: Base-Base interactions energy: -802.205 where: short stacking energy: -378.421 Base-Backbone interact. energy: 0.402 local terms energy: -517.656172 where: bonds (distance) C4'-P energy: -130.246 bonds (distance) P-C4' energy: -138.779 flat angles C4'-P-C4' energy: -143.469 flat angles P-C4'-P energy: -59.025 tors. eta vs tors. theta energy: -46.137 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: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -2935.365177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2935.365177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2935.677892 (E_RNA) where: Base-Base interactions energy: -2010.177 where: short stacking energy: -864.772 Base-Backbone interact. energy: -6.076 local terms energy: -919.424887 where: bonds (distance) C4'-P energy: -169.167 bonds (distance) P-C4' energy: -180.095 flat angles C4'-P-C4' energy: -192.732 flat angles P-C4'-P energy: -131.469 tors. eta vs tors. theta energy: -245.961 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: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -2886.008892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2886.008892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2888.128962 (E_RNA) where: Base-Base interactions energy: -2020.551 where: short stacking energy: -895.126 Base-Backbone interact. energy: -3.985 local terms energy: -863.592759 where: bonds (distance) C4'-P energy: -150.379 bonds (distance) P-C4' energy: -160.666 flat angles C4'-P-C4' energy: -184.047 flat angles P-C4'-P energy: -120.681 tors. eta vs tors. theta energy: -247.821 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -2716.030479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.030479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.229185 (E_RNA) where: Base-Base interactions energy: -1859.575 where: short stacking energy: -801.454 Base-Backbone interact. energy: 1.847 local terms energy: -858.500985 where: bonds (distance) C4'-P energy: -150.030 bonds (distance) P-C4' energy: -164.311 flat angles C4'-P-C4' energy: -193.973 flat angles P-C4'-P energy: -123.388 tors. eta vs tors. theta energy: -226.798 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: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -2724.741883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.741883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.289295 (E_RNA) where: Base-Base interactions energy: -1901.618 where: short stacking energy: -800.618 Base-Backbone interact. energy: -1.451 local terms energy: -822.220794 where: bonds (distance) C4'-P energy: -141.333 bonds (distance) P-C4' energy: -161.116 flat angles C4'-P-C4' energy: -173.698 flat angles P-C4'-P energy: -121.984 tors. eta vs tors. theta energy: -224.090 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: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -2518.942448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.942448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.630278 (E_RNA) where: Base-Base interactions energy: -1773.928 where: short stacking energy: -756.735 Base-Backbone interact. energy: -1.309 local terms energy: -744.393097 where: bonds (distance) C4'-P energy: -118.096 bonds (distance) P-C4' energy: -134.411 flat angles C4'-P-C4' energy: -164.378 flat angles P-C4'-P energy: -119.357 tors. eta vs tors. theta energy: -208.151 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: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -2416.082168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.082168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.036269 (E_RNA) where: Base-Base interactions energy: -1695.174 where: short stacking energy: -722.568 Base-Backbone interact. energy: -2.415 local terms energy: -719.447701 where: bonds (distance) C4'-P energy: -131.786 bonds (distance) P-C4' energy: -133.780 flat angles C4'-P-C4' energy: -165.839 flat angles P-C4'-P energy: -104.967 tors. eta vs tors. theta energy: -183.076 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: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -2200.067888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.067888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.383806 (E_RNA) where: Base-Base interactions energy: -1530.381 where: short stacking energy: -653.163 Base-Backbone interact. energy: 3.318 local terms energy: -674.320869 where: bonds (distance) C4'-P energy: -134.954 bonds (distance) P-C4' energy: -136.628 flat angles C4'-P-C4' energy: -149.136 flat angles P-C4'-P energy: -96.182 tors. eta vs tors. theta energy: -157.421 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: -1912.165356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.165356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.609060 (E_RNA) where: Base-Base interactions energy: -1264.007 where: short stacking energy: -573.001 Base-Backbone interact. energy: 1.671 local terms energy: -650.272575 where: bonds (distance) C4'-P energy: -130.748 bonds (distance) P-C4' energy: -147.251 flat angles C4'-P-C4' energy: -153.982 flat angles P-C4'-P energy: -95.911 tors. eta vs tors. theta energy: -122.381 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: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -1413.865867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.865867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.331595 (E_RNA) where: Base-Base interactions energy: -899.985 where: short stacking energy: -411.183 Base-Backbone interact. energy: -1.623 local terms energy: -512.723909 where: bonds (distance) C4'-P energy: -131.761 bonds (distance) P-C4' energy: -122.559 flat angles C4'-P-C4' energy: -116.270 flat angles P-C4'-P energy: -76.217 tors. eta vs tors. theta energy: -65.918 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: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1191.791393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.791393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.451788 (E_RNA) where: Base-Base interactions energy: -724.080 where: short stacking energy: -357.042 Base-Backbone interact. energy: 0.724 local terms energy: -470.095158 where: bonds (distance) C4'-P energy: -121.092 bonds (distance) P-C4' energy: -136.933 flat angles C4'-P-C4' energy: -104.297 flat angles P-C4'-P energy: -78.343 tors. eta vs tors. theta energy: -29.430 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -2964.117610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2964.117610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2964.606277 (E_RNA) where: Base-Base interactions energy: -2015.307 where: short stacking energy: -889.619 Base-Backbone interact. energy: -3.478 local terms energy: -945.820752 where: bonds (distance) C4'-P energy: -173.671 bonds (distance) P-C4' energy: -177.667 flat angles C4'-P-C4' energy: -200.242 flat angles P-C4'-P energy: -138.479 tors. eta vs tors. theta energy: -255.761 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: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -2839.776562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2839.776562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2840.915989 (E_RNA) where: Base-Base interactions energy: -1966.018 where: short stacking energy: -857.492 Base-Backbone interact. energy: -4.321 local terms energy: -870.576781 where: bonds (distance) C4'-P energy: -154.572 bonds (distance) P-C4' energy: -153.401 flat angles C4'-P-C4' energy: -174.647 flat angles P-C4'-P energy: -142.088 tors. eta vs tors. theta energy: -245.868 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: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -2759.903115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.903115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.368283 (E_RNA) where: Base-Base interactions energy: -1921.475 where: short stacking energy: -853.293 Base-Backbone interact. energy: 1.333 local terms energy: -840.226394 where: bonds (distance) C4'-P energy: -143.765 bonds (distance) P-C4' energy: -159.746 flat angles C4'-P-C4' energy: -171.787 flat angles P-C4'-P energy: -127.106 tors. eta vs tors. theta energy: -237.822 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: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -2710.459978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.459978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.909684 (E_RNA) where: Base-Base interactions energy: -1897.384 where: short stacking energy: -803.260 Base-Backbone interact. energy: -3.819 local terms energy: -809.707082 where: bonds (distance) C4'-P energy: -150.973 bonds (distance) P-C4' energy: -142.560 flat angles C4'-P-C4' energy: -183.407 flat angles P-C4'-P energy: -116.370 tors. eta vs tors. theta energy: -216.397 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: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -2525.243440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.243440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.721068 (E_RNA) where: Base-Base interactions energy: -1741.125 where: short stacking energy: -752.233 Base-Backbone interact. energy: 1.232 local terms energy: -785.827735 where: bonds (distance) C4'-P energy: -149.965 bonds (distance) P-C4' energy: -165.626 flat angles C4'-P-C4' energy: -162.855 flat angles P-C4'-P energy: -99.863 tors. eta vs tors. theta energy: -207.519 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: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -2386.704696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.704696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.259970 (E_RNA) where: Base-Base interactions energy: -1643.295 where: short stacking energy: -710.636 Base-Backbone interact. energy: -3.444 local terms energy: -740.520721 where: bonds (distance) C4'-P energy: -130.212 bonds (distance) P-C4' energy: -131.668 flat angles C4'-P-C4' energy: -176.440 flat angles P-C4'-P energy: -107.273 tors. eta vs tors. theta energy: -194.928 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: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -2156.335911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.335911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.295095 (E_RNA) where: Base-Base interactions energy: -1468.715 where: short stacking energy: -644.239 Base-Backbone interact. energy: 0.124 local terms energy: -688.703921 where: bonds (distance) C4'-P energy: -143.091 bonds (distance) P-C4' energy: -143.839 flat angles C4'-P-C4' energy: -150.459 flat angles P-C4'-P energy: -91.893 tors. eta vs tors. theta energy: -159.421 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: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1921.326373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.326373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.880097 (E_RNA) where: Base-Base interactions energy: -1297.075 where: short stacking energy: -581.045 Base-Backbone interact. energy: -1.938 local terms energy: -623.866881 where: bonds (distance) C4'-P energy: -132.074 bonds (distance) P-C4' energy: -130.950 flat angles C4'-P-C4' energy: -157.997 flat angles P-C4'-P energy: -71.082 tors. eta vs tors. theta energy: -131.764 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: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1468.702097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.702097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.335131 (E_RNA) where: Base-Base interactions energy: -939.141 where: short stacking energy: -461.147 Base-Backbone interact. energy: -1.564 local terms energy: -528.629936 where: bonds (distance) C4'-P energy: -125.555 bonds (distance) P-C4' energy: -109.656 flat angles C4'-P-C4' energy: -132.514 flat angles P-C4'-P energy: -81.805 tors. eta vs tors. theta energy: -79.100 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: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -1297.925229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.925229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.687705 (E_RNA) where: Base-Base interactions energy: -789.419 where: short stacking energy: -391.257 Base-Backbone interact. energy: 3.214 local terms energy: -512.482252 where: bonds (distance) C4'-P energy: -118.941 bonds (distance) P-C4' energy: -126.371 flat angles C4'-P-C4' energy: -130.231 flat angles P-C4'-P energy: -80.101 tors. eta vs tors. theta energy: -56.837 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: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -2959.072930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2959.072930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2959.549601 (E_RNA) where: Base-Base interactions energy: -2048.917 where: short stacking energy: -878.243 Base-Backbone interact. energy: -3.097 local terms energy: -907.535993 where: bonds (distance) C4'-P energy: -172.537 bonds (distance) P-C4' energy: -164.778 flat angles C4'-P-C4' energy: -190.035 flat angles P-C4'-P energy: -129.176 tors. eta vs tors. theta energy: -251.010 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: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -2837.088333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2837.088333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2837.795088 (E_RNA) where: Base-Base interactions energy: -2005.478 where: short stacking energy: -861.402 Base-Backbone interact. energy: -1.755 local terms energy: -830.562559 where: bonds (distance) C4'-P energy: -132.426 bonds (distance) P-C4' energy: -159.768 flat angles C4'-P-C4' energy: -185.750 flat angles P-C4'-P energy: -119.892 tors. eta vs tors. theta energy: -232.727 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: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -2710.343424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.343424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.770007 (E_RNA) where: Base-Base interactions energy: -1869.911 where: short stacking energy: -839.138 Base-Backbone interact. energy: 0.492 local terms energy: -841.351593 where: bonds (distance) C4'-P energy: -162.488 bonds (distance) P-C4' energy: -144.241 flat angles C4'-P-C4' energy: -189.121 flat angles P-C4'-P energy: -109.731 tors. eta vs tors. theta energy: -235.771 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: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -2708.047190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.047190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.366845 (E_RNA) where: Base-Base interactions energy: -1913.988 where: short stacking energy: -812.706 Base-Backbone interact. energy: -0.108 local terms energy: -794.270305 where: bonds (distance) C4'-P energy: -128.106 bonds (distance) P-C4' energy: -147.448 flat angles C4'-P-C4' energy: -177.656 flat angles P-C4'-P energy: -115.307 tors. eta vs tors. theta energy: -225.752 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: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -2516.177106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.177106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.064030 (E_RNA) where: Base-Base interactions energy: -1726.295 where: short stacking energy: -745.692 Base-Backbone interact. energy: -5.943 local terms energy: -784.825915 where: bonds (distance) C4'-P energy: -147.457 bonds (distance) P-C4' energy: -150.588 flat angles C4'-P-C4' energy: -165.955 flat angles P-C4'-P energy: -121.163 tors. eta vs tors. theta energy: -199.662 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: 6, replica: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -2390.022180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.022180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.240712 (E_RNA) where: Base-Base interactions energy: -1641.653 where: short stacking energy: -724.803 Base-Backbone interact. energy: -2.691 local terms energy: -745.897511 where: bonds (distance) C4'-P energy: -147.762 bonds (distance) P-C4' energy: -131.348 flat angles C4'-P-C4' energy: -175.761 flat angles P-C4'-P energy: -103.201 tors. eta vs tors. theta energy: -187.825 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: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -2081.270020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.270020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.436936 (E_RNA) where: Base-Base interactions energy: -1384.435 where: short stacking energy: -621.192 Base-Backbone interact. energy: -4.439 local terms energy: -692.563076 where: bonds (distance) C4'-P energy: -132.182 bonds (distance) P-C4' energy: -150.380 flat angles C4'-P-C4' energy: -145.763 flat angles P-C4'-P energy: -104.209 tors. eta vs tors. theta energy: -160.029 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: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1939.629621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.629621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.080895 (E_RNA) where: Base-Base interactions energy: -1309.602 where: short stacking energy: -577.251 Base-Backbone interact. energy: -3.040 local terms energy: -627.439521 where: bonds (distance) C4'-P energy: -124.674 bonds (distance) P-C4' energy: -152.952 flat angles C4'-P-C4' energy: -139.735 flat angles P-C4'-P energy: -86.135 tors. eta vs tors. theta energy: -123.943 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: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1443.770238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.770238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.508564 (E_RNA) where: Base-Base interactions energy: -888.360 where: short stacking energy: -420.914 Base-Backbone interact. energy: 1.285 local terms energy: -557.434031 where: bonds (distance) C4'-P energy: -141.613 bonds (distance) P-C4' energy: -150.015 flat angles C4'-P-C4' energy: -124.735 flat angles P-C4'-P energy: -82.302 tors. eta vs tors. theta energy: -58.768 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: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1250.250555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.250555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.622871 (E_RNA) where: Base-Base interactions energy: -755.796 where: short stacking energy: -376.307 Base-Backbone interact. energy: 5.853 local terms energy: -501.679854 where: bonds (distance) C4'-P energy: -114.909 bonds (distance) P-C4' energy: -143.238 flat angles C4'-P-C4' energy: -123.230 flat angles P-C4'-P energy: -85.073 tors. eta vs tors. theta energy: -35.230 Dist. restrs. and SS energy: 1.372 (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: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -2975.386699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2975.386699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2975.987409 (E_RNA) where: Base-Base interactions energy: -2065.025 where: short stacking energy: -890.137 Base-Backbone interact. energy: -2.911 local terms energy: -908.051005 where: bonds (distance) C4'-P energy: -163.469 bonds (distance) P-C4' energy: -164.978 flat angles C4'-P-C4' energy: -184.593 flat angles P-C4'-P energy: -141.861 tors. eta vs tors. theta energy: -253.150 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: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -2887.733839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2887.733839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2888.275837 (E_RNA) where: Base-Base interactions energy: -2009.215 where: short stacking energy: -905.962 Base-Backbone interact. energy: -2.891 local terms energy: -876.169995 where: bonds (distance) C4'-P energy: -145.771 bonds (distance) P-C4' energy: -173.620 flat angles C4'-P-C4' energy: -171.357 flat angles P-C4'-P energy: -121.024 tors. eta vs tors. theta energy: -264.399 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: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -2734.283600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.283600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.621338 (E_RNA) where: Base-Base interactions energy: -1906.466 where: short stacking energy: -834.567 Base-Backbone interact. energy: 2.108 local terms energy: -830.263409 where: bonds (distance) C4'-P energy: -150.577 bonds (distance) P-C4' energy: -152.098 flat angles C4'-P-C4' energy: -194.791 flat angles P-C4'-P energy: -108.932 tors. eta vs tors. theta energy: -223.865 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: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -2673.537724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.537724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.977558 (E_RNA) where: Base-Base interactions energy: -1847.692 where: short stacking energy: -777.518 Base-Backbone interact. energy: -3.656 local terms energy: -822.630113 where: bonds (distance) C4'-P energy: -156.651 bonds (distance) P-C4' energy: -140.481 flat angles C4'-P-C4' energy: -181.798 flat angles P-C4'-P energy: -114.294 tors. eta vs tors. theta energy: -229.406 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: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -2543.123226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.123226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.022492 (E_RNA) where: Base-Base interactions energy: -1736.024 where: short stacking energy: -756.903 Base-Backbone interact. energy: -3.390 local terms energy: -804.608184 where: bonds (distance) C4'-P energy: -148.789 bonds (distance) P-C4' energy: -164.261 flat angles C4'-P-C4' energy: -166.842 flat angles P-C4'-P energy: -114.740 tors. eta vs tors. theta energy: -209.976 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: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -2399.571162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.571162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.351254 (E_RNA) where: Base-Base interactions energy: -1629.768 where: short stacking energy: -697.260 Base-Backbone interact. energy: -1.394 local terms energy: -769.188802 where: bonds (distance) C4'-P energy: -148.244 bonds (distance) P-C4' energy: -163.800 flat angles C4'-P-C4' energy: -161.883 flat angles P-C4'-P energy: -97.852 tors. eta vs tors. theta energy: -197.410 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: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -2224.664873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.664873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.753127 (E_RNA) where: Base-Base interactions energy: -1529.971 where: short stacking energy: -675.558 Base-Backbone interact. energy: 0.288 local terms energy: -696.069740 where: bonds (distance) C4'-P energy: -128.051 bonds (distance) P-C4' energy: -153.207 flat angles C4'-P-C4' energy: -151.498 flat angles P-C4'-P energy: -102.544 tors. eta vs tors. theta energy: -160.769 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: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1943.675405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.675405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.956171 (E_RNA) where: Base-Base interactions energy: -1280.652 where: short stacking energy: -571.492 Base-Backbone interact. energy: -1.381 local terms energy: -662.923040 where: bonds (distance) C4'-P energy: -133.801 bonds (distance) P-C4' energy: -144.345 flat angles C4'-P-C4' energy: -145.313 flat angles P-C4'-P energy: -95.389 tors. eta vs tors. theta energy: -144.076 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1431.500003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.500003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.933827 (E_RNA) where: Base-Base interactions energy: -897.956 where: short stacking energy: -425.742 Base-Backbone interact. energy: 6.240 local terms energy: -540.217320 where: bonds (distance) C4'-P energy: -113.782 bonds (distance) P-C4' energy: -144.157 flat angles C4'-P-C4' energy: -128.305 flat angles P-C4'-P energy: -98.479 tors. eta vs tors. theta energy: -55.495 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: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -1227.266815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.266815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.062317 (E_RNA) where: Base-Base interactions energy: -721.761 where: short stacking energy: -349.910 Base-Backbone interact. energy: 1.682 local terms energy: -507.983528 where: bonds (distance) C4'-P energy: -122.870 bonds (distance) P-C4' energy: -128.484 flat angles C4'-P-C4' energy: -106.983 flat angles P-C4'-P energy: -102.771 tors. eta vs tors. theta energy: -46.876 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: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -3013.327531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3013.327531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3013.817934 (E_RNA) where: Base-Base interactions energy: -2099.375 where: short stacking energy: -898.489 Base-Backbone interact. energy: -2.616 local terms energy: -911.826976 where: bonds (distance) C4'-P energy: -172.105 bonds (distance) P-C4' energy: -155.701 flat angles C4'-P-C4' energy: -199.697 flat angles P-C4'-P energy: -131.502 tors. eta vs tors. theta energy: -252.822 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: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -2926.590641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2926.590641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2927.474126 (E_RNA) where: Base-Base interactions energy: -2056.580 where: short stacking energy: -893.969 Base-Backbone interact. energy: -2.043 local terms energy: -868.851288 where: bonds (distance) C4'-P energy: -153.557 bonds (distance) P-C4' energy: -160.250 flat angles C4'-P-C4' energy: -182.101 flat angles P-C4'-P energy: -118.415 tors. eta vs tors. theta energy: -254.528 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: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -2751.087081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.087081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.279444 (E_RNA) where: Base-Base interactions energy: -1933.994 where: short stacking energy: -834.329 Base-Backbone interact. energy: -0.349 local terms energy: -816.936586 where: bonds (distance) C4'-P energy: -150.480 bonds (distance) P-C4' energy: -168.880 flat angles C4'-P-C4' energy: -171.564 flat angles P-C4'-P energy: -106.367 tors. eta vs tors. theta energy: -219.646 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -2661.818158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.818158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2662.342856 (E_RNA) where: Base-Base interactions energy: -1837.463 where: short stacking energy: -801.399 Base-Backbone interact. energy: -5.379 local terms energy: -819.500345 where: bonds (distance) C4'-P energy: -170.193 bonds (distance) P-C4' energy: -136.686 flat angles C4'-P-C4' energy: -169.759 flat angles P-C4'-P energy: -124.736 tors. eta vs tors. theta energy: -218.126 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: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -2555.952133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.952133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.415839 (E_RNA) where: Base-Base interactions energy: -1776.474 where: short stacking energy: -759.078 Base-Backbone interact. energy: 0.861 local terms energy: -780.802841 where: bonds (distance) C4'-P energy: -152.935 bonds (distance) P-C4' energy: -140.065 flat angles C4'-P-C4' energy: -165.455 flat angles P-C4'-P energy: -107.631 tors. eta vs tors. theta energy: -214.716 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: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -2389.368290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.368290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.121522 (E_RNA) where: Base-Base interactions energy: -1683.055 where: short stacking energy: -722.380 Base-Backbone interact. energy: -2.936 local terms energy: -704.130472 where: bonds (distance) C4'-P energy: -121.137 bonds (distance) P-C4' energy: -131.535 flat angles C4'-P-C4' energy: -158.154 flat angles P-C4'-P energy: -93.103 tors. eta vs tors. theta energy: -200.201 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: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -2181.304560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.304560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.007184 (E_RNA) where: Base-Base interactions energy: -1489.165 where: short stacking energy: -671.663 Base-Backbone interact. energy: -2.149 local terms energy: -690.693210 where: bonds (distance) C4'-P energy: -140.570 bonds (distance) P-C4' energy: -134.741 flat angles C4'-P-C4' energy: -150.830 flat angles P-C4'-P energy: -101.873 tors. eta vs tors. theta energy: -162.680 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: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1923.615831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.615831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.945544 (E_RNA) where: Base-Base interactions energy: -1284.539 where: short stacking energy: -573.155 Base-Backbone interact. energy: -0.441 local terms energy: -638.965138 where: bonds (distance) C4'-P energy: -137.044 bonds (distance) P-C4' energy: -138.007 flat angles C4'-P-C4' energy: -146.426 flat angles P-C4'-P energy: -80.373 tors. eta vs tors. theta energy: -137.115 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: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1424.420122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.420122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.124261 (E_RNA) where: Base-Base interactions energy: -871.282 where: short stacking energy: -433.126 Base-Backbone interact. energy: -2.606 local terms energy: -551.236284 where: bonds (distance) C4'-P energy: -125.945 bonds (distance) P-C4' energy: -132.446 flat angles C4'-P-C4' energy: -134.539 flat angles P-C4'-P energy: -88.281 tors. eta vs tors. theta energy: -70.025 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: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1272.472076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.472076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.654524 (E_RNA) where: Base-Base interactions energy: -798.344 where: short stacking energy: -358.082 Base-Backbone interact. energy: 1.556 local terms energy: -476.866217 where: bonds (distance) C4'-P energy: -120.222 bonds (distance) P-C4' energy: -141.509 flat angles C4'-P-C4' energy: -131.486 flat angles P-C4'-P energy: -48.427 tors. eta vs tors. theta energy: -35.223 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: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -2957.427834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2957.427834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2957.833414 (E_RNA) where: Base-Base interactions energy: -2054.497 where: short stacking energy: -885.214 Base-Backbone interact. energy: -4.663 local terms energy: -898.674347 where: bonds (distance) C4'-P energy: -172.416 bonds (distance) P-C4' energy: -163.839 flat angles C4'-P-C4' energy: -185.753 flat angles P-C4'-P energy: -124.488 tors. eta vs tors. theta energy: -252.177 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: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -2862.223944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2862.223944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2865.710937 (E_RNA) where: Base-Base interactions energy: -1996.279 where: short stacking energy: -876.833 Base-Backbone interact. energy: -0.859 local terms energy: -868.573608 where: bonds (distance) C4'-P energy: -146.848 bonds (distance) P-C4' energy: -161.766 flat angles C4'-P-C4' energy: -187.937 flat angles P-C4'-P energy: -123.886 tors. eta vs tors. theta energy: -248.137 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -2764.335417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.335417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.951576 (E_RNA) where: Base-Base interactions energy: -1918.582 where: short stacking energy: -862.881 Base-Backbone interact. energy: -2.139 local terms energy: -844.229740 where: bonds (distance) C4'-P energy: -143.974 bonds (distance) P-C4' energy: -161.170 flat angles C4'-P-C4' energy: -182.685 flat angles P-C4'-P energy: -120.556 tors. eta vs tors. theta energy: -235.845 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: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -2629.004308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.004308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.496486 (E_RNA) where: Base-Base interactions energy: -1796.731 where: short stacking energy: -782.732 Base-Backbone interact. energy: -0.344 local terms energy: -832.421550 where: bonds (distance) C4'-P energy: -153.409 bonds (distance) P-C4' energy: -142.855 flat angles C4'-P-C4' energy: -186.612 flat angles P-C4'-P energy: -133.681 tors. eta vs tors. theta energy: -215.864 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: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -2504.270088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.270088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.659549 (E_RNA) where: Base-Base interactions energy: -1749.464 where: short stacking energy: -766.283 Base-Backbone interact. energy: 0.312 local terms energy: -755.508193 where: bonds (distance) C4'-P energy: -148.202 bonds (distance) P-C4' energy: -125.302 flat angles C4'-P-C4' energy: -175.261 flat angles P-C4'-P energy: -109.551 tors. eta vs tors. theta energy: -197.192 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: 6, replica: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -2359.036968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.036968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.486157 (E_RNA) where: Base-Base interactions energy: -1639.545 where: short stacking energy: -698.257 Base-Backbone interact. energy: -1.707 local terms energy: -718.233489 where: bonds (distance) C4'-P energy: -126.199 bonds (distance) P-C4' energy: -144.895 flat angles C4'-P-C4' energy: -175.737 flat angles P-C4'-P energy: -88.236 tors. eta vs tors. theta energy: -183.167 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: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -2219.678805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.678805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.481694 (E_RNA) where: Base-Base interactions energy: -1504.308 where: short stacking energy: -658.708 Base-Backbone interact. energy: -2.666 local terms energy: -713.507653 where: bonds (distance) C4'-P energy: -142.990 bonds (distance) P-C4' energy: -133.777 flat angles C4'-P-C4' energy: -163.023 flat angles P-C4'-P energy: -102.643 tors. eta vs tors. theta energy: -171.074 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: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1906.710923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.710923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.314294 (E_RNA) where: Base-Base interactions energy: -1279.174 where: short stacking energy: -587.784 Base-Backbone interact. energy: -0.919 local terms energy: -627.221387 where: bonds (distance) C4'-P energy: -134.312 bonds (distance) P-C4' energy: -119.966 flat angles C4'-P-C4' energy: -140.864 flat angles P-C4'-P energy: -89.874 tors. eta vs tors. theta energy: -142.207 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: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -1374.022707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.022707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.074207 (E_RNA) where: Base-Base interactions energy: -833.451 where: short stacking energy: -404.253 Base-Backbone interact. energy: 1.508 local terms energy: -543.131516 where: bonds (distance) C4'-P energy: -139.286 bonds (distance) P-C4' energy: -134.335 flat angles C4'-P-C4' energy: -129.444 flat angles P-C4'-P energy: -77.314 tors. eta vs tors. theta energy: -62.752 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: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1315.044102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.044102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.246788 (E_RNA) where: Base-Base interactions energy: -801.078 where: short stacking energy: -384.216 Base-Backbone interact. energy: 2.126 local terms energy: -517.294649 where: bonds (distance) C4'-P energy: -133.849 bonds (distance) P-C4' energy: -142.781 flat angles C4'-P-C4' energy: -113.671 flat angles P-C4'-P energy: -73.806 tors. eta vs tors. theta energy: -53.188 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: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -2964.511435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2964.511435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2966.066366 (E_RNA) where: Base-Base interactions energy: -2060.057 where: short stacking energy: -874.433 Base-Backbone interact. energy: -0.846 local terms energy: -905.162956 where: bonds (distance) C4'-P energy: -160.553 bonds (distance) P-C4' energy: -167.837 flat angles C4'-P-C4' energy: -192.794 flat angles P-C4'-P energy: -138.326 tors. eta vs tors. theta energy: -245.653 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -2865.634690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2865.634690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2868.466580 (E_RNA) where: Base-Base interactions energy: -2001.444 where: short stacking energy: -877.611 Base-Backbone interact. energy: -1.184 local terms energy: -865.838620 where: bonds (distance) C4'-P energy: -145.895 bonds (distance) P-C4' energy: -163.970 flat angles C4'-P-C4' energy: -182.114 flat angles P-C4'-P energy: -122.450 tors. eta vs tors. theta energy: -251.410 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -2708.642584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.642584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.267157 (E_RNA) where: Base-Base interactions energy: -1867.831 where: short stacking energy: -803.413 Base-Backbone interact. energy: -3.488 local terms energy: -837.948323 where: bonds (distance) C4'-P energy: -157.102 bonds (distance) P-C4' energy: -167.676 flat angles C4'-P-C4' energy: -167.253 flat angles P-C4'-P energy: -128.568 tors. eta vs tors. theta energy: -217.350 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: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -2649.461358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.461358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.115779 (E_RNA) where: Base-Base interactions energy: -1828.229 where: short stacking energy: -779.325 Base-Backbone interact. energy: -4.244 local terms energy: -817.643426 where: bonds (distance) C4'-P energy: -160.143 bonds (distance) P-C4' energy: -155.797 flat angles C4'-P-C4' energy: -184.721 flat angles P-C4'-P energy: -111.242 tors. eta vs tors. theta energy: -205.741 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: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -2544.025661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.025661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.789848 (E_RNA) where: Base-Base interactions energy: -1776.443 where: short stacking energy: -757.726 Base-Backbone interact. energy: -1.941 local terms energy: -766.406361 where: bonds (distance) C4'-P energy: -149.370 bonds (distance) P-C4' energy: -134.496 flat angles C4'-P-C4' energy: -173.045 flat angles P-C4'-P energy: -111.813 tors. eta vs tors. theta energy: -197.682 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: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -2371.461522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.461522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.798921 (E_RNA) where: Base-Base interactions energy: -1615.220 where: short stacking energy: -712.999 Base-Backbone interact. energy: -1.346 local terms energy: -756.232893 where: bonds (distance) C4'-P energy: -150.446 bonds (distance) P-C4' energy: -144.809 flat angles C4'-P-C4' energy: -164.315 flat angles P-C4'-P energy: -109.202 tors. eta vs tors. theta energy: -187.461 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -2208.981838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.981838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.355161 (E_RNA) where: Base-Base interactions energy: -1531.952 where: short stacking energy: -671.495 Base-Backbone interact. energy: -1.395 local terms energy: -676.008615 where: bonds (distance) C4'-P energy: -139.048 bonds (distance) P-C4' energy: -106.223 flat angles C4'-P-C4' energy: -165.476 flat angles P-C4'-P energy: -98.402 tors. eta vs tors. theta energy: -166.859 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: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -1853.644518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.644518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.369983 (E_RNA) where: Base-Base interactions energy: -1192.091 where: short stacking energy: -542.661 Base-Backbone interact. energy: -1.229 local terms energy: -661.049457 where: bonds (distance) C4'-P energy: -144.484 bonds (distance) P-C4' energy: -157.424 flat angles C4'-P-C4' energy: -134.564 flat angles P-C4'-P energy: -100.469 tors. eta vs tors. theta energy: -124.108 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: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1438.869178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.869178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.156979 (E_RNA) where: Base-Base interactions energy: -891.801 where: short stacking energy: -430.722 Base-Backbone interact. energy: -0.400 local terms energy: -547.955643 where: bonds (distance) C4'-P energy: -132.127 bonds (distance) P-C4' energy: -133.650 flat angles C4'-P-C4' energy: -123.442 flat angles P-C4'-P energy: -77.247 tors. eta vs tors. theta energy: -81.489 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: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -1184.323942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.323942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.752524 (E_RNA) where: Base-Base interactions energy: -735.540 where: short stacking energy: -349.415 Base-Backbone interact. energy: 3.273 local terms energy: -453.485785 where: bonds (distance) C4'-P energy: -105.463 bonds (distance) P-C4' energy: -125.091 flat angles C4'-P-C4' energy: -120.017 flat angles P-C4'-P energy: -79.379 tors. eta vs tors. theta energy: -23.536 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: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -2990.773276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2990.773276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2990.959873 (E_RNA) where: Base-Base interactions energy: -2067.936 where: short stacking energy: -873.883 Base-Backbone interact. energy: -3.905 local terms energy: -919.118643 where: bonds (distance) C4'-P energy: -160.048 bonds (distance) P-C4' energy: -184.169 flat angles C4'-P-C4' energy: -192.004 flat angles P-C4'-P energy: -128.897 tors. eta vs tors. theta energy: -254.001 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: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -2884.600059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2884.600059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2885.023419 (E_RNA) where: Base-Base interactions energy: -1986.577 where: short stacking energy: -881.368 Base-Backbone interact. energy: -2.378 local terms energy: -896.068477 where: bonds (distance) C4'-P energy: -161.453 bonds (distance) P-C4' energy: -167.290 flat angles C4'-P-C4' energy: -187.921 flat angles P-C4'-P energy: -120.135 tors. eta vs tors. theta energy: -259.268 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: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -2736.657938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.657938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.384931 (E_RNA) where: Base-Base interactions energy: -1910.931 where: short stacking energy: -804.678 Base-Backbone interact. energy: -0.773 local terms energy: -826.680635 where: bonds (distance) C4'-P energy: -143.464 bonds (distance) P-C4' energy: -151.626 flat angles C4'-P-C4' energy: -185.549 flat angles P-C4'-P energy: -137.592 tors. eta vs tors. theta energy: -208.450 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: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -2623.902614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.902614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.087755 (E_RNA) where: Base-Base interactions energy: -1837.786 where: short stacking energy: -792.849 Base-Backbone interact. energy: -2.842 local terms energy: -783.459235 where: bonds (distance) C4'-P energy: -148.091 bonds (distance) P-C4' energy: -159.137 flat angles C4'-P-C4' energy: -164.077 flat angles P-C4'-P energy: -103.782 tors. eta vs tors. theta energy: -208.373 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: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -2514.032406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.032406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.638554 (E_RNA) where: Base-Base interactions energy: -1743.448 where: short stacking energy: -736.457 Base-Backbone interact. energy: -2.895 local terms energy: -768.295430 where: bonds (distance) C4'-P energy: -156.406 bonds (distance) P-C4' energy: -127.831 flat angles C4'-P-C4' energy: -167.073 flat angles P-C4'-P energy: -120.738 tors. eta vs tors. theta energy: -196.249 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: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -2413.817447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.817447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.026906 (E_RNA) where: Base-Base interactions energy: -1657.895 where: short stacking energy: -703.031 Base-Backbone interact. energy: -1.074 local terms energy: -755.058120 where: bonds (distance) C4'-P energy: -134.388 bonds (distance) P-C4' energy: -150.645 flat angles C4'-P-C4' energy: -170.020 flat angles P-C4'-P energy: -112.490 tors. eta vs tors. theta energy: -187.516 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: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -2181.950300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.950300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.456085 (E_RNA) where: Base-Base interactions energy: -1501.652 where: short stacking energy: -651.173 Base-Backbone interact. energy: -1.988 local terms energy: -678.816709 where: bonds (distance) C4'-P energy: -143.004 bonds (distance) P-C4' energy: -124.149 flat angles C4'-P-C4' energy: -152.457 flat angles P-C4'-P energy: -101.770 tors. eta vs tors. theta energy: -157.437 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: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1858.179714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.179714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.608800 (E_RNA) where: Base-Base interactions energy: -1220.652 where: short stacking energy: -561.613 Base-Backbone interact. energy: 2.475 local terms energy: -641.431865 where: bonds (distance) C4'-P energy: -133.904 bonds (distance) P-C4' energy: -135.190 flat angles C4'-P-C4' energy: -146.464 flat angles P-C4'-P energy: -92.481 tors. eta vs tors. theta energy: -133.393 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: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -1399.300468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.300468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.601556 (E_RNA) where: Base-Base interactions energy: -837.995 where: short stacking energy: -399.519 Base-Backbone interact. energy: -0.868 local terms energy: -560.738925 where: bonds (distance) C4'-P energy: -127.769 bonds (distance) P-C4' energy: -136.671 flat angles C4'-P-C4' energy: -136.746 flat angles P-C4'-P energy: -94.399 tors. eta vs tors. theta energy: -65.154 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: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1242.097907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.097907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.446910 (E_RNA) where: Base-Base interactions energy: -767.163 where: short stacking energy: -372.027 Base-Backbone interact. energy: 3.400 local terms energy: -478.684534 where: bonds (distance) C4'-P energy: -143.873 bonds (distance) P-C4' energy: -122.647 flat angles C4'-P-C4' energy: -108.883 flat angles P-C4'-P energy: -79.949 tors. eta vs tors. theta energy: -23.332 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: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -2960.208303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2960.208303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2960.580971 (E_RNA) where: Base-Base interactions energy: -2078.918 where: short stacking energy: -922.661 Base-Backbone interact. energy: -3.535 local terms energy: -878.128327 where: bonds (distance) C4'-P energy: -168.082 bonds (distance) P-C4' energy: -161.240 flat angles C4'-P-C4' energy: -178.260 flat angles P-C4'-P energy: -119.583 tors. eta vs tors. theta energy: -250.962 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: 208 Temperature: 0.950000 Total energy: -2882.444763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2882.444763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2883.823528 (E_RNA) where: Base-Base interactions energy: -2000.911 where: short stacking energy: -898.307 Base-Backbone interact. energy: 3.268 local terms energy: -886.180250 where: bonds (distance) C4'-P energy: -163.631 bonds (distance) P-C4' energy: -156.536 flat angles C4'-P-C4' energy: -187.725 flat angles P-C4'-P energy: -126.036 tors. eta vs tors. theta energy: -252.252 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: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -2734.600954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.600954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.094078 (E_RNA) where: Base-Base interactions energy: -1866.153 where: short stacking energy: -790.892 Base-Backbone interact. energy: -0.933 local terms energy: -868.008011 where: bonds (distance) C4'-P energy: -166.340 bonds (distance) P-C4' energy: -163.523 flat angles C4'-P-C4' energy: -180.718 flat angles P-C4'-P energy: -121.767 tors. eta vs tors. theta energy: -235.660 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: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -2669.624707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.624707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.932382 (E_RNA) where: Base-Base interactions energy: -1842.636 where: short stacking energy: -807.476 Base-Backbone interact. energy: -1.271 local terms energy: -826.025874 where: bonds (distance) C4'-P energy: -145.137 bonds (distance) P-C4' energy: -153.836 flat angles C4'-P-C4' energy: -182.407 flat angles P-C4'-P energy: -115.320 tors. eta vs tors. theta energy: -229.326 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: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -2471.185278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.185278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.971471 (E_RNA) where: Base-Base interactions energy: -1701.534 where: short stacking energy: -722.287 Base-Backbone interact. energy: -1.608 local terms energy: -768.829308 where: bonds (distance) C4'-P energy: -137.056 bonds (distance) P-C4' energy: -155.469 flat angles C4'-P-C4' energy: -165.481 flat angles P-C4'-P energy: -106.799 tors. eta vs tors. theta energy: -204.024 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: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -2426.599931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.599931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.909974 (E_RNA) where: Base-Base interactions energy: -1675.425 where: short stacking energy: -687.777 Base-Backbone interact. energy: -0.225 local terms energy: -751.259691 where: bonds (distance) C4'-P energy: -151.990 bonds (distance) P-C4' energy: -149.043 flat angles C4'-P-C4' energy: -156.114 flat angles P-C4'-P energy: -110.640 tors. eta vs tors. theta energy: -183.473 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: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -2140.598279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.598279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.889952 (E_RNA) where: Base-Base interactions energy: -1483.230 where: short stacking energy: -639.956 Base-Backbone interact. energy: -1.679 local terms energy: -655.981085 where: bonds (distance) C4'-P energy: -124.134 bonds (distance) P-C4' energy: -143.523 flat angles C4'-P-C4' energy: -153.034 flat angles P-C4'-P energy: -94.207 tors. eta vs tors. theta energy: -141.083 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: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1920.855221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.855221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.643868 (E_RNA) where: Base-Base interactions energy: -1303.928 where: short stacking energy: -591.187 Base-Backbone interact. energy: -1.787 local terms energy: -615.928910 where: bonds (distance) C4'-P energy: -143.757 bonds (distance) P-C4' energy: -139.235 flat angles C4'-P-C4' energy: -137.659 flat angles P-C4'-P energy: -71.055 tors. eta vs tors. theta energy: -124.222 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: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -1429.527190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.527190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.220460 (E_RNA) where: Base-Base interactions energy: -874.483 where: short stacking energy: -439.337 Base-Backbone interact. energy: -2.593 local terms energy: -553.144154 where: bonds (distance) C4'-P energy: -123.804 bonds (distance) P-C4' energy: -138.667 flat angles C4'-P-C4' energy: -139.727 flat angles P-C4'-P energy: -78.256 tors. eta vs tors. theta energy: -72.690 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: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1297.075915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.075915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.931207 (E_RNA) where: Base-Base interactions energy: -802.883 where: short stacking energy: -401.470 Base-Backbone interact. energy: 5.072 local terms energy: -500.119514 where: bonds (distance) C4'-P energy: -138.754 bonds (distance) P-C4' energy: -157.008 flat angles C4'-P-C4' energy: -112.155 flat angles P-C4'-P energy: -33.503 tors. eta vs tors. theta energy: -58.700 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: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -2971.849889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2971.849889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2972.275730 (E_RNA) where: Base-Base interactions energy: -2058.387 where: short stacking energy: -871.561 Base-Backbone interact. energy: -5.708 local terms energy: -908.180554 where: bonds (distance) C4'-P energy: -175.532 bonds (distance) P-C4' energy: -164.087 flat angles C4'-P-C4' energy: -192.185 flat angles P-C4'-P energy: -133.135 tors. eta vs tors. theta energy: -243.242 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: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -2845.053092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2845.053092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2846.107331 (E_RNA) where: Base-Base interactions energy: -1958.517 where: short stacking energy: -855.603 Base-Backbone interact. energy: -0.182 local terms energy: -887.407951 where: bonds (distance) C4'-P energy: -158.132 bonds (distance) P-C4' energy: -164.375 flat angles C4'-P-C4' energy: -186.287 flat angles P-C4'-P energy: -138.274 tors. eta vs tors. theta energy: -240.341 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -2714.466992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.466992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.466992 (E_RNA) where: Base-Base interactions energy: -1894.240 where: short stacking energy: -820.087 Base-Backbone interact. energy: -3.740 local terms energy: -816.487555 where: bonds (distance) C4'-P energy: -157.307 bonds (distance) P-C4' energy: -151.603 flat angles C4'-P-C4' energy: -155.831 flat angles P-C4'-P energy: -112.997 tors. eta vs tors. theta energy: -238.751 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -2684.156344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.156344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.328210 (E_RNA) where: Base-Base interactions energy: -1844.155 where: short stacking energy: -824.570 Base-Backbone interact. energy: -3.517 local terms energy: -836.656612 where: bonds (distance) C4'-P energy: -157.562 bonds (distance) P-C4' energy: -146.777 flat angles C4'-P-C4' energy: -193.042 flat angles P-C4'-P energy: -105.606 tors. eta vs tors. theta energy: -233.669 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: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -2501.614555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.614555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.975461 (E_RNA) where: Base-Base interactions energy: -1734.575 where: short stacking energy: -748.777 Base-Backbone interact. energy: -2.318 local terms energy: -765.082453 where: bonds (distance) C4'-P energy: -138.491 bonds (distance) P-C4' energy: -148.622 flat angles C4'-P-C4' energy: -174.370 flat angles P-C4'-P energy: -112.482 tors. eta vs tors. theta energy: -191.118 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: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -2420.731836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.731836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.923677 (E_RNA) where: Base-Base interactions energy: -1670.694 where: short stacking energy: -748.594 Base-Backbone interact. energy: -1.955 local terms energy: -749.275097 where: bonds (distance) C4'-P energy: -121.456 bonds (distance) P-C4' energy: -151.791 flat angles C4'-P-C4' energy: -183.357 flat angles P-C4'-P energy: -98.637 tors. eta vs tors. theta energy: -194.034 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: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -2139.318431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.318431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.196692 (E_RNA) where: Base-Base interactions energy: -1453.527 where: short stacking energy: -616.535 Base-Backbone interact. energy: 0.388 local terms energy: -687.058290 where: bonds (distance) C4'-P energy: -134.095 bonds (distance) P-C4' energy: -159.699 flat angles C4'-P-C4' energy: -155.866 flat angles P-C4'-P energy: -84.778 tors. eta vs tors. theta energy: -152.620 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: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1948.888654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.888654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.982091 (E_RNA) where: Base-Base interactions energy: -1348.724 where: short stacking energy: -582.852 Base-Backbone interact. energy: 5.176 local terms energy: -606.433779 where: bonds (distance) C4'-P energy: -109.304 bonds (distance) P-C4' energy: -142.695 flat angles C4'-P-C4' energy: -155.303 flat angles P-C4'-P energy: -69.747 tors. eta vs tors. theta energy: -129.384 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: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1422.752926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.752926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.974989 (E_RNA) where: Base-Base interactions energy: -892.348 where: short stacking energy: -411.987 Base-Backbone interact. energy: -2.811 local terms energy: -528.815923 where: bonds (distance) C4'-P energy: -124.526 bonds (distance) P-C4' energy: -140.232 flat angles C4'-P-C4' energy: -134.013 flat angles P-C4'-P energy: -75.395 tors. eta vs tors. theta energy: -54.649 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1275.228000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.228000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.888121 (E_RNA) where: Base-Base interactions energy: -800.539 where: short stacking energy: -353.829 Base-Backbone interact. energy: -0.774 local terms energy: -474.574846 where: bonds (distance) C4'-P energy: -95.952 bonds (distance) P-C4' energy: -130.980 flat angles C4'-P-C4' energy: -127.492 flat angles P-C4'-P energy: -81.345 tors. eta vs tors. theta energy: -38.807 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: 1, replica: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -2972.250246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2972.250246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2972.643990 (E_RNA) where: Base-Base interactions energy: -2071.693 where: short stacking energy: -899.919 Base-Backbone interact. energy: -4.117 local terms energy: -896.834019 where: bonds (distance) C4'-P energy: -151.872 bonds (distance) P-C4' energy: -178.602 flat angles C4'-P-C4' energy: -193.461 flat angles P-C4'-P energy: -132.161 tors. eta vs tors. theta energy: -240.737 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: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -2842.486768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2842.486768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2843.379509 (E_RNA) where: Base-Base interactions energy: -1974.280 where: short stacking energy: -863.345 Base-Backbone interact. energy: -3.871 local terms energy: -865.228668 where: bonds (distance) C4'-P energy: -151.629 bonds (distance) P-C4' energy: -153.498 flat angles C4'-P-C4' energy: -181.812 flat angles P-C4'-P energy: -127.846 tors. eta vs tors. theta energy: -250.443 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: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -2704.047909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.047909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.797704 (E_RNA) where: Base-Base interactions energy: -1867.454 where: short stacking energy: -824.095 Base-Backbone interact. energy: -3.887 local terms energy: -833.456128 where: bonds (distance) C4'-P energy: -153.902 bonds (distance) P-C4' energy: -149.992 flat angles C4'-P-C4' energy: -190.612 flat angles P-C4'-P energy: -121.918 tors. eta vs tors. theta energy: -217.032 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: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -2687.711557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.711557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.224411 (E_RNA) where: Base-Base interactions energy: -1852.282 where: short stacking energy: -828.586 Base-Backbone interact. energy: -1.392 local terms energy: -834.550402 where: bonds (distance) C4'-P energy: -148.865 bonds (distance) P-C4' energy: -152.196 flat angles C4'-P-C4' energy: -193.024 flat angles P-C4'-P energy: -105.213 tors. eta vs tors. theta energy: -235.252 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: 210 Temperature: 1.100000 Total energy: -2566.177088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.177088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.993979 (E_RNA) where: Base-Base interactions energy: -1773.361 where: short stacking energy: -761.934 Base-Backbone interact. energy: -4.956 local terms energy: -788.677500 where: bonds (distance) C4'-P energy: -139.885 bonds (distance) P-C4' energy: -157.575 flat angles C4'-P-C4' energy: -187.685 flat angles P-C4'-P energy: -105.856 tors. eta vs tors. theta energy: -197.676 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: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -2355.151671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.151671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.514250 (E_RNA) where: Base-Base interactions energy: -1624.367 where: short stacking energy: -730.882 Base-Backbone interact. energy: -1.908 local terms energy: -729.239182 where: bonds (distance) C4'-P energy: -134.400 bonds (distance) P-C4' energy: -142.899 flat angles C4'-P-C4' energy: -162.020 flat angles P-C4'-P energy: -94.698 tors. eta vs tors. theta energy: -195.222 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: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -2105.633533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.633533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.931650 (E_RNA) where: Base-Base interactions energy: -1463.743 where: short stacking energy: -630.607 Base-Backbone interact. energy: 1.966 local terms energy: -645.154674 where: bonds (distance) C4'-P energy: -121.757 bonds (distance) P-C4' energy: -142.349 flat angles C4'-P-C4' energy: -147.532 flat angles P-C4'-P energy: -91.689 tors. eta vs tors. theta energy: -141.828 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: 210 Temperature: 1.250000 Total energy: -1975.044166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.044166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.657065 (E_RNA) where: Base-Base interactions energy: -1328.189 where: short stacking energy: -587.687 Base-Backbone interact. energy: -1.675 local terms energy: -645.793601 where: bonds (distance) C4'-P energy: -141.540 bonds (distance) P-C4' energy: -140.504 flat angles C4'-P-C4' energy: -155.768 flat angles P-C4'-P energy: -72.646 tors. eta vs tors. theta energy: -135.335 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: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -1384.137111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.137111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.735071 (E_RNA) where: Base-Base interactions energy: -837.718 where: short stacking energy: -395.012 Base-Backbone interact. energy: 2.431 local terms energy: -549.447813 where: bonds (distance) C4'-P energy: -122.854 bonds (distance) P-C4' energy: -129.800 flat angles C4'-P-C4' energy: -157.752 flat angles P-C4'-P energy: -85.738 tors. eta vs tors. theta energy: -53.304 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: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1257.953997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.953997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.490723 (E_RNA) where: Base-Base interactions energy: -774.158 where: short stacking energy: -364.878 Base-Backbone interact. energy: 1.084 local terms energy: -486.416680 where: bonds (distance) C4'-P energy: -130.604 bonds (distance) P-C4' energy: -128.869 flat angles C4'-P-C4' energy: -133.306 flat angles P-C4'-P energy: -64.459 tors. eta vs tors. theta energy: -29.179 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: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -2980.646842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2980.646842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2981.111154 (E_RNA) where: Base-Base interactions energy: -2053.590 where: short stacking energy: -878.268 Base-Backbone interact. energy: 0.808 local terms energy: -928.329232 where: bonds (distance) C4'-P energy: -169.551 bonds (distance) P-C4' energy: -174.189 flat angles C4'-P-C4' energy: -200.461 flat angles P-C4'-P energy: -137.407 tors. eta vs tors. theta energy: -246.722 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: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -2855.979246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2855.979246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2856.382859 (E_RNA) where: Base-Base interactions energy: -1986.403 where: short stacking energy: -861.232 Base-Backbone interact. energy: -4.009 local terms energy: -865.970109 where: bonds (distance) C4'-P energy: -156.819 bonds (distance) P-C4' energy: -163.043 flat angles C4'-P-C4' energy: -187.072 flat angles P-C4'-P energy: -118.582 tors. eta vs tors. theta energy: -240.454 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: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -2745.468058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.468058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.627251 (E_RNA) where: Base-Base interactions energy: -1878.486 where: short stacking energy: -834.644 Base-Backbone interact. energy: -4.410 local terms energy: -862.731059 where: bonds (distance) C4'-P energy: -170.047 bonds (distance) P-C4' energy: -149.328 flat angles C4'-P-C4' energy: -178.375 flat angles P-C4'-P energy: -130.854 tors. eta vs tors. theta energy: -234.127 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -2656.616584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.616584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.092029 (E_RNA) where: Base-Base interactions energy: -1838.541 where: short stacking energy: -802.491 Base-Backbone interact. energy: -3.406 local terms energy: -815.145153 where: bonds (distance) C4'-P energy: -154.246 bonds (distance) P-C4' energy: -164.983 flat angles C4'-P-C4' energy: -179.742 flat angles P-C4'-P energy: -101.269 tors. eta vs tors. theta energy: -214.905 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: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -2622.689959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.689959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.221352 (E_RNA) where: Base-Base interactions energy: -1838.112 where: short stacking energy: -758.316 Base-Backbone interact. energy: -3.451 local terms energy: -781.658331 where: bonds (distance) C4'-P energy: -136.915 bonds (distance) P-C4' energy: -152.440 flat angles C4'-P-C4' energy: -172.176 flat angles P-C4'-P energy: -106.081 tors. eta vs tors. theta energy: -214.047 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: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -2383.918011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.918011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.100463 (E_RNA) where: Base-Base interactions energy: -1597.833 where: short stacking energy: -714.660 Base-Backbone interact. energy: -2.707 local terms energy: -784.560265 where: bonds (distance) C4'-P energy: -143.361 bonds (distance) P-C4' energy: -170.522 flat angles C4'-P-C4' energy: -162.297 flat angles P-C4'-P energy: -114.885 tors. eta vs tors. theta energy: -193.494 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: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -2149.360496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.360496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.695269 (E_RNA) where: Base-Base interactions energy: -1465.849 where: short stacking energy: -649.373 Base-Backbone interact. energy: 1.697 local terms energy: -685.543551 where: bonds (distance) C4'-P energy: -135.794 bonds (distance) P-C4' energy: -149.851 flat angles C4'-P-C4' energy: -150.157 flat angles P-C4'-P energy: -110.150 tors. eta vs tors. theta energy: -139.591 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: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1945.962533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.962533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.389994 (E_RNA) where: Base-Base interactions energy: -1318.842 where: short stacking energy: -566.973 Base-Backbone interact. energy: -1.466 local terms energy: -626.082125 where: bonds (distance) C4'-P energy: -124.548 bonds (distance) P-C4' energy: -156.690 flat angles C4'-P-C4' energy: -143.581 flat angles P-C4'-P energy: -81.626 tors. eta vs tors. theta energy: -119.638 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: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -1356.837848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.837848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.277119 (E_RNA) where: Base-Base interactions energy: -823.683 where: short stacking energy: -395.370 Base-Backbone interact. energy: 9.257 local terms energy: -543.850716 where: bonds (distance) C4'-P energy: -139.370 bonds (distance) P-C4' energy: -122.736 flat angles C4'-P-C4' energy: -137.654 flat angles P-C4'-P energy: -76.142 tors. eta vs tors. theta energy: -67.949 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: 10, replica: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -1256.108540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.108540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.206022 (E_RNA) where: Base-Base interactions energy: -764.393 where: short stacking energy: -355.615 Base-Backbone interact. energy: 3.697 local terms energy: -496.509914 where: bonds (distance) C4'-P energy: -122.578 bonds (distance) P-C4' energy: -133.705 flat angles C4'-P-C4' energy: -143.710 flat angles P-C4'-P energy: -68.980 tors. eta vs tors. theta energy: -27.537 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: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -3012.725881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3012.725881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3012.793268 (E_RNA) where: Base-Base interactions energy: -2091.142 where: short stacking energy: -895.832 Base-Backbone interact. energy: -3.000 local terms energy: -918.651533 where: bonds (distance) C4'-P energy: -169.246 bonds (distance) P-C4' energy: -175.434 flat angles C4'-P-C4' energy: -190.842 flat angles P-C4'-P energy: -142.123 tors. eta vs tors. theta energy: -241.007 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -2872.754674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2872.754674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2873.713147 (E_RNA) where: Base-Base interactions energy: -1995.956 where: short stacking energy: -866.775 Base-Backbone interact. energy: -3.432 local terms energy: -874.325270 where: bonds (distance) C4'-P energy: -175.212 bonds (distance) P-C4' energy: -157.555 flat angles C4'-P-C4' energy: -169.781 flat angles P-C4'-P energy: -135.120 tors. eta vs tors. theta energy: -236.657 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: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -2738.216334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.216334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.844374 (E_RNA) where: Base-Base interactions energy: -1873.388 where: short stacking energy: -816.000 Base-Backbone interact. energy: -3.429 local terms energy: -862.027178 where: bonds (distance) C4'-P energy: -154.654 bonds (distance) P-C4' energy: -171.222 flat angles C4'-P-C4' energy: -176.114 flat angles P-C4'-P energy: -121.003 tors. eta vs tors. theta energy: -239.034 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: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -2665.816695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.816695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.301188 (E_RNA) where: Base-Base interactions energy: -1853.593 where: short stacking energy: -770.841 Base-Backbone interact. energy: -2.147 local terms energy: -810.561207 where: bonds (distance) C4'-P energy: -137.469 bonds (distance) P-C4' energy: -154.429 flat angles C4'-P-C4' energy: -182.365 flat angles P-C4'-P energy: -119.585 tors. eta vs tors. theta energy: -216.714 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: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -2607.056452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.056452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.763163 (E_RNA) where: Base-Base interactions energy: -1816.639 where: short stacking energy: -799.345 Base-Backbone interact. energy: -0.571 local terms energy: -790.552978 where: bonds (distance) C4'-P energy: -142.069 bonds (distance) P-C4' energy: -154.913 flat angles C4'-P-C4' energy: -163.661 flat angles P-C4'-P energy: -101.847 tors. eta vs tors. theta energy: -228.063 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: 212 Temperature: 1.150000 Total energy: -2418.241416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.241416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.336177 (E_RNA) where: Base-Base interactions energy: -1672.060 where: short stacking energy: -730.355 Base-Backbone interact. energy: -1.648 local terms energy: -744.629018 where: bonds (distance) C4'-P energy: -149.508 bonds (distance) P-C4' energy: -141.896 flat angles C4'-P-C4' energy: -162.320 flat angles P-C4'-P energy: -107.902 tors. eta vs tors. theta energy: -183.003 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: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -2111.640146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.640146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.927062 (E_RNA) where: Base-Base interactions energy: -1446.745 where: short stacking energy: -607.591 Base-Backbone interact. energy: -4.484 local terms energy: -660.697567 where: bonds (distance) C4'-P energy: -150.336 bonds (distance) P-C4' energy: -142.438 flat angles C4'-P-C4' energy: -154.121 flat angles P-C4'-P energy: -86.823 tors. eta vs tors. theta energy: -126.979 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: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -2051.505135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.505135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.155097 (E_RNA) where: Base-Base interactions energy: -1413.676 where: short stacking energy: -622.640 Base-Backbone interact. energy: -0.394 local terms energy: -638.085096 where: bonds (distance) C4'-P energy: -139.573 bonds (distance) P-C4' energy: -131.579 flat angles C4'-P-C4' energy: -142.812 flat angles P-C4'-P energy: -98.377 tors. eta vs tors. theta energy: -125.745 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: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1339.284333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.284333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.022458 (E_RNA) where: Base-Base interactions energy: -788.033 where: short stacking energy: -392.337 Base-Backbone interact. energy: 1.395 local terms energy: -553.384409 where: bonds (distance) C4'-P energy: -139.208 bonds (distance) P-C4' energy: -146.130 flat angles C4'-P-C4' energy: -140.327 flat angles P-C4'-P energy: -85.211 tors. eta vs tors. theta energy: -42.508 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: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1265.586308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.586308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.869027 (E_RNA) where: Base-Base interactions energy: -766.092 where: short stacking energy: -364.912 Base-Backbone interact. energy: 4.439 local terms energy: -504.215692 where: bonds (distance) C4'-P energy: -124.563 bonds (distance) P-C4' energy: -141.479 flat angles C4'-P-C4' energy: -119.133 flat angles P-C4'-P energy: -78.378 tors. eta vs tors. theta energy: -40.662 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: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -3014.788518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3014.788518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3015.066229 (E_RNA) where: Base-Base interactions energy: -2083.292 where: short stacking energy: -893.872 Base-Backbone interact. energy: -1.001 local terms energy: -930.773156 where: bonds (distance) C4'-P energy: -169.661 bonds (distance) P-C4' energy: -178.646 flat angles C4'-P-C4' energy: -196.206 flat angles P-C4'-P energy: -130.934 tors. eta vs tors. theta energy: -255.326 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: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -2876.150649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2876.150649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2877.087276 (E_RNA) where: Base-Base interactions energy: -1984.674 where: short stacking energy: -868.118 Base-Backbone interact. energy: -3.997 local terms energy: -888.415511 where: bonds (distance) C4'-P energy: -164.907 bonds (distance) P-C4' energy: -158.611 flat angles C4'-P-C4' energy: -194.065 flat angles P-C4'-P energy: -121.729 tors. eta vs tors. theta energy: -249.103 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -2726.158907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.158907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.786607 (E_RNA) where: Base-Base interactions energy: -1891.804 where: short stacking energy: -844.546 Base-Backbone interact. energy: -0.746 local terms energy: -834.236240 where: bonds (distance) C4'-P energy: -157.064 bonds (distance) P-C4' energy: -149.498 flat angles C4'-P-C4' energy: -173.188 flat angles P-C4'-P energy: -123.744 tors. eta vs tors. theta energy: -230.743 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: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -2706.668981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2706.668981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.118945 (E_RNA) where: Base-Base interactions energy: -1882.542 where: short stacking energy: -803.753 Base-Backbone interact. energy: -2.974 local terms energy: -821.602858 where: bonds (distance) C4'-P energy: -143.027 bonds (distance) P-C4' energy: -154.265 flat angles C4'-P-C4' energy: -179.724 flat angles P-C4'-P energy: -115.307 tors. eta vs tors. theta energy: -229.281 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: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -2583.653950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.653950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.128476 (E_RNA) where: Base-Base interactions energy: -1799.933 where: short stacking energy: -776.321 Base-Backbone interact. energy: -4.904 local terms energy: -779.291067 where: bonds (distance) C4'-P energy: -147.211 bonds (distance) P-C4' energy: -142.627 flat angles C4'-P-C4' energy: -170.274 flat angles P-C4'-P energy: -105.489 tors. eta vs tors. theta energy: -213.689 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: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -2406.269569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.269569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.977049 (E_RNA) where: Base-Base interactions energy: -1664.702 where: short stacking energy: -713.846 Base-Backbone interact. energy: 0.038 local terms energy: -742.313047 where: bonds (distance) C4'-P energy: -136.532 bonds (distance) P-C4' energy: -153.194 flat angles C4'-P-C4' energy: -159.677 flat angles P-C4'-P energy: -98.314 tors. eta vs tors. theta energy: -194.595 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: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -2074.181682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.181682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.863694 (E_RNA) where: Base-Base interactions energy: -1392.920 where: short stacking energy: -614.520 Base-Backbone interact. energy: -2.140 local terms energy: -679.803492 where: bonds (distance) C4'-P energy: -139.188 bonds (distance) P-C4' energy: -144.905 flat angles C4'-P-C4' energy: -151.286 flat angles P-C4'-P energy: -94.505 tors. eta vs tors. theta energy: -149.920 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: 213 Temperature: 1.250000 Total energy: -2081.436528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.436528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.975802 (E_RNA) where: Base-Base interactions energy: -1414.403 where: short stacking energy: -619.458 Base-Backbone interact. energy: 0.625 local terms energy: -668.197972 where: bonds (distance) C4'-P energy: -139.075 bonds (distance) P-C4' energy: -121.895 flat angles C4'-P-C4' energy: -152.084 flat angles P-C4'-P energy: -107.101 tors. eta vs tors. theta energy: -148.042 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: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -1357.984731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.984731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.051645 (E_RNA) where: Base-Base interactions energy: -822.889 where: short stacking energy: -396.248 Base-Backbone interact. energy: -1.084 local terms energy: -535.079047 where: bonds (distance) C4'-P energy: -109.244 bonds (distance) P-C4' energy: -156.199 flat angles C4'-P-C4' energy: -131.168 flat angles P-C4'-P energy: -77.984 tors. eta vs tors. theta energy: -60.483 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: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1298.404185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.404185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.132379 (E_RNA) where: Base-Base interactions energy: -772.766 where: short stacking energy: -367.870 Base-Backbone interact. energy: -1.858 local terms energy: -524.508428 where: bonds (distance) C4'-P energy: -133.689 bonds (distance) P-C4' energy: -140.885 flat angles C4'-P-C4' energy: -115.630 flat angles P-C4'-P energy: -88.963 tors. eta vs tors. theta energy: -45.342 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: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -3009.335107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3009.335107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3009.926739 (E_RNA) where: Base-Base interactions energy: -2060.599 where: short stacking energy: -892.314 Base-Backbone interact. energy: -7.169 local terms energy: -942.158722 where: bonds (distance) C4'-P energy: -172.709 bonds (distance) P-C4' energy: -173.578 flat angles C4'-P-C4' energy: -201.469 flat angles P-C4'-P energy: -137.476 tors. eta vs tors. theta energy: -256.927 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: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -2874.740686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2874.740686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2875.948856 (E_RNA) where: Base-Base interactions energy: -1979.837 where: short stacking energy: -876.472 Base-Backbone interact. energy: -3.909 local terms energy: -892.202570 where: bonds (distance) C4'-P energy: -167.662 bonds (distance) P-C4' energy: -152.791 flat angles C4'-P-C4' energy: -184.715 flat angles P-C4'-P energy: -140.704 tors. eta vs tors. theta energy: -246.330 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: 3, replica: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -2736.976844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.976844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.446615 (E_RNA) where: Base-Base interactions energy: -1892.100 where: short stacking energy: -842.726 Base-Backbone interact. energy: -4.424 local terms energy: -840.923078 where: bonds (distance) C4'-P energy: -144.289 bonds (distance) P-C4' energy: -162.778 flat angles C4'-P-C4' energy: -180.732 flat angles P-C4'-P energy: -110.211 tors. eta vs tors. theta energy: -242.914 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: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -2659.948925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.948925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.073143 (E_RNA) where: Base-Base interactions energy: -1847.614 where: short stacking energy: -828.261 Base-Backbone interact. energy: -1.855 local terms energy: -810.603470 where: bonds (distance) C4'-P energy: -148.250 bonds (distance) P-C4' energy: -148.908 flat angles C4'-P-C4' energy: -166.858 flat angles P-C4'-P energy: -116.543 tors. eta vs tors. theta energy: -230.045 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: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -2598.207962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.207962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.978370 (E_RNA) where: Base-Base interactions energy: -1785.352 where: short stacking energy: -774.380 Base-Backbone interact. energy: -4.135 local terms energy: -809.491214 where: bonds (distance) C4'-P energy: -139.469 bonds (distance) P-C4' energy: -144.677 flat angles C4'-P-C4' energy: -179.328 flat angles P-C4'-P energy: -123.026 tors. eta vs tors. theta energy: -222.991 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: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -2378.835444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.835444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.289614 (E_RNA) where: Base-Base interactions energy: -1618.452 where: short stacking energy: -674.037 Base-Backbone interact. energy: -1.287 local terms energy: -759.549766 where: bonds (distance) C4'-P energy: -155.201 bonds (distance) P-C4' energy: -158.873 flat angles C4'-P-C4' energy: -174.726 flat angles P-C4'-P energy: -102.625 tors. eta vs tors. theta energy: -168.125 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: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -2107.187340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.187340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.718918 (E_RNA) where: Base-Base interactions energy: -1429.542 where: short stacking energy: -627.135 Base-Backbone interact. energy: 0.769 local terms energy: -678.945875 where: bonds (distance) C4'-P energy: -151.334 bonds (distance) P-C4' energy: -136.896 flat angles C4'-P-C4' energy: -152.143 flat angles P-C4'-P energy: -86.738 tors. eta vs tors. theta energy: -151.835 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: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1960.738868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.738868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.249756 (E_RNA) where: Base-Base interactions energy: -1327.052 where: short stacking energy: -608.639 Base-Backbone interact. energy: -3.212 local terms energy: -630.986344 where: bonds (distance) C4'-P energy: -137.750 bonds (distance) P-C4' energy: -127.703 flat angles C4'-P-C4' energy: -140.998 flat angles P-C4'-P energy: -84.052 tors. eta vs tors. theta energy: -140.484 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: 214 Temperature: 1.300000 Total energy: -1361.865378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.865378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.641578 (E_RNA) where: Base-Base interactions energy: -850.583 where: short stacking energy: -380.211 Base-Backbone interact. energy: -4.054 local terms energy: -508.005455 where: bonds (distance) C4'-P energy: -133.929 bonds (distance) P-C4' energy: -120.344 flat angles C4'-P-C4' energy: -133.029 flat angles P-C4'-P energy: -63.631 tors. eta vs tors. theta energy: -57.073 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: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -1249.940557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.940557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.893878 (E_RNA) where: Base-Base interactions energy: -757.664 where: short stacking energy: -358.616 Base-Backbone interact. energy: -1.283 local terms energy: -491.946327 where: bonds (distance) C4'-P energy: -125.941 bonds (distance) P-C4' energy: -130.310 flat angles C4'-P-C4' energy: -130.149 flat angles P-C4'-P energy: -69.625 tors. eta vs tors. theta energy: -35.921 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: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -3019.468850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3019.468850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3020.024446 (E_RNA) where: Base-Base interactions energy: -2107.111 where: short stacking energy: -915.141 Base-Backbone interact. energy: 2.614 local terms energy: -915.528162 where: bonds (distance) C4'-P energy: -169.304 bonds (distance) P-C4' energy: -168.548 flat angles C4'-P-C4' energy: -193.785 flat angles P-C4'-P energy: -140.273 tors. eta vs tors. theta energy: -243.617 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: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -2824.456394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.456394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2824.845329 (E_RNA) where: Base-Base interactions energy: -1925.193 where: short stacking energy: -838.560 Base-Backbone interact. energy: -7.010 local terms energy: -892.642330 where: bonds (distance) C4'-P energy: -175.310 bonds (distance) P-C4' energy: -169.525 flat angles C4'-P-C4' energy: -179.780 flat angles P-C4'-P energy: -132.048 tors. eta vs tors. theta energy: -235.979 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: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -2753.167013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.167013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.909932 (E_RNA) where: Base-Base interactions energy: -1911.135 where: short stacking energy: -828.254 Base-Backbone interact. energy: 0.685 local terms energy: -843.460450 where: bonds (distance) C4'-P energy: -143.462 bonds (distance) P-C4' energy: -167.182 flat angles C4'-P-C4' energy: -186.672 flat angles P-C4'-P energy: -109.325 tors. eta vs tors. theta energy: -236.820 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: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -2666.365639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.365639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.937611 (E_RNA) where: Base-Base interactions energy: -1857.720 where: short stacking energy: -799.449 Base-Backbone interact. energy: -1.406 local terms energy: -807.811460 where: bonds (distance) C4'-P energy: -145.392 bonds (distance) P-C4' energy: -151.225 flat angles C4'-P-C4' energy: -171.421 flat angles P-C4'-P energy: -135.708 tors. eta vs tors. theta energy: -204.065 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: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -2613.113648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.113648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.971620 (E_RNA) where: Base-Base interactions energy: -1799.625 where: short stacking energy: -782.107 Base-Backbone interact. energy: -0.661 local terms energy: -813.685446 where: bonds (distance) C4'-P energy: -148.180 bonds (distance) P-C4' energy: -153.688 flat angles C4'-P-C4' energy: -168.470 flat angles P-C4'-P energy: -121.231 tors. eta vs tors. theta energy: -222.117 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: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -2449.507831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.507831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.337709 (E_RNA) where: Base-Base interactions energy: -1716.838 where: short stacking energy: -751.998 Base-Backbone interact. energy: -2.969 local terms energy: -730.530547 where: bonds (distance) C4'-P energy: -146.498 bonds (distance) P-C4' energy: -124.682 flat angles C4'-P-C4' energy: -174.172 flat angles P-C4'-P energy: -92.881 tors. eta vs tors. theta energy: -192.298 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: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -2161.119499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.119499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.765237 (E_RNA) where: Base-Base interactions energy: -1468.727 where: short stacking energy: -641.734 Base-Backbone interact. energy: -3.368 local terms energy: -689.669678 where: bonds (distance) C4'-P energy: -140.817 bonds (distance) P-C4' energy: -140.298 flat angles C4'-P-C4' energy: -152.412 flat angles P-C4'-P energy: -98.985 tors. eta vs tors. theta energy: -157.158 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: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1841.969513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.969513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.767174 (E_RNA) where: Base-Base interactions energy: -1238.750 where: short stacking energy: -564.069 Base-Backbone interact. energy: 0.384 local terms energy: -604.401264 where: bonds (distance) C4'-P energy: -119.747 bonds (distance) P-C4' energy: -136.703 flat angles C4'-P-C4' energy: -141.991 flat angles P-C4'-P energy: -83.212 tors. eta vs tors. theta energy: -122.747 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: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1436.998868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.998868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.774860 (E_RNA) where: Base-Base interactions energy: -870.145 where: short stacking energy: -430.477 Base-Backbone interact. energy: -2.065 local terms energy: -565.565599 where: bonds (distance) C4'-P energy: -123.561 bonds (distance) P-C4' energy: -133.903 flat angles C4'-P-C4' energy: -134.600 flat angles P-C4'-P energy: -97.897 tors. eta vs tors. theta energy: -75.605 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: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1323.102085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.102085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.601835 (E_RNA) where: Base-Base interactions energy: -820.394 where: short stacking energy: -390.177 Base-Backbone interact. energy: 0.832 local terms energy: -504.040014 where: bonds (distance) C4'-P energy: -126.649 bonds (distance) P-C4' energy: -124.583 flat angles C4'-P-C4' energy: -143.791 flat angles P-C4'-P energy: -78.754 tors. eta vs tors. theta energy: -30.264 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: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -3028.427129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3028.427129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3028.785251 (E_RNA) where: Base-Base interactions energy: -2125.008 where: short stacking energy: -914.478 Base-Backbone interact. energy: -3.455 local terms energy: -900.322943 where: bonds (distance) C4'-P energy: -167.599 bonds (distance) P-C4' energy: -154.644 flat angles C4'-P-C4' energy: -188.811 flat angles P-C4'-P energy: -134.801 tors. eta vs tors. theta energy: -254.467 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: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -2840.134736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2840.134736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2840.483218 (E_RNA) where: Base-Base interactions energy: -1959.518 where: short stacking energy: -887.267 Base-Backbone interact. energy: -2.508 local terms energy: -878.456655 where: bonds (distance) C4'-P energy: -160.656 bonds (distance) P-C4' energy: -165.247 flat angles C4'-P-C4' energy: -191.335 flat angles P-C4'-P energy: -116.082 tors. eta vs tors. theta energy: -245.137 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: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -2804.149601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.149601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.724349 (E_RNA) where: Base-Base interactions energy: -1931.001 where: short stacking energy: -820.556 Base-Backbone interact. energy: -2.150 local terms energy: -871.573369 where: bonds (distance) C4'-P energy: -152.388 bonds (distance) P-C4' energy: -151.085 flat angles C4'-P-C4' energy: -185.720 flat angles P-C4'-P energy: -139.047 tors. eta vs tors. theta energy: -243.333 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: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -2635.681407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.681407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.239866 (E_RNA) where: Base-Base interactions energy: -1806.612 where: short stacking energy: -776.128 Base-Backbone interact. energy: -0.666 local terms energy: -828.962425 where: bonds (distance) C4'-P energy: -147.656 bonds (distance) P-C4' energy: -169.726 flat angles C4'-P-C4' energy: -169.878 flat angles P-C4'-P energy: -122.267 tors. eta vs tors. theta energy: -219.435 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: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -2603.996859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.996859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.654758 (E_RNA) where: Base-Base interactions energy: -1789.067 where: short stacking energy: -790.463 Base-Backbone interact. energy: -2.262 local terms energy: -813.326255 where: bonds (distance) C4'-P energy: -151.824 bonds (distance) P-C4' energy: -148.717 flat angles C4'-P-C4' energy: -183.730 flat angles P-C4'-P energy: -122.063 tors. eta vs tors. theta energy: -206.992 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: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -2387.784130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.784130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.677374 (E_RNA) where: Base-Base interactions energy: -1649.440 where: short stacking energy: -723.311 Base-Backbone interact. energy: 3.109 local terms energy: -742.346862 where: bonds (distance) C4'-P energy: -153.635 bonds (distance) P-C4' energy: -133.326 flat angles C4'-P-C4' energy: -173.534 flat angles P-C4'-P energy: -102.534 tors. eta vs tors. theta energy: -179.319 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: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -2145.584090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.584090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.033284 (E_RNA) where: Base-Base interactions energy: -1450.466 where: short stacking energy: -642.142 Base-Backbone interact. energy: 1.338 local terms energy: -696.905262 where: bonds (distance) C4'-P energy: -137.212 bonds (distance) P-C4' energy: -145.961 flat angles C4'-P-C4' energy: -145.209 flat angles P-C4'-P energy: -108.641 tors. eta vs tors. theta energy: -159.883 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: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1913.218345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.218345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.876084 (E_RNA) where: Base-Base interactions energy: -1236.808 where: short stacking energy: -568.164 Base-Backbone interact. energy: 1.788 local terms energy: -678.856599 where: bonds (distance) C4'-P energy: -137.955 bonds (distance) P-C4' energy: -152.947 flat angles C4'-P-C4' energy: -157.135 flat angles P-C4'-P energy: -96.290 tors. eta vs tors. theta energy: -134.530 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: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1385.543286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.543286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.135386 (E_RNA) where: Base-Base interactions energy: -826.139 where: short stacking energy: -429.930 Base-Backbone interact. energy: 1.669 local terms energy: -561.665345 where: bonds (distance) C4'-P energy: -136.843 bonds (distance) P-C4' energy: -139.436 flat angles C4'-P-C4' energy: -141.916 flat angles P-C4'-P energy: -82.832 tors. eta vs tors. theta energy: -60.638 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: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1288.764249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.764249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.292039 (E_RNA) where: Base-Base interactions energy: -782.404 where: short stacking energy: -382.247 Base-Backbone interact. energy: 3.392 local terms energy: -510.279407 where: bonds (distance) C4'-P energy: -132.513 bonds (distance) P-C4' energy: -142.311 flat angles C4'-P-C4' energy: -129.033 flat angles P-C4'-P energy: -64.196 tors. eta vs tors. theta energy: -42.226 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: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -3018.840130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3018.840130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3019.034977 (E_RNA) where: Base-Base interactions energy: -2088.814 where: short stacking energy: -903.589 Base-Backbone interact. energy: -0.243 local terms energy: -929.978437 where: bonds (distance) C4'-P energy: -174.672 bonds (distance) P-C4' energy: -176.078 flat angles C4'-P-C4' energy: -196.261 flat angles P-C4'-P energy: -134.520 tors. eta vs tors. theta energy: -248.447 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: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -2829.517160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2829.517160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.875104 (E_RNA) where: Base-Base interactions energy: -1967.793 where: short stacking energy: -886.508 Base-Backbone interact. energy: -3.718 local terms energy: -858.364148 where: bonds (distance) C4'-P energy: -163.059 bonds (distance) P-C4' energy: -156.812 flat angles C4'-P-C4' energy: -181.477 flat angles P-C4'-P energy: -127.683 tors. eta vs tors. theta energy: -229.333 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: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -2799.765302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.765302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.374198 (E_RNA) where: Base-Base interactions energy: -1934.059 where: short stacking energy: -836.135 Base-Backbone interact. energy: -4.501 local terms energy: -861.813971 where: bonds (distance) C4'-P energy: -155.540 bonds (distance) P-C4' energy: -164.636 flat angles C4'-P-C4' energy: -174.938 flat angles P-C4'-P energy: -132.041 tors. eta vs tors. theta energy: -234.660 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: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -2638.634382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.634382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.246417 (E_RNA) where: Base-Base interactions energy: -1837.730 where: short stacking energy: -780.249 Base-Backbone interact. energy: -2.688 local terms energy: -798.828478 where: bonds (distance) C4'-P energy: -149.053 bonds (distance) P-C4' energy: -151.594 flat angles C4'-P-C4' energy: -168.024 flat angles P-C4'-P energy: -112.600 tors. eta vs tors. theta energy: -217.558 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: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -2578.904514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.904514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.337063 (E_RNA) where: Base-Base interactions energy: -1797.806 where: short stacking energy: -745.016 Base-Backbone interact. energy: -3.464 local terms energy: -778.067135 where: bonds (distance) C4'-P energy: -153.249 bonds (distance) P-C4' energy: -136.900 flat angles C4'-P-C4' energy: -179.320 flat angles P-C4'-P energy: -104.545 tors. eta vs tors. theta energy: -204.053 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: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -2328.797477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.797477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.404837 (E_RNA) where: Base-Base interactions energy: -1620.795 where: short stacking energy: -666.096 Base-Backbone interact. energy: -2.260 local terms energy: -706.349427 where: bonds (distance) C4'-P energy: -136.685 bonds (distance) P-C4' energy: -145.627 flat angles C4'-P-C4' energy: -146.693 flat angles P-C4'-P energy: -98.612 tors. eta vs tors. theta energy: -178.732 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: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -2167.971421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.971421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.598861 (E_RNA) where: Base-Base interactions energy: -1458.573 where: short stacking energy: -654.004 Base-Backbone interact. energy: -2.366 local terms energy: -707.659369 where: bonds (distance) C4'-P energy: -124.891 bonds (distance) P-C4' energy: -144.124 flat angles C4'-P-C4' energy: -158.648 flat angles P-C4'-P energy: -108.263 tors. eta vs tors. theta energy: -171.733 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: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1941.054670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.054670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.686425 (E_RNA) where: Base-Base interactions energy: -1295.026 where: short stacking energy: -578.179 Base-Backbone interact. energy: -2.808 local terms energy: -643.851910 where: bonds (distance) C4'-P energy: -122.464 bonds (distance) P-C4' energy: -134.333 flat angles C4'-P-C4' energy: -161.419 flat angles P-C4'-P energy: -87.363 tors. eta vs tors. theta energy: -138.273 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: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -1345.167356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.167356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.162161 (E_RNA) where: Base-Base interactions energy: -803.051 where: short stacking energy: -395.032 Base-Backbone interact. energy: -2.325 local terms energy: -541.785674 where: bonds (distance) C4'-P energy: -140.632 bonds (distance) P-C4' energy: -145.762 flat angles C4'-P-C4' energy: -122.842 flat angles P-C4'-P energy: -74.387 tors. eta vs tors. theta energy: -58.163 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1299.803199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.803199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.185548 (E_RNA) where: Base-Base interactions energy: -805.420 where: short stacking energy: -385.558 Base-Backbone interact. energy: -1.209 local terms energy: -494.556351 where: bonds (distance) C4'-P energy: -119.932 bonds (distance) P-C4' energy: -139.713 flat angles C4'-P-C4' energy: -118.025 flat angles P-C4'-P energy: -76.415 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -3007.361441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3007.361441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3007.609887 (E_RNA) where: Base-Base interactions energy: -2095.013 where: short stacking energy: -887.096 Base-Backbone interact. energy: 2.167 local terms energy: -914.763992 where: bonds (distance) C4'-P energy: -164.698 bonds (distance) P-C4' energy: -163.430 flat angles C4'-P-C4' energy: -199.632 flat angles P-C4'-P energy: -135.846 tors. eta vs tors. theta energy: -251.158 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: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -2868.531096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2868.531096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2868.853364 (E_RNA) where: Base-Base interactions energy: -1975.987 where: short stacking energy: -908.177 Base-Backbone interact. energy: -5.012 local terms energy: -887.854759 where: bonds (distance) C4'-P energy: -174.140 bonds (distance) P-C4' energy: -150.605 flat angles C4'-P-C4' energy: -188.107 flat angles P-C4'-P energy: -122.680 tors. eta vs tors. theta energy: -252.323 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: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -2772.569657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.569657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.460218 (E_RNA) where: Base-Base interactions energy: -1917.630 where: short stacking energy: -828.798 Base-Backbone interact. energy: -4.137 local terms energy: -851.692993 where: bonds (distance) C4'-P energy: -168.231 bonds (distance) P-C4' energy: -170.405 flat angles C4'-P-C4' energy: -178.490 flat angles P-C4'-P energy: -107.901 tors. eta vs tors. theta energy: -226.667 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: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -2625.269749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.269749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.046048 (E_RNA) where: Base-Base interactions energy: -1838.176 where: short stacking energy: -813.476 Base-Backbone interact. energy: 1.918 local terms energy: -789.788646 where: bonds (distance) C4'-P energy: -157.931 bonds (distance) P-C4' energy: -135.723 flat angles C4'-P-C4' energy: -164.382 flat angles P-C4'-P energy: -116.094 tors. eta vs tors. theta energy: -215.658 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: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -2601.806510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.806510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.998058 (E_RNA) where: Base-Base interactions energy: -1825.252 where: short stacking energy: -761.494 Base-Backbone interact. energy: -0.356 local terms energy: -776.389925 where: bonds (distance) C4'-P energy: -146.355 bonds (distance) P-C4' energy: -153.811 flat angles C4'-P-C4' energy: -176.988 flat angles P-C4'-P energy: -97.455 tors. eta vs tors. theta energy: -201.782 Dist. restrs. and SS energy: 0.192 (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: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -2350.959897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.959897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.530317 (E_RNA) where: Base-Base interactions energy: -1618.531 where: short stacking energy: -721.921 Base-Backbone interact. energy: 0.197 local terms energy: -733.196010 where: bonds (distance) C4'-P energy: -119.098 bonds (distance) P-C4' energy: -137.460 flat angles C4'-P-C4' energy: -173.773 flat angles P-C4'-P energy: -121.204 tors. eta vs tors. theta energy: -181.661 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: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -2180.187116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.187116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.194701 (E_RNA) where: Base-Base interactions energy: -1495.613 where: short stacking energy: -633.946 Base-Backbone interact. energy: -2.238 local terms energy: -683.344146 where: bonds (distance) C4'-P energy: -144.588 bonds (distance) P-C4' energy: -139.452 flat angles C4'-P-C4' energy: -143.925 flat angles P-C4'-P energy: -91.065 tors. eta vs tors. theta energy: -164.314 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: 218 Temperature: 1.250000 Total energy: -1988.895329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.895329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.342904 (E_RNA) where: Base-Base interactions energy: -1331.879 where: short stacking energy: -602.248 Base-Backbone interact. energy: 0.340 local terms energy: -657.803702 where: bonds (distance) C4'-P energy: -144.475 bonds (distance) P-C4' energy: -132.648 flat angles C4'-P-C4' energy: -138.789 flat angles P-C4'-P energy: -97.727 tors. eta vs tors. theta energy: -144.164 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: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1318.859525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.859525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.098205 (E_RNA) where: Base-Base interactions energy: -800.384 where: short stacking energy: -407.703 Base-Backbone interact. energy: 3.301 local terms energy: -523.014926 where: bonds (distance) C4'-P energy: -129.742 bonds (distance) P-C4' energy: -144.187 flat angles C4'-P-C4' energy: -114.802 flat angles P-C4'-P energy: -83.807 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -1252.151895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.151895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.945105 (E_RNA) where: Base-Base interactions energy: -737.830 where: short stacking energy: -360.576 Base-Backbone interact. energy: -4.579 local terms energy: -510.536162 where: bonds (distance) C4'-P energy: -127.772 bonds (distance) P-C4' energy: -141.748 flat angles C4'-P-C4' energy: -125.044 flat angles P-C4'-P energy: -65.387 tors. eta vs tors. theta energy: -50.585 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: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -3033.561461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3033.561461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3034.283298 (E_RNA) where: Base-Base interactions energy: -2122.900 where: short stacking energy: -926.719 Base-Backbone interact. energy: -3.271 local terms energy: -908.112680 where: bonds (distance) C4'-P energy: -160.481 bonds (distance) P-C4' energy: -164.714 flat angles C4'-P-C4' energy: -189.097 flat angles P-C4'-P energy: -127.957 tors. eta vs tors. theta energy: -265.863 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: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -2824.567528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.567528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2825.054446 (E_RNA) where: Base-Base interactions energy: -1944.390 where: short stacking energy: -849.836 Base-Backbone interact. energy: -3.226 local terms energy: -877.437720 where: bonds (distance) C4'-P energy: -152.607 bonds (distance) P-C4' energy: -161.132 flat angles C4'-P-C4' energy: -193.064 flat angles P-C4'-P energy: -128.937 tors. eta vs tors. theta energy: -241.698 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: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -2752.719452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.719452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.181294 (E_RNA) where: Base-Base interactions energy: -1904.204 where: short stacking energy: -820.627 Base-Backbone interact. energy: -3.622 local terms energy: -845.355256 where: bonds (distance) C4'-P energy: -168.867 bonds (distance) P-C4' energy: -156.432 flat angles C4'-P-C4' energy: -161.177 flat angles P-C4'-P energy: -124.893 tors. eta vs tors. theta energy: -233.987 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: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -2645.552800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.552800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.187365 (E_RNA) where: Base-Base interactions energy: -1846.448 where: short stacking energy: -799.729 Base-Backbone interact. energy: -4.054 local terms energy: -795.684696 where: bonds (distance) C4'-P energy: -123.578 bonds (distance) P-C4' energy: -137.818 flat angles C4'-P-C4' energy: -185.744 flat angles P-C4'-P energy: -122.447 tors. eta vs tors. theta energy: -226.098 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: 219 Temperature: 1.100000 Total energy: -2602.484319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.484319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.200531 (E_RNA) where: Base-Base interactions energy: -1809.839 where: short stacking energy: -751.748 Base-Backbone interact. energy: 0.328 local terms energy: -793.689984 where: bonds (distance) C4'-P energy: -140.496 bonds (distance) P-C4' energy: -159.697 flat angles C4'-P-C4' energy: -170.393 flat angles P-C4'-P energy: -110.823 tors. eta vs tors. theta energy: -212.281 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: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -2360.843534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.843534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.021034 (E_RNA) where: Base-Base interactions energy: -1647.902 where: short stacking energy: -678.034 Base-Backbone interact. energy: 1.372 local terms energy: -714.491233 where: bonds (distance) C4'-P energy: -125.309 bonds (distance) P-C4' energy: -149.756 flat angles C4'-P-C4' energy: -170.229 flat angles P-C4'-P energy: -102.169 tors. eta vs tors. theta energy: -167.029 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: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -2191.701745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.701745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.231212 (E_RNA) where: Base-Base interactions energy: -1502.996 where: short stacking energy: -654.047 Base-Backbone interact. energy: -3.739 local terms energy: -685.496251 where: bonds (distance) C4'-P energy: -139.343 bonds (distance) P-C4' energy: -135.809 flat angles C4'-P-C4' energy: -148.248 flat angles P-C4'-P energy: -100.604 tors. eta vs tors. theta energy: -161.491 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: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1933.236966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.236966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.649017 (E_RNA) where: Base-Base interactions energy: -1284.121 where: short stacking energy: -581.480 Base-Backbone interact. energy: -1.566 local terms energy: -647.961185 where: bonds (distance) C4'-P energy: -134.721 bonds (distance) P-C4' energy: -112.816 flat angles C4'-P-C4' energy: -168.690 flat angles P-C4'-P energy: -92.736 tors. eta vs tors. theta energy: -138.998 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: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1333.720916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.720916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.288084 (E_RNA) where: Base-Base interactions energy: -840.156 where: short stacking energy: -423.822 Base-Backbone interact. energy: -1.822 local terms energy: -492.309674 where: bonds (distance) C4'-P energy: -123.581 bonds (distance) P-C4' energy: -133.701 flat angles C4'-P-C4' energy: -107.467 flat angles P-C4'-P energy: -74.137 tors. eta vs tors. theta energy: -53.424 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: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -1248.476963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.476963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.132320 (E_RNA) where: Base-Base interactions energy: -749.240 where: short stacking energy: -361.441 Base-Backbone interact. energy: -2.374 local terms energy: -497.518190 where: bonds (distance) C4'-P energy: -128.619 bonds (distance) P-C4' energy: -117.892 flat angles C4'-P-C4' energy: -136.635 flat angles P-C4'-P energy: -79.405 tors. eta vs tors. theta energy: -34.966 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: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -3026.215694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3026.215694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3026.643060 (E_RNA) where: Base-Base interactions energy: -2119.561 where: short stacking energy: -920.110 Base-Backbone interact. energy: -1.579 local terms energy: -905.502923 where: bonds (distance) C4'-P energy: -150.916 bonds (distance) P-C4' energy: -174.463 flat angles C4'-P-C4' energy: -189.656 flat angles P-C4'-P energy: -125.170 tors. eta vs tors. theta energy: -265.299 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: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -2846.145660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2846.145660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2851.520897 (E_RNA) where: Base-Base interactions energy: -1980.975 where: short stacking energy: -858.514 Base-Backbone interact. energy: 2.633 local terms energy: -873.178714 where: bonds (distance) C4'-P energy: -148.688 bonds (distance) P-C4' energy: -172.096 flat angles C4'-P-C4' energy: -190.104 flat angles P-C4'-P energy: -129.944 tors. eta vs tors. theta energy: -232.346 Dist. restrs. and SS energy: 5.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -2755.609989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.609989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.894376 (E_RNA) where: Base-Base interactions energy: -1875.411 where: short stacking energy: -832.628 Base-Backbone interact. energy: 0.285 local terms energy: -880.768866 where: bonds (distance) C4'-P energy: -168.657 bonds (distance) P-C4' energy: -161.650 flat angles C4'-P-C4' energy: -189.441 flat angles P-C4'-P energy: -122.070 tors. eta vs tors. theta energy: -238.950 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: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -2678.534932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.534932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.436301 (E_RNA) where: Base-Base interactions energy: -1850.607 where: short stacking energy: -773.592 Base-Backbone interact. energy: -1.449 local terms energy: -827.380081 where: bonds (distance) C4'-P energy: -137.260 bonds (distance) P-C4' energy: -178.577 flat angles C4'-P-C4' energy: -174.421 flat angles P-C4'-P energy: -116.923 tors. eta vs tors. theta energy: -220.200 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: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -2593.312541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.312541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.763261 (E_RNA) where: Base-Base interactions energy: -1825.019 where: short stacking energy: -809.231 Base-Backbone interact. energy: 0.293 local terms energy: -769.036582 where: bonds (distance) C4'-P energy: -150.908 bonds (distance) P-C4' energy: -138.352 flat angles C4'-P-C4' energy: -167.896 flat angles P-C4'-P energy: -88.802 tors. eta vs tors. theta energy: -223.078 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: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -2312.124212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.124212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.903412 (E_RNA) where: Base-Base interactions energy: -1581.405 where: short stacking energy: -671.193 Base-Backbone interact. energy: -1.383 local terms energy: -730.115825 where: bonds (distance) C4'-P energy: -149.457 bonds (distance) P-C4' energy: -139.631 flat angles C4'-P-C4' energy: -165.879 flat angles P-C4'-P energy: -111.030 tors. eta vs tors. theta energy: -164.119 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: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -2172.298302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.298302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.127840 (E_RNA) where: Base-Base interactions energy: -1481.120 where: short stacking energy: -644.187 Base-Backbone interact. energy: -5.659 local terms energy: -686.348305 where: bonds (distance) C4'-P energy: -128.724 bonds (distance) P-C4' energy: -148.381 flat angles C4'-P-C4' energy: -146.112 flat angles P-C4'-P energy: -104.298 tors. eta vs tors. theta energy: -158.833 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: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -2042.500316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.500316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.211160 (E_RNA) where: Base-Base interactions energy: -1357.035 where: short stacking energy: -603.088 Base-Backbone interact. energy: 0.985 local terms energy: -687.161669 where: bonds (distance) C4'-P energy: -164.448 bonds (distance) P-C4' energy: -141.245 flat angles C4'-P-C4' energy: -135.151 flat angles P-C4'-P energy: -84.296 tors. eta vs tors. theta energy: -162.021 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: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -1337.014322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.014322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.011805 (E_RNA) where: Base-Base interactions energy: -775.980 where: short stacking energy: -413.803 Base-Backbone interact. energy: 3.725 local terms energy: -565.756176 where: bonds (distance) C4'-P energy: -129.274 bonds (distance) P-C4' energy: -144.755 flat angles C4'-P-C4' energy: -117.003 flat angles P-C4'-P energy: -98.385 tors. eta vs tors. theta energy: -76.338 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: 10, replica: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1327.711030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.711030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.816113 (E_RNA) where: Base-Base interactions energy: -831.803 where: short stacking energy: -394.843 Base-Backbone interact. energy: 2.786 local terms energy: -498.798365 where: bonds (distance) C4'-P energy: -127.400 bonds (distance) P-C4' energy: -124.318 flat angles C4'-P-C4' energy: -117.622 flat angles P-C4'-P energy: -74.770 tors. eta vs tors. theta energy: -54.688 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -3022.680428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3022.680428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3023.169497 (E_RNA) where: Base-Base interactions energy: -2113.440 where: short stacking energy: -906.272 Base-Backbone interact. energy: -0.546 local terms energy: -909.183628 where: bonds (distance) C4'-P energy: -175.745 bonds (distance) P-C4' energy: -155.355 flat angles C4'-P-C4' energy: -190.962 flat angles P-C4'-P energy: -131.620 tors. eta vs tors. theta energy: -255.502 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: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -2814.643151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2814.643151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2815.752490 (E_RNA) where: Base-Base interactions energy: -1940.651 where: short stacking energy: -840.540 Base-Backbone interact. energy: -1.112 local terms energy: -873.989537 where: bonds (distance) C4'-P energy: -151.281 bonds (distance) P-C4' energy: -169.333 flat angles C4'-P-C4' energy: -191.818 flat angles P-C4'-P energy: -127.084 tors. eta vs tors. theta energy: -234.474 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -2735.262522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.262522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.006416 (E_RNA) where: Base-Base interactions energy: -1885.265 where: short stacking energy: -822.324 Base-Backbone interact. energy: -4.268 local terms energy: -846.473274 where: bonds (distance) C4'-P energy: -147.782 bonds (distance) P-C4' energy: -161.942 flat angles C4'-P-C4' energy: -181.712 flat angles P-C4'-P energy: -119.886 tors. eta vs tors. theta energy: -235.151 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: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -2701.724335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.724335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.035718 (E_RNA) where: Base-Base interactions energy: -1858.408 where: short stacking energy: -800.907 Base-Backbone interact. energy: -1.847 local terms energy: -841.780745 where: bonds (distance) C4'-P energy: -141.262 bonds (distance) P-C4' energy: -150.612 flat angles C4'-P-C4' energy: -180.547 flat angles P-C4'-P energy: -133.115 tors. eta vs tors. theta energy: -236.245 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: 221 Temperature: 1.100000 Total energy: -2528.932889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.932889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.939667 (E_RNA) where: Base-Base interactions energy: -1714.569 where: short stacking energy: -748.042 Base-Backbone interact. energy: -0.712 local terms energy: -814.658413 where: bonds (distance) C4'-P energy: -141.472 bonds (distance) P-C4' energy: -160.095 flat angles C4'-P-C4' energy: -180.884 flat angles P-C4'-P energy: -112.124 tors. eta vs tors. theta energy: -220.084 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: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -2347.424465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.424465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.033456 (E_RNA) where: Base-Base interactions energy: -1619.932 where: short stacking energy: -683.681 Base-Backbone interact. energy: -2.229 local terms energy: -725.871917 where: bonds (distance) C4'-P energy: -139.465 bonds (distance) P-C4' energy: -132.560 flat angles C4'-P-C4' energy: -161.835 flat angles P-C4'-P energy: -110.145 tors. eta vs tors. theta energy: -181.867 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: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -2220.644330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.644330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.065502 (E_RNA) where: Base-Base interactions energy: -1535.582 where: short stacking energy: -668.038 Base-Backbone interact. energy: 0.232 local terms energy: -685.715542 where: bonds (distance) C4'-P energy: -135.291 bonds (distance) P-C4' energy: -151.247 flat angles C4'-P-C4' energy: -144.094 flat angles P-C4'-P energy: -98.565 tors. eta vs tors. theta energy: -156.519 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: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -2060.340931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.340931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.221799 (E_RNA) where: Base-Base interactions energy: -1373.814 where: short stacking energy: -605.944 Base-Backbone interact. energy: -2.518 local terms energy: -684.889768 where: bonds (distance) C4'-P energy: -132.435 bonds (distance) P-C4' energy: -138.977 flat angles C4'-P-C4' energy: -153.653 flat angles P-C4'-P energy: -99.579 tors. eta vs tors. theta energy: -160.245 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: 9, replica: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1245.477956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.477956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.299987 (E_RNA) where: Base-Base interactions energy: -732.329 where: short stacking energy: -392.921 Base-Backbone interact. energy: -0.271 local terms energy: -513.699976 where: bonds (distance) C4'-P energy: -135.965 bonds (distance) P-C4' energy: -135.668 flat angles C4'-P-C4' energy: -126.416 flat angles P-C4'-P energy: -67.319 tors. eta vs tors. theta energy: -48.332 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: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1347.072480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.072480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.761352 (E_RNA) where: Base-Base interactions energy: -857.396 where: short stacking energy: -409.142 Base-Backbone interact. energy: 1.314 local terms energy: -491.679324 where: bonds (distance) C4'-P energy: -129.792 bonds (distance) P-C4' energy: -138.835 flat angles C4'-P-C4' energy: -95.037 flat angles P-C4'-P energy: -72.187 tors. eta vs tors. theta energy: -55.828 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: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -2992.681465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2992.681465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2992.798571 (E_RNA) where: Base-Base interactions energy: -2080.584 where: short stacking energy: -892.099 Base-Backbone interact. energy: -0.670 local terms energy: -911.544535 where: bonds (distance) C4'-P energy: -154.781 bonds (distance) P-C4' energy: -174.168 flat angles C4'-P-C4' energy: -195.635 flat angles P-C4'-P energy: -146.401 tors. eta vs tors. theta energy: -240.559 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -2847.921780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2847.921780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2848.694823 (E_RNA) where: Base-Base interactions energy: -1975.965 where: short stacking energy: -849.129 Base-Backbone interact. energy: -5.975 local terms energy: -866.755244 where: bonds (distance) C4'-P energy: -154.966 bonds (distance) P-C4' energy: -158.915 flat angles C4'-P-C4' energy: -194.622 flat angles P-C4'-P energy: -129.839 tors. eta vs tors. theta energy: -228.414 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: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -2751.140296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.140296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.636234 (E_RNA) where: Base-Base interactions energy: -1888.265 where: short stacking energy: -827.159 Base-Backbone interact. energy: -4.613 local terms energy: -859.757389 where: bonds (distance) C4'-P energy: -151.884 bonds (distance) P-C4' energy: -159.269 flat angles C4'-P-C4' energy: -177.464 flat angles P-C4'-P energy: -128.548 tors. eta vs tors. theta energy: -242.593 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -2654.278819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.278819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.638389 (E_RNA) where: Base-Base interactions energy: -1839.379 where: short stacking energy: -810.895 Base-Backbone interact. energy: -4.741 local terms energy: -810.518181 where: bonds (distance) C4'-P energy: -129.640 bonds (distance) P-C4' energy: -160.861 flat angles C4'-P-C4' energy: -181.590 flat angles P-C4'-P energy: -119.895 tors. eta vs tors. theta energy: -218.532 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: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -2522.399721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.399721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.665357 (E_RNA) where: Base-Base interactions energy: -1745.080 where: short stacking energy: -753.095 Base-Backbone interact. energy: -2.071 local terms energy: -775.514449 where: bonds (distance) C4'-P energy: -144.407 bonds (distance) P-C4' energy: -146.739 flat angles C4'-P-C4' energy: -173.641 flat angles P-C4'-P energy: -112.919 tors. eta vs tors. theta energy: -197.808 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: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -2325.664046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.664046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.932515 (E_RNA) where: Base-Base interactions energy: -1594.282 where: short stacking energy: -670.648 Base-Backbone interact. energy: -1.745 local terms energy: -729.905381 where: bonds (distance) C4'-P energy: -135.437 bonds (distance) P-C4' energy: -142.233 flat angles C4'-P-C4' energy: -166.945 flat angles P-C4'-P energy: -109.399 tors. eta vs tors. theta energy: -175.892 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: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -2216.866102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.866102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.484766 (E_RNA) where: Base-Base interactions energy: -1524.763 where: short stacking energy: -628.883 Base-Backbone interact. energy: -2.917 local terms energy: -689.804907 where: bonds (distance) C4'-P energy: -147.127 bonds (distance) P-C4' energy: -126.566 flat angles C4'-P-C4' energy: -157.415 flat angles P-C4'-P energy: -104.946 tors. eta vs tors. theta energy: -153.751 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: 8, replica: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1979.532395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.532395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.376694 (E_RNA) where: Base-Base interactions energy: -1323.617 where: short stacking energy: -589.310 Base-Backbone interact. energy: -2.267 local terms energy: -654.492115 where: bonds (distance) C4'-P energy: -135.027 bonds (distance) P-C4' energy: -145.448 flat angles C4'-P-C4' energy: -138.366 flat angles P-C4'-P energy: -92.120 tors. eta vs tors. theta energy: -143.530 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: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -1338.810499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.810499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.223513 (E_RNA) where: Base-Base interactions energy: -797.748 where: short stacking energy: -397.943 Base-Backbone interact. energy: -1.822 local terms energy: -539.653111 where: bonds (distance) C4'-P energy: -117.432 bonds (distance) P-C4' energy: -145.017 flat angles C4'-P-C4' energy: -125.626 flat angles P-C4'-P energy: -90.939 tors. eta vs tors. theta energy: -60.639 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: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -1197.698102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.698102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.580798 (E_RNA) where: Base-Base interactions energy: -719.748 where: short stacking energy: -357.637 Base-Backbone interact. energy: 0.739 local terms energy: -479.572170 where: bonds (distance) C4'-P energy: -125.177 bonds (distance) P-C4' energy: -141.897 flat angles C4'-P-C4' energy: -96.186 flat angles P-C4'-P energy: -70.308 tors. eta vs tors. theta energy: -46.005 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: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -2994.311987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2994.311987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2994.996212 (E_RNA) where: Base-Base interactions energy: -2087.327 where: short stacking energy: -927.845 Base-Backbone interact. energy: -3.836 local terms energy: -903.833207 where: bonds (distance) C4'-P energy: -146.844 bonds (distance) P-C4' energy: -163.541 flat angles C4'-P-C4' energy: -197.481 flat angles P-C4'-P energy: -139.691 tors. eta vs tors. theta energy: -256.277 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: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -2882.523458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2882.523458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2882.813508 (E_RNA) where: Base-Base interactions energy: -2003.782 where: short stacking energy: -861.943 Base-Backbone interact. energy: -3.069 local terms energy: -875.962369 where: bonds (distance) C4'-P energy: -171.354 bonds (distance) P-C4' energy: -168.594 flat angles C4'-P-C4' energy: -174.459 flat angles P-C4'-P energy: -114.699 tors. eta vs tors. theta energy: -246.856 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: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -2739.298871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.298871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.845046 (E_RNA) where: Base-Base interactions energy: -1880.068 where: short stacking energy: -846.786 Base-Backbone interact. energy: -1.641 local terms energy: -859.136495 where: bonds (distance) C4'-P energy: -141.830 bonds (distance) P-C4' energy: -169.975 flat angles C4'-P-C4' energy: -187.357 flat angles P-C4'-P energy: -107.724 tors. eta vs tors. theta energy: -252.250 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -2698.502345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.502345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.183941 (E_RNA) where: Base-Base interactions energy: -1842.604 where: short stacking energy: -818.877 Base-Backbone interact. energy: -4.369 local terms energy: -852.210636 where: bonds (distance) C4'-P energy: -151.398 bonds (distance) P-C4' energy: -176.437 flat angles C4'-P-C4' energy: -186.579 flat angles P-C4'-P energy: -113.677 tors. eta vs tors. theta energy: -224.119 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: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -2565.322550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.322550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.108096 (E_RNA) where: Base-Base interactions energy: -1769.562 where: short stacking energy: -783.816 Base-Backbone interact. energy: -3.139 local terms energy: -793.406730 where: bonds (distance) C4'-P energy: -134.630 bonds (distance) P-C4' energy: -153.806 flat angles C4'-P-C4' energy: -177.414 flat angles P-C4'-P energy: -108.289 tors. eta vs tors. theta energy: -219.268 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: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -2392.912531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.912531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.303236 (E_RNA) where: Base-Base interactions energy: -1652.493 where: short stacking energy: -741.003 Base-Backbone interact. energy: -5.057 local terms energy: -735.752777 where: bonds (distance) C4'-P energy: -134.191 bonds (distance) P-C4' energy: -156.003 flat angles C4'-P-C4' energy: -167.243 flat angles P-C4'-P energy: -94.464 tors. eta vs tors. theta energy: -183.852 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: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -2172.996179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.996179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.844533 (E_RNA) where: Base-Base interactions energy: -1501.497 where: short stacking energy: -641.524 Base-Backbone interact. energy: 2.809 local terms energy: -675.157323 where: bonds (distance) C4'-P energy: -134.419 bonds (distance) P-C4' energy: -132.623 flat angles C4'-P-C4' energy: -151.193 flat angles P-C4'-P energy: -100.475 tors. eta vs tors. theta energy: -156.448 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: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1998.158008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.158008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.655178 (E_RNA) where: Base-Base interactions energy: -1340.951 where: short stacking energy: -624.697 Base-Backbone interact. energy: 0.002 local terms energy: -657.706242 where: bonds (distance) C4'-P energy: -140.256 bonds (distance) P-C4' energy: -142.353 flat angles C4'-P-C4' energy: -156.930 flat angles P-C4'-P energy: -78.142 tors. eta vs tors. theta energy: -140.025 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: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -1284.670641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.670641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.390123 (E_RNA) where: Base-Base interactions energy: -771.589 where: short stacking energy: -367.834 Base-Backbone interact. energy: -5.139 local terms energy: -509.662025 where: bonds (distance) C4'-P energy: -116.737 bonds (distance) P-C4' energy: -140.049 flat angles C4'-P-C4' energy: -120.355 flat angles P-C4'-P energy: -96.746 tors. eta vs tors. theta energy: -35.775 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1205.034289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.034289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.053894 (E_RNA) where: Base-Base interactions energy: -729.634 where: short stacking energy: -377.019 Base-Backbone interact. energy: 0.150 local terms energy: -476.569745 where: bonds (distance) C4'-P energy: -118.861 bonds (distance) P-C4' energy: -110.979 flat angles C4'-P-C4' energy: -110.878 flat angles P-C4'-P energy: -78.864 tors. eta vs tors. theta energy: -56.989 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: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -2972.146741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2972.146741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2972.504790 (E_RNA) where: Base-Base interactions energy: -2068.398 where: short stacking energy: -881.860 Base-Backbone interact. energy: -2.687 local terms energy: -901.419524 where: bonds (distance) C4'-P energy: -163.204 bonds (distance) P-C4' energy: -161.634 flat angles C4'-P-C4' energy: -191.773 flat angles P-C4'-P energy: -133.119 tors. eta vs tors. theta energy: -251.690 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: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -2889.361109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2889.361109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.870888 (E_RNA) where: Base-Base interactions energy: -2003.875 where: short stacking energy: -860.737 Base-Backbone interact. energy: -2.396 local terms energy: -883.599402 where: bonds (distance) C4'-P energy: -163.643 bonds (distance) P-C4' energy: -163.480 flat angles C4'-P-C4' energy: -185.355 flat angles P-C4'-P energy: -116.194 tors. eta vs tors. theta energy: -254.928 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: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -2735.007227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.007227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.897383 (E_RNA) where: Base-Base interactions energy: -1890.843 where: short stacking energy: -830.839 Base-Backbone interact. energy: -2.064 local terms energy: -842.990678 where: bonds (distance) C4'-P energy: -159.417 bonds (distance) P-C4' energy: -150.659 flat angles C4'-P-C4' energy: -186.021 flat angles P-C4'-P energy: -121.492 tors. eta vs tors. theta energy: -225.402 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: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -2668.870263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.870263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.481075 (E_RNA) where: Base-Base interactions energy: -1874.169 where: short stacking energy: -835.361 Base-Backbone interact. energy: -0.088 local terms energy: -795.223899 where: bonds (distance) C4'-P energy: -133.233 bonds (distance) P-C4' energy: -152.821 flat angles C4'-P-C4' energy: -182.236 flat angles P-C4'-P energy: -101.982 tors. eta vs tors. theta energy: -224.951 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: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -2631.764130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2631.764130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.273399 (E_RNA) where: Base-Base interactions energy: -1849.591 where: short stacking energy: -800.207 Base-Backbone interact. energy: 5.469 local terms energy: -788.152173 where: bonds (distance) C4'-P energy: -157.717 bonds (distance) P-C4' energy: -146.276 flat angles C4'-P-C4' energy: -166.639 flat angles P-C4'-P energy: -105.957 tors. eta vs tors. theta energy: -211.564 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: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -2294.543144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.543144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.886953 (E_RNA) where: Base-Base interactions energy: -1553.328 where: short stacking energy: -652.773 Base-Backbone interact. energy: -1.253 local terms energy: -740.305505 where: bonds (distance) C4'-P energy: -148.458 bonds (distance) P-C4' energy: -161.143 flat angles C4'-P-C4' energy: -163.496 flat angles P-C4'-P energy: -95.970 tors. eta vs tors. theta energy: -171.239 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: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -2230.359764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.359764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.024305 (E_RNA) where: Base-Base interactions energy: -1535.782 where: short stacking energy: -673.287 Base-Backbone interact. energy: -1.639 local terms energy: -693.603552 where: bonds (distance) C4'-P energy: -133.671 bonds (distance) P-C4' energy: -140.027 flat angles C4'-P-C4' energy: -157.101 flat angles P-C4'-P energy: -103.668 tors. eta vs tors. theta energy: -159.137 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: 224 Temperature: 1.250000 Total energy: -1949.964043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.964043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.270670 (E_RNA) where: Base-Base interactions energy: -1272.549 where: short stacking energy: -576.367 Base-Backbone interact. energy: -1.048 local terms energy: -676.673931 where: bonds (distance) C4'-P energy: -128.342 bonds (distance) P-C4' energy: -174.142 flat angles C4'-P-C4' energy: -137.455 flat angles P-C4'-P energy: -89.847 tors. eta vs tors. theta energy: -146.888 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: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -1329.727712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.727712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.341265 (E_RNA) where: Base-Base interactions energy: -817.939 where: short stacking energy: -392.736 Base-Backbone interact. energy: 4.343 local terms energy: -516.745033 where: bonds (distance) C4'-P energy: -101.246 bonds (distance) P-C4' energy: -146.702 flat angles C4'-P-C4' energy: -144.567 flat angles P-C4'-P energy: -70.624 tors. eta vs tors. theta energy: -53.607 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: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1213.277807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.277807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.330319 (E_RNA) where: Base-Base interactions energy: -711.440 where: short stacking energy: -349.059 Base-Backbone interact. energy: -1.774 local terms energy: -501.116582 where: bonds (distance) C4'-P energy: -135.784 bonds (distance) P-C4' energy: -124.905 flat angles C4'-P-C4' energy: -130.817 flat angles P-C4'-P energy: -72.542 tors. eta vs tors. theta energy: -37.069 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: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -2979.667822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2979.667822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2980.114563 (E_RNA) where: Base-Base interactions energy: -2064.602 where: short stacking energy: -860.085 Base-Backbone interact. energy: -5.124 local terms energy: -910.389063 where: bonds (distance) C4'-P energy: -166.494 bonds (distance) P-C4' energy: -185.668 flat angles C4'-P-C4' energy: -188.656 flat angles P-C4'-P energy: -132.198 tors. eta vs tors. theta energy: -237.373 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: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -2854.409436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2854.409436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.860365 (E_RNA) where: Base-Base interactions energy: -1984.699 where: short stacking energy: -854.513 Base-Backbone interact. energy: -3.742 local terms energy: -866.418980 where: bonds (distance) C4'-P energy: -154.786 bonds (distance) P-C4' energy: -161.267 flat angles C4'-P-C4' energy: -183.783 flat angles P-C4'-P energy: -127.748 tors. eta vs tors. theta energy: -238.835 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: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -2716.323832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.323832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.588712 (E_RNA) where: Base-Base interactions energy: -1853.473 where: short stacking energy: -833.310 Base-Backbone interact. energy: -7.292 local terms energy: -856.824290 where: bonds (distance) C4'-P energy: -148.797 bonds (distance) P-C4' energy: -176.031 flat angles C4'-P-C4' energy: -182.985 flat angles P-C4'-P energy: -116.780 tors. eta vs tors. theta energy: -232.231 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -2670.152389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.152389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.351697 (E_RNA) where: Base-Base interactions energy: -1879.627 where: short stacking energy: -788.410 Base-Backbone interact. energy: -4.394 local terms energy: -786.330502 where: bonds (distance) C4'-P energy: -136.705 bonds (distance) P-C4' energy: -135.681 flat angles C4'-P-C4' energy: -180.792 flat angles P-C4'-P energy: -110.337 tors. eta vs tors. theta energy: -222.815 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: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -2607.740085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.740085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.872845 (E_RNA) where: Base-Base interactions energy: -1804.284 where: short stacking energy: -746.936 Base-Backbone interact. energy: -2.501 local terms energy: -802.087985 where: bonds (distance) C4'-P energy: -146.560 bonds (distance) P-C4' energy: -152.360 flat angles C4'-P-C4' energy: -159.051 flat angles P-C4'-P energy: -113.196 tors. eta vs tors. theta energy: -230.921 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: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -2304.984775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.984775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.382077 (E_RNA) where: Base-Base interactions energy: -1610.305 where: short stacking energy: -681.990 Base-Backbone interact. energy: 1.803 local terms energy: -696.880483 where: bonds (distance) C4'-P energy: -129.617 bonds (distance) P-C4' energy: -152.268 flat angles C4'-P-C4' energy: -147.650 flat angles P-C4'-P energy: -106.775 tors. eta vs tors. theta energy: -160.570 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: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -2187.548523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.548523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.171197 (E_RNA) where: Base-Base interactions energy: -1494.483 where: short stacking energy: -659.971 Base-Backbone interact. energy: -1.737 local terms energy: -691.951150 where: bonds (distance) C4'-P energy: -138.260 bonds (distance) P-C4' energy: -151.155 flat angles C4'-P-C4' energy: -151.375 flat angles P-C4'-P energy: -94.835 tors. eta vs tors. theta energy: -156.325 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: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1923.023262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.023262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.527337 (E_RNA) where: Base-Base interactions energy: -1276.348 where: short stacking energy: -585.989 Base-Backbone interact. energy: -2.490 local terms energy: -644.689714 where: bonds (distance) C4'-P energy: -142.469 bonds (distance) P-C4' energy: -133.815 flat angles C4'-P-C4' energy: -146.481 flat angles P-C4'-P energy: -90.796 tors. eta vs tors. theta energy: -131.128 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: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -1343.491235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.491235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.042554 (E_RNA) where: Base-Base interactions energy: -782.486 where: short stacking energy: -396.777 Base-Backbone interact. energy: 2.559 local terms energy: -565.115546 where: bonds (distance) C4'-P energy: -115.013 bonds (distance) P-C4' energy: -149.933 flat angles C4'-P-C4' energy: -145.900 flat angles P-C4'-P energy: -88.826 tors. eta vs tors. theta energy: -65.443 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1187.792602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.792602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.713784 (E_RNA) where: Base-Base interactions energy: -678.815 where: short stacking energy: -335.930 Base-Backbone interact. energy: 2.810 local terms energy: -512.708119 where: bonds (distance) C4'-P energy: -151.145 bonds (distance) P-C4' energy: -145.044 flat angles C4'-P-C4' energy: -106.748 flat angles P-C4'-P energy: -78.835 tors. eta vs tors. theta energy: -30.935 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: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -2990.690997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2990.690997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2991.167813 (E_RNA) where: Base-Base interactions energy: -2081.580 where: short stacking energy: -866.829 Base-Backbone interact. energy: -2.605 local terms energy: -906.983444 where: bonds (distance) C4'-P energy: -175.263 bonds (distance) P-C4' energy: -174.409 flat angles C4'-P-C4' energy: -189.786 flat angles P-C4'-P energy: -129.642 tors. eta vs tors. theta energy: -237.884 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: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -2907.181776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.181776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.176126 (E_RNA) where: Base-Base interactions energy: -2022.410 where: short stacking energy: -876.216 Base-Backbone interact. energy: -1.599 local terms energy: -885.167343 where: bonds (distance) C4'-P energy: -159.837 bonds (distance) P-C4' energy: -164.542 flat angles C4'-P-C4' energy: -186.956 flat angles P-C4'-P energy: -126.952 tors. eta vs tors. theta energy: -246.880 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -2742.410624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.410624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.665352 (E_RNA) where: Base-Base interactions energy: -1910.712 where: short stacking energy: -830.729 Base-Backbone interact. energy: 0.152 local terms energy: -832.105157 where: bonds (distance) C4'-P energy: -154.666 bonds (distance) P-C4' energy: -153.180 flat angles C4'-P-C4' energy: -182.050 flat angles P-C4'-P energy: -108.805 tors. eta vs tors. theta energy: -233.405 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: 4, replica: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -2658.486383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.486383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.885251 (E_RNA) where: Base-Base interactions energy: -1822.714 where: short stacking energy: -832.719 Base-Backbone interact. energy: -0.579 local terms energy: -836.593109 where: bonds (distance) C4'-P energy: -137.942 bonds (distance) P-C4' energy: -157.079 flat angles C4'-P-C4' energy: -180.884 flat angles P-C4'-P energy: -122.409 tors. eta vs tors. theta energy: -238.279 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -2568.850400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.850400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.344818 (E_RNA) where: Base-Base interactions energy: -1784.301 where: short stacking energy: -768.259 Base-Backbone interact. energy: -4.736 local terms energy: -780.307607 where: bonds (distance) C4'-P energy: -136.305 bonds (distance) P-C4' energy: -137.303 flat angles C4'-P-C4' energy: -170.098 flat angles P-C4'-P energy: -121.917 tors. eta vs tors. theta energy: -214.685 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: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -2312.242526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.242526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.476768 (E_RNA) where: Base-Base interactions energy: -1578.480 where: short stacking energy: -684.361 Base-Backbone interact. energy: -3.623 local terms energy: -730.373479 where: bonds (distance) C4'-P energy: -147.329 bonds (distance) P-C4' energy: -146.445 flat angles C4'-P-C4' energy: -162.479 flat angles P-C4'-P energy: -104.284 tors. eta vs tors. theta energy: -169.837 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: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -2135.950751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.950751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.043706 (E_RNA) where: Base-Base interactions energy: -1439.560 where: short stacking energy: -617.888 Base-Backbone interact. energy: 5.579 local terms energy: -703.062793 where: bonds (distance) C4'-P energy: -135.229 bonds (distance) P-C4' energy: -143.389 flat angles C4'-P-C4' energy: -154.521 flat angles P-C4'-P energy: -109.430 tors. eta vs tors. theta energy: -160.494 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: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1933.532145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.532145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.960232 (E_RNA) where: Base-Base interactions energy: -1324.873 where: short stacking energy: -620.251 Base-Backbone interact. energy: -0.730 local terms energy: -609.357233 where: bonds (distance) C4'-P energy: -125.969 bonds (distance) P-C4' energy: -134.307 flat angles C4'-P-C4' energy: -140.046 flat angles P-C4'-P energy: -71.429 tors. eta vs tors. theta energy: -137.606 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: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1352.555942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.555942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.786140 (E_RNA) where: Base-Base interactions energy: -840.857 where: short stacking energy: -411.633 Base-Backbone interact. energy: -3.178 local terms energy: -508.750891 where: bonds (distance) C4'-P energy: -119.346 bonds (distance) P-C4' energy: -147.337 flat angles C4'-P-C4' energy: -135.412 flat angles P-C4'-P energy: -70.034 tors. eta vs tors. theta energy: -36.622 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: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1322.454991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.454991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.489034 (E_RNA) where: Base-Base interactions energy: -842.719 where: short stacking energy: -425.696 Base-Backbone interact. energy: 2.995 local terms energy: -483.765291 where: bonds (distance) C4'-P energy: -128.251 bonds (distance) P-C4' energy: -106.798 flat angles C4'-P-C4' energy: -102.276 flat angles P-C4'-P energy: -86.942 tors. eta vs tors. theta energy: -59.498 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: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -2992.519046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2992.519046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2992.874139 (E_RNA) where: Base-Base interactions energy: -2056.371 where: short stacking energy: -880.728 Base-Backbone interact. energy: -3.416 local terms energy: -933.086905 where: bonds (distance) C4'-P energy: -184.561 bonds (distance) P-C4' energy: -175.353 flat angles C4'-P-C4' energy: -192.671 flat angles P-C4'-P energy: -137.420 tors. eta vs tors. theta energy: -243.081 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: 227 Temperature: 0.950000 Total energy: -2867.879965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2867.879965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2869.790687 (E_RNA) where: Base-Base interactions energy: -1970.254 where: short stacking energy: -877.543 Base-Backbone interact. energy: 0.036 local terms energy: -899.571913 where: bonds (distance) C4'-P energy: -170.678 bonds (distance) P-C4' energy: -166.902 flat angles C4'-P-C4' energy: -195.715 flat angles P-C4'-P energy: -120.287 tors. eta vs tors. theta energy: -245.990 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -2744.808328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.808328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.591410 (E_RNA) where: Base-Base interactions energy: -1881.703 where: short stacking energy: -810.690 Base-Backbone interact. energy: 2.822 local terms energy: -866.710536 where: bonds (distance) C4'-P energy: -150.137 bonds (distance) P-C4' energy: -166.313 flat angles C4'-P-C4' energy: -182.128 flat angles P-C4'-P energy: -127.804 tors. eta vs tors. theta energy: -240.329 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: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -2679.814779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.814779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.210249 (E_RNA) where: Base-Base interactions energy: -1837.699 where: short stacking energy: -797.809 Base-Backbone interact. energy: -0.547 local terms energy: -841.964563 where: bonds (distance) C4'-P energy: -146.241 bonds (distance) P-C4' energy: -153.667 flat angles C4'-P-C4' energy: -189.809 flat angles P-C4'-P energy: -122.978 tors. eta vs tors. theta energy: -229.269 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: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -2520.168230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.168230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.390827 (E_RNA) where: Base-Base interactions energy: -1746.313 where: short stacking energy: -774.757 Base-Backbone interact. energy: 2.275 local terms energy: -777.352828 where: bonds (distance) C4'-P energy: -136.154 bonds (distance) P-C4' energy: -155.667 flat angles C4'-P-C4' energy: -157.608 flat angles P-C4'-P energy: -111.847 tors. eta vs tors. theta energy: -216.077 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: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -2316.688526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.688526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.640970 (E_RNA) where: Base-Base interactions energy: -1626.433 where: short stacking energy: -700.377 Base-Backbone interact. energy: 2.485 local terms energy: -693.692771 where: bonds (distance) C4'-P energy: -132.960 bonds (distance) P-C4' energy: -125.779 flat angles C4'-P-C4' energy: -162.930 flat angles P-C4'-P energy: -94.020 tors. eta vs tors. theta energy: -178.003 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: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -2250.269454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.269454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.649964 (E_RNA) where: Base-Base interactions energy: -1539.622 where: short stacking energy: -670.021 Base-Backbone interact. energy: -2.952 local terms energy: -708.076075 where: bonds (distance) C4'-P energy: -128.442 bonds (distance) P-C4' energy: -148.810 flat angles C4'-P-C4' energy: -163.384 flat angles P-C4'-P energy: -95.741 tors. eta vs tors. theta energy: -171.698 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: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1914.341315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.341315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.577593 (E_RNA) where: Base-Base interactions energy: -1276.108 where: short stacking energy: -581.293 Base-Backbone interact. energy: -0.543 local terms energy: -637.926852 where: bonds (distance) C4'-P energy: -135.124 bonds (distance) P-C4' energy: -141.981 flat angles C4'-P-C4' energy: -145.888 flat angles P-C4'-P energy: -93.508 tors. eta vs tors. theta energy: -121.425 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: 9, replica: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1325.333446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.333446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.957024 (E_RNA) where: Base-Base interactions energy: -784.595 where: short stacking energy: -396.012 Base-Backbone interact. energy: -0.511 local terms energy: -540.851343 where: bonds (distance) C4'-P energy: -129.445 bonds (distance) P-C4' energy: -137.650 flat angles C4'-P-C4' energy: -132.349 flat angles P-C4'-P energy: -81.312 tors. eta vs tors. theta energy: -60.096 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: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1288.489478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.489478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.427838 (E_RNA) where: Base-Base interactions energy: -791.830 where: short stacking energy: -395.266 Base-Backbone interact. energy: -3.260 local terms energy: -494.338228 where: bonds (distance) C4'-P energy: -110.910 bonds (distance) P-C4' energy: -137.654 flat angles C4'-P-C4' energy: -118.918 flat angles P-C4'-P energy: -82.629 tors. eta vs tors. theta energy: -44.227 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: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -3027.888321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3027.888321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3028.340365 (E_RNA) where: Base-Base interactions energy: -2095.567 where: short stacking energy: -901.508 Base-Backbone interact. energy: -5.694 local terms energy: -927.079689 where: bonds (distance) C4'-P energy: -175.349 bonds (distance) P-C4' energy: -176.983 flat angles C4'-P-C4' energy: -193.630 flat angles P-C4'-P energy: -132.824 tors. eta vs tors. theta energy: -248.293 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: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -2867.989747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2867.989747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2869.355491 (E_RNA) where: Base-Base interactions energy: -1982.953 where: short stacking energy: -860.417 Base-Backbone interact. energy: -4.300 local terms energy: -882.102635 where: bonds (distance) C4'-P energy: -161.049 bonds (distance) P-C4' energy: -171.401 flat angles C4'-P-C4' energy: -190.751 flat angles P-C4'-P energy: -124.879 tors. eta vs tors. theta energy: -234.022 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -2726.991382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.991382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.949234 (E_RNA) where: Base-Base interactions energy: -1856.041 where: short stacking energy: -818.288 Base-Backbone interact. energy: -0.612 local terms energy: -871.296418 where: bonds (distance) C4'-P energy: -165.313 bonds (distance) P-C4' energy: -163.558 flat angles C4'-P-C4' energy: -174.817 flat angles P-C4'-P energy: -133.272 tors. eta vs tors. theta energy: -234.336 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: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -2720.947087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.947087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.178265 (E_RNA) where: Base-Base interactions energy: -1893.989 where: short stacking energy: -775.723 Base-Backbone interact. energy: -4.815 local terms energy: -822.373983 where: bonds (distance) C4'-P energy: -145.081 bonds (distance) P-C4' energy: -162.401 flat angles C4'-P-C4' energy: -175.686 flat angles P-C4'-P energy: -118.588 tors. eta vs tors. theta energy: -220.618 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: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -2477.337780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.337780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.929892 (E_RNA) where: Base-Base interactions energy: -1709.874 where: short stacking energy: -753.029 Base-Backbone interact. energy: -6.117 local terms energy: -763.938719 where: bonds (distance) C4'-P energy: -141.354 bonds (distance) P-C4' energy: -145.272 flat angles C4'-P-C4' energy: -157.563 flat angles P-C4'-P energy: -109.383 tors. eta vs tors. theta energy: -210.367 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -2392.420773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.420773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.771603 (E_RNA) where: Base-Base interactions energy: -1647.108 where: short stacking energy: -698.252 Base-Backbone interact. energy: -1.381 local terms energy: -744.282134 where: bonds (distance) C4'-P energy: -162.535 bonds (distance) P-C4' energy: -164.876 flat angles C4'-P-C4' energy: -141.232 flat angles P-C4'-P energy: -97.028 tors. eta vs tors. theta energy: -178.611 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: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -2215.817181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.817181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.975818 (E_RNA) where: Base-Base interactions energy: -1547.507 where: short stacking energy: -668.868 Base-Backbone interact. energy: 1.457 local terms energy: -671.925604 where: bonds (distance) C4'-P energy: -132.050 bonds (distance) P-C4' energy: -150.162 flat angles C4'-P-C4' energy: -137.830 flat angles P-C4'-P energy: -95.785 tors. eta vs tors. theta energy: -156.097 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1856.242328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.242328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.582701 (E_RNA) where: Base-Base interactions energy: -1242.579 where: short stacking energy: -567.922 Base-Backbone interact. energy: -2.623 local terms energy: -612.380922 where: bonds (distance) C4'-P energy: -137.922 bonds (distance) P-C4' energy: -120.642 flat angles C4'-P-C4' energy: -136.325 flat angles P-C4'-P energy: -95.769 tors. eta vs tors. theta energy: -121.722 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1312.853813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.853813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.845882 (E_RNA) where: Base-Base interactions energy: -799.731 where: short stacking energy: -392.961 Base-Backbone interact. energy: 3.981 local terms energy: -518.095821 where: bonds (distance) C4'-P energy: -120.752 bonds (distance) P-C4' energy: -137.027 flat angles C4'-P-C4' energy: -130.280 flat angles P-C4'-P energy: -80.563 tors. eta vs tors. theta energy: -49.474 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: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -1304.176284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.176284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.774943 (E_RNA) where: Base-Base interactions energy: -795.098 where: short stacking energy: -413.600 Base-Backbone interact. energy: 2.448 local terms energy: -512.124484 where: bonds (distance) C4'-P energy: -136.381 bonds (distance) P-C4' energy: -119.638 flat angles C4'-P-C4' energy: -125.777 flat angles P-C4'-P energy: -73.843 tors. eta vs tors. theta energy: -56.486 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: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -2981.921305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2981.921305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2982.311502 (E_RNA) where: Base-Base interactions energy: -2055.543 where: short stacking energy: -903.876 Base-Backbone interact. energy: 3.523 local terms energy: -930.290877 where: bonds (distance) C4'-P energy: -179.803 bonds (distance) P-C4' energy: -168.980 flat angles C4'-P-C4' energy: -192.950 flat angles P-C4'-P energy: -144.328 tors. eta vs tors. theta energy: -244.230 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: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -2830.230208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2830.230208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2831.365208 (E_RNA) where: Base-Base interactions energy: -1979.537 where: short stacking energy: -881.009 Base-Backbone interact. energy: 5.016 local terms energy: -856.844763 where: bonds (distance) C4'-P energy: -170.894 bonds (distance) P-C4' energy: -164.318 flat angles C4'-P-C4' energy: -175.337 flat angles P-C4'-P energy: -111.822 tors. eta vs tors. theta energy: -234.473 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: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -2716.753505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.753505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.329329 (E_RNA) where: Base-Base interactions energy: -1863.687 where: short stacking energy: -814.897 Base-Backbone interact. energy: -4.299 local terms energy: -849.343220 where: bonds (distance) C4'-P energy: -143.581 bonds (distance) P-C4' energy: -181.820 flat angles C4'-P-C4' energy: -184.880 flat angles P-C4'-P energy: -109.601 tors. eta vs tors. theta energy: -229.461 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: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -2702.617356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.617356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.457897 (E_RNA) where: Base-Base interactions energy: -1904.392 where: short stacking energy: -797.305 Base-Backbone interact. energy: -1.943 local terms energy: -797.123070 where: bonds (distance) C4'-P energy: -143.440 bonds (distance) P-C4' energy: -146.320 flat angles C4'-P-C4' energy: -168.155 flat angles P-C4'-P energy: -123.394 tors. eta vs tors. theta energy: -215.814 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: 5, replica: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -2476.380446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.380446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.670644 (E_RNA) where: Base-Base interactions energy: -1690.743 where: short stacking energy: -738.424 Base-Backbone interact. energy: -5.161 local terms energy: -781.766589 where: bonds (distance) C4'-P energy: -125.191 bonds (distance) P-C4' energy: -160.291 flat angles C4'-P-C4' energy: -177.718 flat angles P-C4'-P energy: -101.666 tors. eta vs tors. theta energy: -216.901 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: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -2336.341660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.341660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.973187 (E_RNA) where: Base-Base interactions energy: -1618.847 where: short stacking energy: -683.967 Base-Backbone interact. energy: 1.497 local terms energy: -719.623182 where: bonds (distance) C4'-P energy: -137.977 bonds (distance) P-C4' energy: -153.519 flat angles C4'-P-C4' energy: -162.472 flat angles P-C4'-P energy: -90.973 tors. eta vs tors. theta energy: -174.682 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: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -2301.507716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.507716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.152038 (E_RNA) where: Base-Base interactions energy: -1547.301 where: short stacking energy: -649.147 Base-Backbone interact. energy: -3.248 local terms energy: -751.603051 where: bonds (distance) C4'-P energy: -140.874 bonds (distance) P-C4' energy: -161.317 flat angles C4'-P-C4' energy: -162.640 flat angles P-C4'-P energy: -110.294 tors. eta vs tors. theta energy: -176.479 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: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1907.271126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.271126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.055506 (E_RNA) where: Base-Base interactions energy: -1253.495 where: short stacking energy: -557.779 Base-Backbone interact. energy: -3.024 local terms energy: -651.537166 where: bonds (distance) C4'-P energy: -149.643 bonds (distance) P-C4' energy: -142.916 flat angles C4'-P-C4' energy: -138.584 flat angles P-C4'-P energy: -92.000 tors. eta vs tors. theta energy: -128.394 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: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1282.819021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.819021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.760331 (E_RNA) where: Base-Base interactions energy: -727.125 where: short stacking energy: -377.572 Base-Backbone interact. energy: -1.097 local terms energy: -555.538902 where: bonds (distance) C4'-P energy: -153.113 bonds (distance) P-C4' energy: -135.012 flat angles C4'-P-C4' energy: -130.361 flat angles P-C4'-P energy: -83.364 tors. eta vs tors. theta energy: -53.688 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: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1287.238196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.238196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.807884 (E_RNA) where: Base-Base interactions energy: -808.244 where: short stacking energy: -380.434 Base-Backbone interact. energy: 1.442 local terms energy: -481.006093 where: bonds (distance) C4'-P energy: -143.262 bonds (distance) P-C4' energy: -128.286 flat angles C4'-P-C4' energy: -104.960 flat angles P-C4'-P energy: -57.964 tors. eta vs tors. theta energy: -46.533 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: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -2985.952895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2985.952895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2986.248891 (E_RNA) where: Base-Base interactions energy: -2068.371 where: short stacking energy: -894.021 Base-Backbone interact. energy: -4.221 local terms energy: -913.656832 where: bonds (distance) C4'-P energy: -169.919 bonds (distance) P-C4' energy: -172.621 flat angles C4'-P-C4' energy: -186.545 flat angles P-C4'-P energy: -142.231 tors. eta vs tors. theta energy: -242.341 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: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -2813.048251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2813.048251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2813.398694 (E_RNA) where: Base-Base interactions energy: -1965.823 where: short stacking energy: -846.671 Base-Backbone interact. energy: -1.895 local terms energy: -845.680846 where: bonds (distance) C4'-P energy: -157.454 bonds (distance) P-C4' energy: -147.657 flat angles C4'-P-C4' energy: -183.679 flat angles P-C4'-P energy: -127.912 tors. eta vs tors. theta energy: -228.979 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: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -2691.806835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.806835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.318190 (E_RNA) where: Base-Base interactions energy: -1869.897 where: short stacking energy: -831.249 Base-Backbone interact. energy: -4.140 local terms energy: -818.281135 where: bonds (distance) C4'-P energy: -145.058 bonds (distance) P-C4' energy: -155.023 flat angles C4'-P-C4' energy: -175.407 flat angles P-C4'-P energy: -115.527 tors. eta vs tors. theta energy: -227.266 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: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -2665.367259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.367259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.940426 (E_RNA) where: Base-Base interactions energy: -1869.322 where: short stacking energy: -779.562 Base-Backbone interact. energy: -4.713 local terms energy: -791.904993 where: bonds (distance) C4'-P energy: -142.521 bonds (distance) P-C4' energy: -153.970 flat angles C4'-P-C4' energy: -168.738 flat angles P-C4'-P energy: -116.421 tors. eta vs tors. theta energy: -210.255 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: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -2466.350005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.350005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.806716 (E_RNA) where: Base-Base interactions energy: -1667.021 where: short stacking energy: -762.688 Base-Backbone interact. energy: -0.849 local terms energy: -798.936832 where: bonds (distance) C4'-P energy: -153.835 bonds (distance) P-C4' energy: -151.553 flat angles C4'-P-C4' energy: -164.603 flat angles P-C4'-P energy: -119.276 tors. eta vs tors. theta energy: -209.670 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: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -2351.131543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.131543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.875804 (E_RNA) where: Base-Base interactions energy: -1604.012 where: short stacking energy: -692.700 Base-Backbone interact. energy: -1.636 local terms energy: -746.227507 where: bonds (distance) C4'-P energy: -132.320 bonds (distance) P-C4' energy: -139.288 flat angles C4'-P-C4' energy: -166.940 flat angles P-C4'-P energy: -119.222 tors. eta vs tors. theta energy: -188.457 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: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -2319.183139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.183139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.814850 (E_RNA) where: Base-Base interactions energy: -1612.711 where: short stacking energy: -688.829 Base-Backbone interact. energy: -2.717 local terms energy: -704.387284 where: bonds (distance) C4'-P energy: -131.531 bonds (distance) P-C4' energy: -140.526 flat angles C4'-P-C4' energy: -149.912 flat angles P-C4'-P energy: -100.419 tors. eta vs tors. theta energy: -181.999 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: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1874.207766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.207766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.665950 (E_RNA) where: Base-Base interactions energy: -1244.777 where: short stacking energy: -566.887 Base-Backbone interact. energy: -1.068 local terms energy: -628.821269 where: bonds (distance) C4'-P energy: -134.090 bonds (distance) P-C4' energy: -141.503 flat angles C4'-P-C4' energy: -140.788 flat angles P-C4'-P energy: -88.143 tors. eta vs tors. theta energy: -124.296 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: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1350.526929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.526929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.365319 (E_RNA) where: Base-Base interactions energy: -802.285 where: short stacking energy: -395.799 Base-Backbone interact. energy: -0.328 local terms energy: -548.752839 where: bonds (distance) C4'-P energy: -136.429 bonds (distance) P-C4' energy: -152.301 flat angles C4'-P-C4' energy: -121.308 flat angles P-C4'-P energy: -89.703 tors. eta vs tors. theta energy: -49.012 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: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1280.387397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.387397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.188377 (E_RNA) where: Base-Base interactions energy: -788.921 where: short stacking energy: -380.989 Base-Backbone interact. energy: 0.797 local terms energy: -493.064533 where: bonds (distance) C4'-P energy: -118.041 bonds (distance) P-C4' energy: -121.409 flat angles C4'-P-C4' energy: -124.864 flat angles P-C4'-P energy: -81.211 tors. eta vs tors. theta energy: -47.539 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: 231 Temperature: 0.900000 Total energy: -3001.040318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3001.040318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3001.461096 (E_RNA) where: Base-Base interactions energy: -2101.820 where: short stacking energy: -891.732 Base-Backbone interact. energy: -3.644 local terms energy: -895.997738 where: bonds (distance) C4'-P energy: -176.314 bonds (distance) P-C4' energy: -159.003 flat angles C4'-P-C4' energy: -191.573 flat angles P-C4'-P energy: -134.339 tors. eta vs tors. theta energy: -234.769 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: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -2854.263934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2854.263934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.786484 (E_RNA) where: Base-Base interactions energy: -2008.877 where: short stacking energy: -851.031 Base-Backbone interact. energy: -0.117 local terms energy: -845.792626 where: bonds (distance) C4'-P energy: -155.962 bonds (distance) P-C4' energy: -158.310 flat angles C4'-P-C4' energy: -181.739 flat angles P-C4'-P energy: -116.370 tors. eta vs tors. theta energy: -233.413 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: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -2729.944893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.944893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.497213 (E_RNA) where: Base-Base interactions energy: -1873.942 where: short stacking energy: -819.656 Base-Backbone interact. energy: -2.682 local terms energy: -853.873107 where: bonds (distance) C4'-P energy: -164.739 bonds (distance) P-C4' energy: -157.839 flat angles C4'-P-C4' energy: -179.298 flat angles P-C4'-P energy: -119.975 tors. eta vs tors. theta energy: -232.022 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: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -2627.766956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.766956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2627.928791 (E_RNA) where: Base-Base interactions energy: -1808.055 where: short stacking energy: -772.766 Base-Backbone interact. energy: -2.482 local terms energy: -817.392420 where: bonds (distance) C4'-P energy: -152.418 bonds (distance) P-C4' energy: -156.300 flat angles C4'-P-C4' energy: -170.758 flat angles P-C4'-P energy: -126.997 tors. eta vs tors. theta energy: -210.920 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -2484.877960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.877960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.404952 (E_RNA) where: Base-Base interactions energy: -1678.944 where: short stacking energy: -757.235 Base-Backbone interact. energy: -3.462 local terms energy: -802.998968 where: bonds (distance) C4'-P energy: -154.779 bonds (distance) P-C4' energy: -138.055 flat angles C4'-P-C4' energy: -185.088 flat angles P-C4'-P energy: -120.898 tors. eta vs tors. theta energy: -204.178 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: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -2337.728167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.728167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.353108 (E_RNA) where: Base-Base interactions energy: -1623.236 where: short stacking energy: -706.081 Base-Backbone interact. energy: -2.464 local terms energy: -712.653027 where: bonds (distance) C4'-P energy: -135.740 bonds (distance) P-C4' energy: -169.704 flat angles C4'-P-C4' energy: -147.381 flat angles P-C4'-P energy: -75.519 tors. eta vs tors. theta energy: -184.310 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: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -2242.189977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.189977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.761488 (E_RNA) where: Base-Base interactions energy: -1546.400 where: short stacking energy: -674.429 Base-Backbone interact. energy: -1.338 local terms energy: -695.023764 where: bonds (distance) C4'-P energy: -148.857 bonds (distance) P-C4' energy: -132.290 flat angles C4'-P-C4' energy: -146.123 flat angles P-C4'-P energy: -94.233 tors. eta vs tors. theta energy: -173.522 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: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1921.352031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.352031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.311851 (E_RNA) where: Base-Base interactions energy: -1282.645 where: short stacking energy: -584.601 Base-Backbone interact. energy: 1.537 local terms energy: -641.204049 where: bonds (distance) C4'-P energy: -133.921 bonds (distance) P-C4' energy: -131.230 flat angles C4'-P-C4' energy: -151.093 flat angles P-C4'-P energy: -93.178 tors. eta vs tors. theta energy: -131.782 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: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1299.864794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.864794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.509035 (E_RNA) where: Base-Base interactions energy: -763.634 where: short stacking energy: -387.218 Base-Backbone interact. energy: 5.791 local terms energy: -542.666318 where: bonds (distance) C4'-P energy: -131.373 bonds (distance) P-C4' energy: -131.690 flat angles C4'-P-C4' energy: -143.231 flat angles P-C4'-P energy: -76.621 tors. eta vs tors. theta energy: -59.751 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: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1294.555003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.555003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.753380 (E_RNA) where: Base-Base interactions energy: -792.271 where: short stacking energy: -370.721 Base-Backbone interact. energy: -0.149 local terms energy: -503.333746 where: bonds (distance) C4'-P energy: -118.852 bonds (distance) P-C4' energy: -131.222 flat angles C4'-P-C4' energy: -129.520 flat angles P-C4'-P energy: -90.247 tors. eta vs tors. theta energy: -33.492 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: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -3027.818282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3027.818282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3028.075404 (E_RNA) where: Base-Base interactions energy: -2123.786 where: short stacking energy: -914.094 Base-Backbone interact. energy: -3.217 local terms energy: -901.072300 where: bonds (distance) C4'-P energy: -165.614 bonds (distance) P-C4' energy: -167.305 flat angles C4'-P-C4' energy: -184.314 flat angles P-C4'-P energy: -127.385 tors. eta vs tors. theta energy: -256.454 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: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -2884.804685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2884.804685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2885.667674 (E_RNA) where: Base-Base interactions energy: -1999.317 where: short stacking energy: -854.018 Base-Backbone interact. energy: -2.049 local terms energy: -884.301456 where: bonds (distance) C4'-P energy: -167.752 bonds (distance) P-C4' energy: -168.908 flat angles C4'-P-C4' energy: -183.049 flat angles P-C4'-P energy: -132.449 tors. eta vs tors. theta energy: -232.143 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: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -2749.124195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2749.124195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.375663 (E_RNA) where: Base-Base interactions energy: -1934.743 where: short stacking energy: -852.287 Base-Backbone interact. energy: -2.393 local terms energy: -813.239129 where: bonds (distance) C4'-P energy: -120.801 bonds (distance) P-C4' energy: -159.038 flat angles C4'-P-C4' energy: -181.811 flat angles P-C4'-P energy: -122.265 tors. eta vs tors. theta energy: -229.324 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: 4, replica: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -2658.896923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.896923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.482026 (E_RNA) where: Base-Base interactions energy: -1844.486 where: short stacking energy: -788.859 Base-Backbone interact. energy: -4.090 local terms energy: -810.906289 where: bonds (distance) C4'-P energy: -150.269 bonds (distance) P-C4' energy: -150.006 flat angles C4'-P-C4' energy: -188.221 flat angles P-C4'-P energy: -96.105 tors. eta vs tors. theta energy: -226.305 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: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -2493.620563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.620563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.162430 (E_RNA) where: Base-Base interactions energy: -1728.349 where: short stacking energy: -763.519 Base-Backbone interact. energy: -1.931 local terms energy: -765.882648 where: bonds (distance) C4'-P energy: -138.847 bonds (distance) P-C4' energy: -146.876 flat angles C4'-P-C4' energy: -166.252 flat angles P-C4'-P energy: -97.574 tors. eta vs tors. theta energy: -216.334 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -2364.145748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.145748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.431156 (E_RNA) where: Base-Base interactions energy: -1623.513 where: short stacking energy: -691.104 Base-Backbone interact. energy: -4.667 local terms energy: -736.251194 where: bonds (distance) C4'-P energy: -152.251 bonds (distance) P-C4' energy: -133.919 flat angles C4'-P-C4' energy: -164.557 flat angles P-C4'-P energy: -103.407 tors. eta vs tors. theta energy: -182.116 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: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -2254.485828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.485828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.508808 (E_RNA) where: Base-Base interactions energy: -1562.190 where: short stacking energy: -662.016 Base-Backbone interact. energy: -3.373 local terms energy: -689.945386 where: bonds (distance) C4'-P energy: -114.949 bonds (distance) P-C4' energy: -148.826 flat angles C4'-P-C4' energy: -157.798 flat angles P-C4'-P energy: -93.714 tors. eta vs tors. theta energy: -174.658 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: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1912.319162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.319162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.686311 (E_RNA) where: Base-Base interactions energy: -1275.762 where: short stacking energy: -552.078 Base-Backbone interact. energy: -1.510 local terms energy: -635.414773 where: bonds (distance) C4'-P energy: -144.276 bonds (distance) P-C4' energy: -138.289 flat angles C4'-P-C4' energy: -135.971 flat angles P-C4'-P energy: -85.567 tors. eta vs tors. theta energy: -131.311 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: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1325.621391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.621391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.412994 (E_RNA) where: Base-Base interactions energy: -798.515 where: short stacking energy: -386.375 Base-Backbone interact. energy: -1.680 local terms energy: -526.217580 where: bonds (distance) C4'-P energy: -138.739 bonds (distance) P-C4' energy: -144.766 flat angles C4'-P-C4' energy: -123.167 flat angles P-C4'-P energy: -69.631 tors. eta vs tors. theta energy: -49.915 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: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1344.023941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.023941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.960649 (E_RNA) where: Base-Base interactions energy: -808.869 where: short stacking energy: -369.047 Base-Backbone interact. energy: -0.195 local terms energy: -535.895895 where: bonds (distance) C4'-P energy: -135.104 bonds (distance) P-C4' energy: -136.193 flat angles C4'-P-C4' energy: -129.451 flat angles P-C4'-P energy: -89.101 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -3014.355830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3014.355830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3015.348441 (E_RNA) where: Base-Base interactions energy: -2095.431 where: short stacking energy: -885.655 Base-Backbone interact. energy: -1.028 local terms energy: -918.889992 where: bonds (distance) C4'-P energy: -173.967 bonds (distance) P-C4' energy: -170.060 flat angles C4'-P-C4' energy: -183.096 flat angles P-C4'-P energy: -137.502 tors. eta vs tors. theta energy: -254.264 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: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -2861.446678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2861.446678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2862.662423 (E_RNA) where: Base-Base interactions energy: -1987.357 where: short stacking energy: -863.831 Base-Backbone interact. energy: -4.692 local terms energy: -870.613664 where: bonds (distance) C4'-P energy: -147.620 bonds (distance) P-C4' energy: -167.128 flat angles C4'-P-C4' energy: -186.461 flat angles P-C4'-P energy: -125.606 tors. eta vs tors. theta energy: -243.799 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: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -2771.250075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.250075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.505602 (E_RNA) where: Base-Base interactions energy: -1913.081 where: short stacking energy: -851.618 Base-Backbone interact. energy: -2.990 local terms energy: -855.435221 where: bonds (distance) C4'-P energy: -151.357 bonds (distance) P-C4' energy: -166.271 flat angles C4'-P-C4' energy: -169.516 flat angles P-C4'-P energy: -119.858 tors. eta vs tors. theta energy: -248.434 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: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -2664.219381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.219381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.487292 (E_RNA) where: Base-Base interactions energy: -1853.608 where: short stacking energy: -800.740 Base-Backbone interact. energy: -1.680 local terms energy: -809.199110 where: bonds (distance) C4'-P energy: -145.171 bonds (distance) P-C4' energy: -159.657 flat angles C4'-P-C4' energy: -168.582 flat angles P-C4'-P energy: -119.205 tors. eta vs tors. theta energy: -216.584 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: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -2485.253397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.253397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.548368 (E_RNA) where: Base-Base interactions energy: -1700.377 where: short stacking energy: -739.232 Base-Backbone interact. energy: -1.798 local terms energy: -783.372849 where: bonds (distance) C4'-P energy: -129.685 bonds (distance) P-C4' energy: -155.687 flat angles C4'-P-C4' energy: -166.576 flat angles P-C4'-P energy: -105.972 tors. eta vs tors. theta energy: -225.453 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: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -2380.787322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.787322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.496329 (E_RNA) where: Base-Base interactions energy: -1654.005 where: short stacking energy: -721.126 Base-Backbone interact. energy: -1.549 local terms energy: -725.942025 where: bonds (distance) C4'-P energy: -142.552 bonds (distance) P-C4' energy: -138.444 flat angles C4'-P-C4' energy: -161.580 flat angles P-C4'-P energy: -100.941 tors. eta vs tors. theta energy: -182.425 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: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -2217.054592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.054592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.649067 (E_RNA) where: Base-Base interactions energy: -1538.564 where: short stacking energy: -659.302 Base-Backbone interact. energy: -4.573 local terms energy: -674.511406 where: bonds (distance) C4'-P energy: -141.365 bonds (distance) P-C4' energy: -133.416 flat angles C4'-P-C4' energy: -135.687 flat angles P-C4'-P energy: -104.441 tors. eta vs tors. theta energy: -159.602 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: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1957.654303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.654303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.697234 (E_RNA) where: Base-Base interactions energy: -1348.331 where: short stacking energy: -590.268 Base-Backbone interact. energy: 1.977 local terms energy: -612.342626 where: bonds (distance) C4'-P energy: -116.231 bonds (distance) P-C4' energy: -146.325 flat angles C4'-P-C4' energy: -139.390 flat angles P-C4'-P energy: -70.319 tors. eta vs tors. theta energy: -140.078 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: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -1412.936453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.936453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.228487 (E_RNA) where: Base-Base interactions energy: -877.939 where: short stacking energy: -469.562 Base-Backbone interact. energy: -0.673 local terms energy: -534.616306 where: bonds (distance) C4'-P energy: -116.837 bonds (distance) P-C4' energy: -140.909 flat angles C4'-P-C4' energy: -131.359 flat angles P-C4'-P energy: -74.597 tors. eta vs tors. theta energy: -70.914 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: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -1317.161194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.161194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.059875 (E_RNA) where: Base-Base interactions energy: -823.372 where: short stacking energy: -377.948 Base-Backbone interact. energy: -0.307 local terms energy: -494.381593 where: bonds (distance) C4'-P energy: -118.127 bonds (distance) P-C4' energy: -126.226 flat angles C4'-P-C4' energy: -124.744 flat angles P-C4'-P energy: -77.016 tors. eta vs tors. theta energy: -48.268 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: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -2969.650378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2969.650378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2970.183161 (E_RNA) where: Base-Base interactions energy: -2085.421 where: short stacking energy: -890.183 Base-Backbone interact. energy: 1.561 local terms energy: -886.322507 where: bonds (distance) C4'-P energy: -162.365 bonds (distance) P-C4' energy: -159.315 flat angles C4'-P-C4' energy: -189.377 flat angles P-C4'-P energy: -120.201 tors. eta vs tors. theta energy: -255.065 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: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -2845.846414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2845.846414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2846.646041 (E_RNA) where: Base-Base interactions energy: -1963.736 where: short stacking energy: -839.050 Base-Backbone interact. energy: 0.243 local terms energy: -883.152881 where: bonds (distance) C4'-P energy: -169.785 bonds (distance) P-C4' energy: -162.370 flat angles C4'-P-C4' energy: -190.954 flat angles P-C4'-P energy: -125.824 tors. eta vs tors. theta energy: -234.220 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: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -2766.515843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.515843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.959365 (E_RNA) where: Base-Base interactions energy: -1901.276 where: short stacking energy: -865.690 Base-Backbone interact. energy: -3.701 local terms energy: -861.982245 where: bonds (distance) C4'-P energy: -143.145 bonds (distance) P-C4' energy: -154.564 flat angles C4'-P-C4' energy: -184.637 flat angles P-C4'-P energy: -138.096 tors. eta vs tors. theta energy: -241.540 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: 4, replica: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -2638.746995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.746995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.026511 (E_RNA) where: Base-Base interactions energy: -1827.733 where: short stacking energy: -786.595 Base-Backbone interact. energy: 1.276 local terms energy: -812.569425 where: bonds (distance) C4'-P energy: -151.346 bonds (distance) P-C4' energy: -159.503 flat angles C4'-P-C4' energy: -175.700 flat angles P-C4'-P energy: -111.702 tors. eta vs tors. theta energy: -214.318 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: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -2469.066150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.066150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.178463 (E_RNA) where: Base-Base interactions energy: -1713.990 where: short stacking energy: -763.509 Base-Backbone interact. energy: -3.519 local terms energy: -753.669519 where: bonds (distance) C4'-P energy: -138.138 bonds (distance) P-C4' energy: -131.424 flat angles C4'-P-C4' energy: -160.196 flat angles P-C4'-P energy: -109.834 tors. eta vs tors. theta energy: -214.077 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: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -2326.558210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.558210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.385474 (E_RNA) where: Base-Base interactions energy: -1607.196 where: short stacking energy: -669.546 Base-Backbone interact. energy: -5.598 local terms energy: -714.590928 where: bonds (distance) C4'-P energy: -126.900 bonds (distance) P-C4' energy: -142.404 flat angles C4'-P-C4' energy: -164.951 flat angles P-C4'-P energy: -103.660 tors. eta vs tors. theta energy: -176.676 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: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -2248.961857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.961857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.884995 (E_RNA) where: Base-Base interactions energy: -1550.036 where: short stacking energy: -668.871 Base-Backbone interact. energy: -0.738 local terms energy: -699.111113 where: bonds (distance) C4'-P energy: -125.902 bonds (distance) P-C4' energy: -131.999 flat angles C4'-P-C4' energy: -158.743 flat angles P-C4'-P energy: -119.640 tors. eta vs tors. theta energy: -162.827 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1906.521314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.521314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.665821 (E_RNA) where: Base-Base interactions energy: -1263.862 where: short stacking energy: -566.760 Base-Backbone interact. energy: 2.095 local terms energy: -645.898693 where: bonds (distance) C4'-P energy: -143.090 bonds (distance) P-C4' energy: -138.046 flat angles C4'-P-C4' energy: -140.379 flat angles P-C4'-P energy: -94.716 tors. eta vs tors. theta energy: -129.668 Dist. restrs. and SS energy: 1.145 (S_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: 234 Temperature: 1.300000 Total energy: -1353.802119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.802119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.254299 (E_RNA) where: Base-Base interactions energy: -814.454 where: short stacking energy: -380.389 Base-Backbone interact. energy: 3.275 local terms energy: -543.075224 where: bonds (distance) C4'-P energy: -139.931 bonds (distance) P-C4' energy: -129.876 flat angles C4'-P-C4' energy: -125.427 flat angles P-C4'-P energy: -90.221 tors. eta vs tors. theta energy: -57.620 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: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1298.619608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.619608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.447327 (E_RNA) where: Base-Base interactions energy: -795.762 where: short stacking energy: -399.610 Base-Backbone interact. energy: 1.602 local terms energy: -505.286960 where: bonds (distance) C4'-P energy: -131.286 bonds (distance) P-C4' energy: -145.745 flat angles C4'-P-C4' energy: -116.812 flat angles P-C4'-P energy: -67.436 tors. eta vs tors. theta energy: -44.008 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: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -2984.406363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2984.406363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2984.723121 (E_RNA) where: Base-Base interactions energy: -2091.971 where: short stacking energy: -911.415 Base-Backbone interact. energy: -5.384 local terms energy: -887.368375 where: bonds (distance) C4'-P energy: -170.128 bonds (distance) P-C4' energy: -154.152 flat angles C4'-P-C4' energy: -185.560 flat angles P-C4'-P energy: -130.933 tors. eta vs tors. theta energy: -246.594 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: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -2821.938183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2821.938183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.863545 (E_RNA) where: Base-Base interactions energy: -1931.028 where: short stacking energy: -841.260 Base-Backbone interact. energy: -3.039 local terms energy: -888.797069 where: bonds (distance) C4'-P energy: -165.454 bonds (distance) P-C4' energy: -155.326 flat angles C4'-P-C4' energy: -195.671 flat angles P-C4'-P energy: -134.336 tors. eta vs tors. theta energy: -238.010 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: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -2757.443843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.443843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.375224 (E_RNA) where: Base-Base interactions energy: -1902.715 where: short stacking energy: -832.945 Base-Backbone interact. energy: 1.773 local terms energy: -857.433439 where: bonds (distance) C4'-P energy: -166.415 bonds (distance) P-C4' energy: -158.509 flat angles C4'-P-C4' energy: -188.968 flat angles P-C4'-P energy: -116.929 tors. eta vs tors. theta energy: -226.612 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: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -2647.904918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.904918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2648.276596 (E_RNA) where: Base-Base interactions energy: -1833.397 where: short stacking energy: -789.666 Base-Backbone interact. energy: -4.089 local terms energy: -810.790091 where: bonds (distance) C4'-P energy: -163.553 bonds (distance) P-C4' energy: -144.698 flat angles C4'-P-C4' energy: -173.840 flat angles P-C4'-P energy: -115.785 tors. eta vs tors. theta energy: -212.914 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: 5, replica: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -2494.011136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.011136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.577406 (E_RNA) where: Base-Base interactions energy: -1695.245 where: short stacking energy: -759.569 Base-Backbone interact. energy: -5.334 local terms energy: -793.998870 where: bonds (distance) C4'-P energy: -142.464 bonds (distance) P-C4' energy: -150.737 flat angles C4'-P-C4' energy: -172.437 flat angles P-C4'-P energy: -113.057 tors. eta vs tors. theta energy: -215.304 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: 235 Temperature: 1.150000 Total energy: -2376.252268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.252268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.522731 (E_RNA) where: Base-Base interactions energy: -1627.955 where: short stacking energy: -718.040 Base-Backbone interact. energy: -1.517 local terms energy: -748.051228 where: bonds (distance) C4'-P energy: -142.421 bonds (distance) P-C4' energy: -139.349 flat angles C4'-P-C4' energy: -177.009 flat angles P-C4'-P energy: -115.650 tors. eta vs tors. theta energy: -173.622 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -2268.703690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.703690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.471502 (E_RNA) where: Base-Base interactions energy: -1578.630 where: short stacking energy: -657.258 Base-Backbone interact. energy: 3.924 local terms energy: -694.765236 where: bonds (distance) C4'-P energy: -129.950 bonds (distance) P-C4' energy: -156.760 flat angles C4'-P-C4' energy: -156.325 flat angles P-C4'-P energy: -72.527 tors. eta vs tors. theta energy: -179.203 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: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1853.662500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.662500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.961947 (E_RNA) where: Base-Base interactions energy: -1200.458 where: short stacking energy: -525.563 Base-Backbone interact. energy: -3.713 local terms energy: -650.790943 where: bonds (distance) C4'-P energy: -140.516 bonds (distance) P-C4' energy: -139.253 flat angles C4'-P-C4' energy: -160.068 flat angles P-C4'-P energy: -90.221 tors. eta vs tors. theta energy: -120.734 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: 9, replica: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -1338.166026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.166026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.122692 (E_RNA) where: Base-Base interactions energy: -801.408 where: short stacking energy: -400.042 Base-Backbone interact. energy: -2.352 local terms energy: -535.363034 where: bonds (distance) C4'-P energy: -133.562 bonds (distance) P-C4' energy: -129.476 flat angles C4'-P-C4' energy: -132.056 flat angles P-C4'-P energy: -89.583 tors. eta vs tors. theta energy: -50.687 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: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1229.989041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.989041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.980819 (E_RNA) where: Base-Base interactions energy: -761.300 where: short stacking energy: -364.931 Base-Backbone interact. energy: 0.806 local terms energy: -471.486811 where: bonds (distance) C4'-P energy: -112.109 bonds (distance) P-C4' energy: -149.080 flat angles C4'-P-C4' energy: -104.563 flat angles P-C4'-P energy: -72.254 tors. eta vs tors. theta energy: -33.482 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -3030.419615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3030.419615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3030.556063 (E_RNA) where: Base-Base interactions energy: -2127.595 where: short stacking energy: -932.236 Base-Backbone interact. energy: -2.347 local terms energy: -900.613734 where: bonds (distance) C4'-P energy: -151.701 bonds (distance) P-C4' energy: -166.616 flat angles C4'-P-C4' energy: -188.167 flat angles P-C4'-P energy: -139.266 tors. eta vs tors. theta energy: -254.864 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: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -2845.670071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2845.670071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2846.010845 (E_RNA) where: Base-Base interactions energy: -1975.747 where: short stacking energy: -838.463 Base-Backbone interact. energy: 1.307 local terms energy: -871.570027 where: bonds (distance) C4'-P energy: -152.796 bonds (distance) P-C4' energy: -164.273 flat angles C4'-P-C4' energy: -186.912 flat angles P-C4'-P energy: -137.154 tors. eta vs tors. theta energy: -230.435 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: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -2726.812054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.812054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.047951 (E_RNA) where: Base-Base interactions energy: -1889.744 where: short stacking energy: -840.404 Base-Backbone interact. energy: 1.684 local terms energy: -838.988529 where: bonds (distance) C4'-P energy: -143.275 bonds (distance) P-C4' energy: -176.126 flat angles C4'-P-C4' energy: -170.569 flat angles P-C4'-P energy: -109.012 tors. eta vs tors. theta energy: -240.006 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: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -2661.045529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.045529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.941527 (E_RNA) where: Base-Base interactions energy: -1831.318 where: short stacking energy: -782.059 Base-Backbone interact. energy: -1.806 local terms energy: -828.816753 where: bonds (distance) C4'-P energy: -143.651 bonds (distance) P-C4' energy: -154.321 flat angles C4'-P-C4' energy: -183.811 flat angles P-C4'-P energy: -122.790 tors. eta vs tors. theta energy: -224.243 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: 5, replica: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -2486.978592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.978592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.586719 (E_RNA) where: Base-Base interactions energy: -1680.328 where: short stacking energy: -773.468 Base-Backbone interact. energy: -1.315 local terms energy: -805.943253 where: bonds (distance) C4'-P energy: -139.825 bonds (distance) P-C4' energy: -167.616 flat angles C4'-P-C4' energy: -172.011 flat angles P-C4'-P energy: -107.871 tors. eta vs tors. theta energy: -218.619 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: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -2407.254892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.254892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.101222 (E_RNA) where: Base-Base interactions energy: -1650.411 where: short stacking energy: -708.533 Base-Backbone interact. energy: -4.536 local terms energy: -753.153390 where: bonds (distance) C4'-P energy: -134.039 bonds (distance) P-C4' energy: -148.587 flat angles C4'-P-C4' energy: -167.721 flat angles P-C4'-P energy: -113.861 tors. eta vs tors. theta energy: -188.945 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: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -2301.962132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.962132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.003684 (E_RNA) where: Base-Base interactions energy: -1563.149 where: short stacking energy: -653.747 Base-Backbone interact. energy: -3.121 local terms energy: -736.733989 where: bonds (distance) C4'-P energy: -160.863 bonds (distance) P-C4' energy: -139.398 flat angles C4'-P-C4' energy: -164.470 flat angles P-C4'-P energy: -97.363 tors. eta vs tors. theta energy: -174.641 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: 236 Temperature: 1.250000 Total energy: -1948.567457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.567457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.332711 (E_RNA) where: Base-Base interactions energy: -1322.477 where: short stacking energy: -571.599 Base-Backbone interact. energy: -0.831 local terms energy: -626.024671 where: bonds (distance) C4'-P energy: -125.351 bonds (distance) P-C4' energy: -151.481 flat angles C4'-P-C4' energy: -121.850 flat angles P-C4'-P energy: -94.868 tors. eta vs tors. theta energy: -132.475 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: 9, replica: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -1301.996373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.996373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.730995 (E_RNA) where: Base-Base interactions energy: -773.115 where: short stacking energy: -390.143 Base-Backbone interact. energy: -0.380 local terms energy: -530.236401 where: bonds (distance) C4'-P energy: -130.536 bonds (distance) P-C4' energy: -146.202 flat angles C4'-P-C4' energy: -116.838 flat angles P-C4'-P energy: -73.990 tors. eta vs tors. theta energy: -62.671 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -1239.525927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.525927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.727982 (E_RNA) where: Base-Base interactions energy: -733.497 where: short stacking energy: -363.728 Base-Backbone interact. energy: 1.640 local terms energy: -509.870772 where: bonds (distance) C4'-P energy: -132.963 bonds (distance) P-C4' energy: -132.476 flat angles C4'-P-C4' energy: -118.756 flat angles P-C4'-P energy: -74.845 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -3016.672385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3016.672385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3016.861104 (E_RNA) where: Base-Base interactions energy: -2110.955 where: short stacking energy: -912.615 Base-Backbone interact. energy: -4.764 local terms energy: -901.142132 where: bonds (distance) C4'-P energy: -166.771 bonds (distance) P-C4' energy: -167.767 flat angles C4'-P-C4' energy: -187.077 flat angles P-C4'-P energy: -123.805 tors. eta vs tors. theta energy: -255.722 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: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -2806.757382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.757382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.883995 (E_RNA) where: Base-Base interactions energy: -1933.008 where: short stacking energy: -847.372 Base-Backbone interact. energy: -2.433 local terms energy: -871.443422 where: bonds (distance) C4'-P energy: -155.052 bonds (distance) P-C4' energy: -169.431 flat angles C4'-P-C4' energy: -191.448 flat angles P-C4'-P energy: -125.578 tors. eta vs tors. theta energy: -229.934 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -2771.710178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.710178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.917434 (E_RNA) where: Base-Base interactions energy: -1879.034 where: short stacking energy: -853.498 Base-Backbone interact. energy: 0.735 local terms energy: -893.618697 where: bonds (distance) C4'-P energy: -175.266 bonds (distance) P-C4' energy: -165.600 flat angles C4'-P-C4' energy: -176.090 flat angles P-C4'-P energy: -126.470 tors. eta vs tors. theta energy: -250.193 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: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -2659.023118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.023118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.983475 (E_RNA) where: Base-Base interactions energy: -1853.109 where: short stacking energy: -797.321 Base-Backbone interact. energy: -2.751 local terms energy: -804.124250 where: bonds (distance) C4'-P energy: -138.796 bonds (distance) P-C4' energy: -160.548 flat angles C4'-P-C4' energy: -191.779 flat angles P-C4'-P energy: -103.184 tors. eta vs tors. theta energy: -209.818 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: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -2459.348292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.348292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.923774 (E_RNA) where: Base-Base interactions energy: -1676.931 where: short stacking energy: -745.540 Base-Backbone interact. energy: 0.080 local terms energy: -784.072708 where: bonds (distance) C4'-P energy: -141.472 bonds (distance) P-C4' energy: -150.939 flat angles C4'-P-C4' energy: -181.205 flat angles P-C4'-P energy: -118.374 tors. eta vs tors. theta energy: -192.082 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -2388.012711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.012711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.454415 (E_RNA) where: Base-Base interactions energy: -1657.028 where: short stacking energy: -704.769 Base-Backbone interact. energy: 1.856 local terms energy: -734.282271 where: bonds (distance) C4'-P energy: -119.917 bonds (distance) P-C4' energy: -150.711 flat angles C4'-P-C4' energy: -175.241 flat angles P-C4'-P energy: -105.572 tors. eta vs tors. theta energy: -182.841 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: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -2234.241372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.241372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.942485 (E_RNA) where: Base-Base interactions energy: -1525.725 where: short stacking energy: -651.902 Base-Backbone interact. energy: -2.343 local terms energy: -706.874026 where: bonds (distance) C4'-P energy: -129.687 bonds (distance) P-C4' energy: -140.677 flat angles C4'-P-C4' energy: -152.835 flat angles P-C4'-P energy: -111.676 tors. eta vs tors. theta energy: -171.998 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: 237 Temperature: 1.250000 Total energy: -1952.690313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.690313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.916514 (E_RNA) where: Base-Base interactions energy: -1315.092 where: short stacking energy: -581.191 Base-Backbone interact. energy: 0.250 local terms energy: -638.074214 where: bonds (distance) C4'-P energy: -121.202 bonds (distance) P-C4' energy: -147.497 flat angles C4'-P-C4' energy: -152.439 flat angles P-C4'-P energy: -89.908 tors. eta vs tors. theta energy: -127.029 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: 9, replica: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1369.144587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.144587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.109044 (E_RNA) where: Base-Base interactions energy: -807.100 where: short stacking energy: -407.256 Base-Backbone interact. energy: 2.749 local terms energy: -565.758034 where: bonds (distance) C4'-P energy: -134.665 bonds (distance) P-C4' energy: -134.972 flat angles C4'-P-C4' energy: -150.735 flat angles P-C4'-P energy: -81.499 tors. eta vs tors. theta energy: -63.887 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: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1282.086309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.086309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.918343 (E_RNA) where: Base-Base interactions energy: -771.132 where: short stacking energy: -370.524 Base-Backbone interact. energy: -2.327 local terms energy: -510.458797 where: bonds (distance) C4'-P energy: -127.081 bonds (distance) P-C4' energy: -152.817 flat angles C4'-P-C4' energy: -119.015 flat angles P-C4'-P energy: -86.006 tors. eta vs tors. theta energy: -25.540 Dist. restrs. and SS energy: 1.832 (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: 238 Temperature: 0.900000 Total energy: -2998.660839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2998.660839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2998.827945 (E_RNA) where: Base-Base interactions energy: -2088.551 where: short stacking energy: -900.163 Base-Backbone interact. energy: -1.647 local terms energy: -908.629658 where: bonds (distance) C4'-P energy: -168.901 bonds (distance) P-C4' energy: -170.254 flat angles C4'-P-C4' energy: -187.376 flat angles P-C4'-P energy: -132.274 tors. eta vs tors. theta energy: -249.825 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: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -2862.133374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2862.133374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2862.355088 (E_RNA) where: Base-Base interactions energy: -2020.751 where: short stacking energy: -891.173 Base-Backbone interact. energy: -3.633 local terms energy: -837.971166 where: bonds (distance) C4'-P energy: -115.246 bonds (distance) P-C4' energy: -164.266 flat angles C4'-P-C4' energy: -193.663 flat angles P-C4'-P energy: -130.403 tors. eta vs tors. theta energy: -234.394 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: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -2729.127093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.127093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.757505 (E_RNA) where: Base-Base interactions energy: -1907.301 where: short stacking energy: -799.279 Base-Backbone interact. energy: -3.361 local terms energy: -819.094878 where: bonds (distance) C4'-P energy: -148.199 bonds (distance) P-C4' energy: -150.048 flat angles C4'-P-C4' energy: -176.486 flat angles P-C4'-P energy: -118.859 tors. eta vs tors. theta energy: -225.502 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: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -2671.205586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.205586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.705919 (E_RNA) where: Base-Base interactions energy: -1855.459 where: short stacking energy: -795.842 Base-Backbone interact. energy: -2.465 local terms energy: -813.781846 where: bonds (distance) C4'-P energy: -141.052 bonds (distance) P-C4' energy: -148.185 flat angles C4'-P-C4' energy: -188.023 flat angles P-C4'-P energy: -115.739 tors. eta vs tors. theta energy: -220.783 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: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -2446.262669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.262669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.896000 (E_RNA) where: Base-Base interactions energy: -1715.671 where: short stacking energy: -749.857 Base-Backbone interact. energy: -5.052 local terms energy: -726.173194 where: bonds (distance) C4'-P energy: -117.888 bonds (distance) P-C4' energy: -134.729 flat angles C4'-P-C4' energy: -159.049 flat angles P-C4'-P energy: -113.588 tors. eta vs tors. theta energy: -200.919 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: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -2379.134505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.134505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.908240 (E_RNA) where: Base-Base interactions energy: -1598.931 where: short stacking energy: -706.815 Base-Backbone interact. energy: 0.793 local terms energy: -781.770366 where: bonds (distance) C4'-P energy: -164.195 bonds (distance) P-C4' energy: -151.564 flat angles C4'-P-C4' energy: -160.176 flat angles P-C4'-P energy: -94.387 tors. eta vs tors. theta energy: -211.448 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: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -2220.390311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.390311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.963418 (E_RNA) where: Base-Base interactions energy: -1517.212 where: short stacking energy: -656.553 Base-Backbone interact. energy: -0.564 local terms energy: -703.186500 where: bonds (distance) C4'-P energy: -130.700 bonds (distance) P-C4' energy: -119.908 flat angles C4'-P-C4' energy: -180.594 flat angles P-C4'-P energy: -101.137 tors. eta vs tors. theta energy: -170.848 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: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1989.929195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.929195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.937909 (E_RNA) where: Base-Base interactions energy: -1334.962 where: short stacking energy: -585.281 Base-Backbone interact. energy: -1.188 local terms energy: -655.787528 where: bonds (distance) C4'-P energy: -125.525 bonds (distance) P-C4' energy: -145.181 flat angles C4'-P-C4' energy: -151.150 flat angles P-C4'-P energy: -90.763 tors. eta vs tors. theta energy: -143.168 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1397.854608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.854608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.327961 (E_RNA) where: Base-Base interactions energy: -877.320 where: short stacking energy: -456.949 Base-Backbone interact. energy: -2.661 local terms energy: -519.346687 where: bonds (distance) C4'-P energy: -130.452 bonds (distance) P-C4' energy: -126.442 flat angles C4'-P-C4' energy: -121.933 flat angles P-C4'-P energy: -74.659 tors. eta vs tors. theta energy: -65.860 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: 10, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1237.229532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.229532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.771866 (E_RNA) where: Base-Base interactions energy: -749.658 where: short stacking energy: -368.119 Base-Backbone interact. energy: 1.795 local terms energy: -489.909248 where: bonds (distance) C4'-P energy: -125.000 bonds (distance) P-C4' energy: -141.763 flat angles C4'-P-C4' energy: -99.568 flat angles P-C4'-P energy: -86.769 tors. eta vs tors. theta energy: -36.809 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: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -3004.457859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3004.457859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3004.863916 (E_RNA) where: Base-Base interactions energy: -2099.684 where: short stacking energy: -871.957 Base-Backbone interact. energy: -3.462 local terms energy: -901.717874 where: bonds (distance) C4'-P energy: -158.249 bonds (distance) P-C4' energy: -159.511 flat angles C4'-P-C4' energy: -195.017 flat angles P-C4'-P energy: -142.951 tors. eta vs tors. theta energy: -245.990 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: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -2865.575205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2865.575205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2865.813283 (E_RNA) where: Base-Base interactions energy: -1997.281 where: short stacking energy: -870.221 Base-Backbone interact. energy: -6.155 local terms energy: -862.377661 where: bonds (distance) C4'-P energy: -152.445 bonds (distance) P-C4' energy: -166.191 flat angles C4'-P-C4' energy: -180.770 flat angles P-C4'-P energy: -131.380 tors. eta vs tors. theta energy: -231.592 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: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -2742.938410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.938410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.516466 (E_RNA) where: Base-Base interactions energy: -1903.420 where: short stacking energy: -842.965 Base-Backbone interact. energy: -2.850 local terms energy: -837.246203 where: bonds (distance) C4'-P energy: -161.978 bonds (distance) P-C4' energy: -154.822 flat angles C4'-P-C4' energy: -183.606 flat angles P-C4'-P energy: -106.613 tors. eta vs tors. theta energy: -230.227 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: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -2595.618257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.618257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.202396 (E_RNA) where: Base-Base interactions energy: -1793.607 where: short stacking energy: -804.484 Base-Backbone interact. energy: -4.827 local terms energy: -797.768462 where: bonds (distance) C4'-P energy: -147.060 bonds (distance) P-C4' energy: -140.429 flat angles C4'-P-C4' energy: -162.187 flat angles P-C4'-P energy: -120.427 tors. eta vs tors. theta energy: -227.665 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: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -2445.246272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.246272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.962425 (E_RNA) where: Base-Base interactions energy: -1676.551 where: short stacking energy: -725.431 Base-Backbone interact. energy: -3.060 local terms energy: -766.351678 where: bonds (distance) C4'-P energy: -140.867 bonds (distance) P-C4' energy: -142.133 flat angles C4'-P-C4' energy: -167.161 flat angles P-C4'-P energy: -117.061 tors. eta vs tors. theta energy: -199.129 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: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -2346.912178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.912178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.344655 (E_RNA) where: Base-Base interactions energy: -1567.050 where: short stacking energy: -713.224 Base-Backbone interact. energy: -0.898 local terms energy: -779.396474 where: bonds (distance) C4'-P energy: -127.028 bonds (distance) P-C4' energy: -151.006 flat angles C4'-P-C4' energy: -170.143 flat angles P-C4'-P energy: -116.752 tors. eta vs tors. theta energy: -214.467 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: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -2183.948627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.948627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.976261 (E_RNA) where: Base-Base interactions energy: -1500.179 where: short stacking energy: -644.316 Base-Backbone interact. energy: 2.803 local terms energy: -687.600454 where: bonds (distance) C4'-P energy: -132.059 bonds (distance) P-C4' energy: -129.708 flat angles C4'-P-C4' energy: -161.833 flat angles P-C4'-P energy: -108.906 tors. eta vs tors. theta energy: -155.095 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: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1918.808245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.808245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.048151 (E_RNA) where: Base-Base interactions energy: -1253.717 where: short stacking energy: -573.401 Base-Backbone interact. energy: 2.262 local terms energy: -667.592611 where: bonds (distance) C4'-P energy: -156.964 bonds (distance) P-C4' energy: -131.330 flat angles C4'-P-C4' energy: -139.560 flat angles P-C4'-P energy: -108.617 tors. eta vs tors. theta energy: -131.121 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: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1317.908733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.908733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.453184 (E_RNA) where: Base-Base interactions energy: -797.964 where: short stacking energy: -405.674 Base-Backbone interact. energy: 1.550 local terms energy: -522.039799 where: bonds (distance) C4'-P energy: -132.438 bonds (distance) P-C4' energy: -130.280 flat angles C4'-P-C4' energy: -139.076 flat angles P-C4'-P energy: -57.690 tors. eta vs tors. theta energy: -62.557 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: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -1287.737581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.737581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.447378 (E_RNA) where: Base-Base interactions energy: -772.864 where: short stacking energy: -384.444 Base-Backbone interact. energy: -2.781 local terms energy: -512.802328 where: bonds (distance) C4'-P energy: -155.971 bonds (distance) P-C4' energy: -135.217 flat angles C4'-P-C4' energy: -122.821 flat angles P-C4'-P energy: -51.732 tors. eta vs tors. theta energy: -47.061 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: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -2996.506231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2996.506231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2996.846803 (E_RNA) where: Base-Base interactions energy: -2091.476 where: short stacking energy: -902.755 Base-Backbone interact. energy: -1.675 local terms energy: -903.695136 where: bonds (distance) C4'-P energy: -155.770 bonds (distance) P-C4' energy: -178.309 flat angles C4'-P-C4' energy: -203.315 flat angles P-C4'-P energy: -120.863 tors. eta vs tors. theta energy: -245.438 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: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -2835.539900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2835.539900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2835.691443 (E_RNA) where: Base-Base interactions energy: -1965.143 where: short stacking energy: -833.092 Base-Backbone interact. energy: -5.896 local terms energy: -864.652032 where: bonds (distance) C4'-P energy: -155.648 bonds (distance) P-C4' energy: -162.075 flat angles C4'-P-C4' energy: -187.554 flat angles P-C4'-P energy: -127.712 tors. eta vs tors. theta energy: -231.663 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -2749.799238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2749.799238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.427931 (E_RNA) where: Base-Base interactions energy: -1886.854 where: short stacking energy: -831.392 Base-Backbone interact. energy: -2.289 local terms energy: -861.284834 where: bonds (distance) C4'-P energy: -181.713 bonds (distance) P-C4' energy: -147.233 flat angles C4'-P-C4' energy: -159.560 flat angles P-C4'-P energy: -124.257 tors. eta vs tors. theta energy: -248.521 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: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -2642.994071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.994071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.262364 (E_RNA) where: Base-Base interactions energy: -1835.821 where: short stacking energy: -791.366 Base-Backbone interact. energy: -0.799 local terms energy: -806.642473 where: bonds (distance) C4'-P energy: -144.126 bonds (distance) P-C4' energy: -152.946 flat angles C4'-P-C4' energy: -172.132 flat angles P-C4'-P energy: -117.508 tors. eta vs tors. theta energy: -219.930 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: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -2446.165753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.165753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.302338 (E_RNA) where: Base-Base interactions energy: -1720.295 where: short stacking energy: -720.166 Base-Backbone interact. energy: -3.297 local terms energy: -723.710345 where: bonds (distance) C4'-P energy: -123.999 bonds (distance) P-C4' energy: -141.218 flat angles C4'-P-C4' energy: -167.176 flat angles P-C4'-P energy: -110.528 tors. eta vs tors. theta energy: -180.789 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: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -2254.949111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.949111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.585908 (E_RNA) where: Base-Base interactions energy: -1513.674 where: short stacking energy: -707.868 Base-Backbone interact. energy: -4.376 local terms energy: -737.536287 where: bonds (distance) C4'-P energy: -145.092 bonds (distance) P-C4' energy: -140.082 flat angles C4'-P-C4' energy: -159.991 flat angles P-C4'-P energy: -112.183 tors. eta vs tors. theta energy: -180.189 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: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -2203.965940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.965940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.476134 (E_RNA) where: Base-Base interactions energy: -1523.153 where: short stacking energy: -669.681 Base-Backbone interact. energy: 1.240 local terms energy: -682.562972 where: bonds (distance) C4'-P energy: -125.320 bonds (distance) P-C4' energy: -144.412 flat angles C4'-P-C4' energy: -146.950 flat angles P-C4'-P energy: -92.397 tors. eta vs tors. theta energy: -173.485 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: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1922.952243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.952243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.851949 (E_RNA) where: Base-Base interactions energy: -1251.200 where: short stacking energy: -547.650 Base-Backbone interact. energy: -3.495 local terms energy: -669.156417 where: bonds (distance) C4'-P energy: -125.084 bonds (distance) P-C4' energy: -156.342 flat angles C4'-P-C4' energy: -159.383 flat angles P-C4'-P energy: -91.977 tors. eta vs tors. theta energy: -136.371 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: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1373.057193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.057193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.791479 (E_RNA) where: Base-Base interactions energy: -890.768 where: short stacking energy: -406.730 Base-Backbone interact. energy: 5.910 local terms energy: -489.933588 where: bonds (distance) C4'-P energy: -111.124 bonds (distance) P-C4' energy: -131.366 flat angles C4'-P-C4' energy: -122.048 flat angles P-C4'-P energy: -90.031 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -1219.799023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.799023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.184693 (E_RNA) where: Base-Base interactions energy: -734.852 where: short stacking energy: -361.395 Base-Backbone interact. energy: 0.576 local terms energy: -485.908070 where: bonds (distance) C4'-P energy: -128.111 bonds (distance) P-C4' energy: -126.227 flat angles C4'-P-C4' energy: -120.028 flat angles P-C4'-P energy: -81.221 tors. eta vs tors. theta energy: -30.320 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: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -2989.499893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2989.499893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2990.115398 (E_RNA) where: Base-Base interactions energy: -2096.097 where: short stacking energy: -914.888 Base-Backbone interact. energy: -2.172 local terms energy: -891.845529 where: bonds (distance) C4'-P energy: -167.028 bonds (distance) P-C4' energy: -161.516 flat angles C4'-P-C4' energy: -188.199 flat angles P-C4'-P energy: -134.185 tors. eta vs tors. theta energy: -240.917 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -2829.732841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2829.732841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.072128 (E_RNA) where: Base-Base interactions energy: -1952.080 where: short stacking energy: -840.915 Base-Backbone interact. energy: -6.064 local terms energy: -871.928770 where: bonds (distance) C4'-P energy: -159.251 bonds (distance) P-C4' energy: -157.381 flat angles C4'-P-C4' energy: -188.597 flat angles P-C4'-P energy: -128.186 tors. eta vs tors. theta energy: -238.515 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: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -2751.882533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.882533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.277828 (E_RNA) where: Base-Base interactions energy: -1911.840 where: short stacking energy: -805.563 Base-Backbone interact. energy: -1.719 local terms energy: -838.718537 where: bonds (distance) C4'-P energy: -152.085 bonds (distance) P-C4' energy: -161.130 flat angles C4'-P-C4' energy: -174.381 flat angles P-C4'-P energy: -121.223 tors. eta vs tors. theta energy: -229.899 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: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -2614.519900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2614.519900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.743601 (E_RNA) where: Base-Base interactions energy: -1829.095 where: short stacking energy: -797.474 Base-Backbone interact. energy: -2.910 local terms energy: -783.739133 where: bonds (distance) C4'-P energy: -158.784 bonds (distance) P-C4' energy: -136.450 flat angles C4'-P-C4' energy: -154.651 flat angles P-C4'-P energy: -116.801 tors. eta vs tors. theta energy: -217.052 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -2467.232467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.232467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.416389 (E_RNA) where: Base-Base interactions energy: -1705.004 where: short stacking energy: -753.497 Base-Backbone interact. energy: -2.929 local terms energy: -759.483185 where: bonds (distance) C4'-P energy: -154.091 bonds (distance) P-C4' energy: -148.088 flat angles C4'-P-C4' energy: -163.185 flat angles P-C4'-P energy: -95.986 tors. eta vs tors. theta energy: -198.134 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: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -2223.110998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.110998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.807917 (E_RNA) where: Base-Base interactions energy: -1467.709 where: short stacking energy: -705.808 Base-Backbone interact. energy: -0.428 local terms energy: -755.670853 where: bonds (distance) C4'-P energy: -142.450 bonds (distance) P-C4' energy: -133.145 flat angles C4'-P-C4' energy: -171.795 flat angles P-C4'-P energy: -112.042 tors. eta vs tors. theta energy: -196.239 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: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -2252.302667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.302667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.415206 (E_RNA) where: Base-Base interactions energy: -1543.989 where: short stacking energy: -676.989 Base-Backbone interact. energy: -3.891 local terms energy: -705.534462 where: bonds (distance) C4'-P energy: -141.423 bonds (distance) P-C4' energy: -133.338 flat angles C4'-P-C4' energy: -150.604 flat angles P-C4'-P energy: -103.061 tors. eta vs tors. theta energy: -177.108 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: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1925.415548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.415548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.972812 (E_RNA) where: Base-Base interactions energy: -1299.083 where: short stacking energy: -565.003 Base-Backbone interact. energy: 0.027 local terms energy: -626.916587 where: bonds (distance) C4'-P energy: -122.049 bonds (distance) P-C4' energy: -109.019 flat angles C4'-P-C4' energy: -155.396 flat angles P-C4'-P energy: -105.044 tors. eta vs tors. theta energy: -135.409 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: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -1341.798483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.798483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.699505 (E_RNA) where: Base-Base interactions energy: -800.629 where: short stacking energy: -419.436 Base-Backbone interact. energy: -1.481 local terms energy: -540.588946 where: bonds (distance) C4'-P energy: -146.774 bonds (distance) P-C4' energy: -121.557 flat angles C4'-P-C4' energy: -136.970 flat angles P-C4'-P energy: -72.456 tors. eta vs tors. theta energy: -62.832 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: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1283.043727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.043727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.504599 (E_RNA) where: Base-Base interactions energy: -758.178 where: short stacking energy: -406.637 Base-Backbone interact. energy: 1.741 local terms energy: -528.068160 where: bonds (distance) C4'-P energy: -125.487 bonds (distance) P-C4' energy: -126.202 flat angles C4'-P-C4' energy: -135.227 flat angles P-C4'-P energy: -73.077 tors. eta vs tors. theta energy: -68.075 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -3017.943035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3017.943035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3018.167303 (E_RNA) where: Base-Base interactions energy: -2117.065 where: short stacking energy: -927.609 Base-Backbone interact. energy: -4.167 local terms energy: -896.935242 where: bonds (distance) C4'-P energy: -176.849 bonds (distance) P-C4' energy: -168.409 flat angles C4'-P-C4' energy: -184.303 flat angles P-C4'-P energy: -115.110 tors. eta vs tors. theta energy: -252.265 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: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -2871.993260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2871.993260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2872.820154 (E_RNA) where: Base-Base interactions energy: -2006.538 where: short stacking energy: -870.984 Base-Backbone interact. energy: 1.918 local terms energy: -868.199614 where: bonds (distance) C4'-P energy: -154.476 bonds (distance) P-C4' energy: -155.052 flat angles C4'-P-C4' energy: -198.265 flat angles P-C4'-P energy: -127.237 tors. eta vs tors. theta energy: -233.170 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: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -2761.014809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.014809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.224254 (E_RNA) where: Base-Base interactions energy: -1905.821 where: short stacking energy: -814.489 Base-Backbone interact. energy: -2.233 local terms energy: -853.170136 where: bonds (distance) C4'-P energy: -170.204 bonds (distance) P-C4' energy: -161.613 flat angles C4'-P-C4' energy: -172.794 flat angles P-C4'-P energy: -119.229 tors. eta vs tors. theta energy: -229.331 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: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -2607.064688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.064688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.844638 (E_RNA) where: Base-Base interactions energy: -1819.161 where: short stacking energy: -806.799 Base-Backbone interact. energy: 3.287 local terms energy: -791.970700 where: bonds (distance) C4'-P energy: -147.512 bonds (distance) P-C4' energy: -158.089 flat angles C4'-P-C4' energy: -166.403 flat angles P-C4'-P energy: -113.600 tors. eta vs tors. theta energy: -206.367 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: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -2511.658093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.658093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.697861 (E_RNA) where: Base-Base interactions energy: -1723.857 where: short stacking energy: -745.545 Base-Backbone interact. energy: -0.804 local terms energy: -788.036642 where: bonds (distance) C4'-P energy: -163.180 bonds (distance) P-C4' energy: -149.483 flat angles C4'-P-C4' energy: -175.928 flat angles P-C4'-P energy: -102.222 tors. eta vs tors. theta energy: -197.224 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: 6, replica: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -2238.632468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.632468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.557726 (E_RNA) where: Base-Base interactions energy: -1519.340 where: short stacking energy: -683.336 Base-Backbone interact. energy: -0.345 local terms energy: -719.873261 where: bonds (distance) C4'-P energy: -119.674 bonds (distance) P-C4' energy: -148.748 flat angles C4'-P-C4' energy: -155.999 flat angles P-C4'-P energy: -113.926 tors. eta vs tors. theta energy: -181.526 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: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -2249.365996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.365996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.727951 (E_RNA) where: Base-Base interactions energy: -1549.889 where: short stacking energy: -676.561 Base-Backbone interact. energy: -0.531 local terms energy: -699.308650 where: bonds (distance) C4'-P energy: -105.608 bonds (distance) P-C4' energy: -148.578 flat angles C4'-P-C4' energy: -157.145 flat angles P-C4'-P energy: -115.611 tors. eta vs tors. theta energy: -172.367 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: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1804.998180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.998180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.810141 (E_RNA) where: Base-Base interactions energy: -1201.469 where: short stacking energy: -523.976 Base-Backbone interact. energy: -2.639 local terms energy: -601.702367 where: bonds (distance) C4'-P energy: -139.023 bonds (distance) P-C4' energy: -118.461 flat angles C4'-P-C4' energy: -150.716 flat angles P-C4'-P energy: -85.541 tors. eta vs tors. theta energy: -107.962 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: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1393.902488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.902488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.534605 (E_RNA) where: Base-Base interactions energy: -894.616 where: short stacking energy: -417.297 Base-Backbone interact. energy: 1.721 local terms energy: -502.639407 where: bonds (distance) C4'-P energy: -121.026 bonds (distance) P-C4' energy: -136.325 flat angles C4'-P-C4' energy: -119.699 flat angles P-C4'-P energy: -54.305 tors. eta vs tors. theta energy: -71.284 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: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1233.530698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.530698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.752767 (E_RNA) where: Base-Base interactions energy: -720.442 where: short stacking energy: -350.174 Base-Backbone interact. energy: -1.001 local terms energy: -512.310382 where: bonds (distance) C4'-P energy: -133.753 bonds (distance) P-C4' energy: -127.609 flat angles C4'-P-C4' energy: -132.443 flat angles P-C4'-P energy: -78.167 tors. eta vs tors. theta energy: -40.337 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: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -3009.016260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3009.016260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3009.263328 (E_RNA) where: Base-Base interactions energy: -2113.388 where: short stacking energy: -921.570 Base-Backbone interact. energy: -3.382 local terms energy: -892.493544 where: bonds (distance) C4'-P energy: -159.033 bonds (distance) P-C4' energy: -170.102 flat angles C4'-P-C4' energy: -186.441 flat angles P-C4'-P energy: -126.999 tors. eta vs tors. theta energy: -249.918 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: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -2821.326219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2821.326219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.970847 (E_RNA) where: Base-Base interactions energy: -1966.425 where: short stacking energy: -854.792 Base-Backbone interact. energy: -2.598 local terms energy: -852.948591 where: bonds (distance) C4'-P energy: -143.972 bonds (distance) P-C4' energy: -176.712 flat angles C4'-P-C4' energy: -187.468 flat angles P-C4'-P energy: -117.924 tors. eta vs tors. theta energy: -226.873 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: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -2778.628120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.628120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.942740 (E_RNA) where: Base-Base interactions energy: -1912.000 where: short stacking energy: -827.850 Base-Backbone interact. energy: -4.063 local terms energy: -862.880252 where: bonds (distance) C4'-P energy: -165.330 bonds (distance) P-C4' energy: -162.745 flat angles C4'-P-C4' energy: -182.349 flat angles P-C4'-P energy: -113.792 tors. eta vs tors. theta energy: -238.663 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: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -2651.028937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.028937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.366223 (E_RNA) where: Base-Base interactions energy: -1842.875 where: short stacking energy: -782.569 Base-Backbone interact. energy: -5.274 local terms energy: -803.218116 where: bonds (distance) C4'-P energy: -156.297 bonds (distance) P-C4' energy: -150.070 flat angles C4'-P-C4' energy: -167.288 flat angles P-C4'-P energy: -110.709 tors. eta vs tors. theta energy: -218.853 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: 5, replica: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -2482.450949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.450949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.871140 (E_RNA) where: Base-Base interactions energy: -1693.807 where: short stacking energy: -742.090 Base-Backbone interact. energy: -3.740 local terms energy: -785.324334 where: bonds (distance) C4'-P energy: -134.202 bonds (distance) P-C4' energy: -168.192 flat angles C4'-P-C4' energy: -178.427 flat angles P-C4'-P energy: -112.338 tors. eta vs tors. theta energy: -192.166 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: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -2280.302534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.302534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.227646 (E_RNA) where: Base-Base interactions energy: -1574.608 where: short stacking energy: -685.792 Base-Backbone interact. energy: -1.985 local terms energy: -704.634813 where: bonds (distance) C4'-P energy: -133.723 bonds (distance) P-C4' energy: -150.148 flat angles C4'-P-C4' energy: -150.890 flat angles P-C4'-P energy: -100.333 tors. eta vs tors. theta energy: -169.540 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: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -2136.867750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.867750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.340715 (E_RNA) where: Base-Base interactions energy: -1391.794 where: short stacking energy: -631.915 Base-Backbone interact. energy: -2.495 local terms energy: -743.051578 where: bonds (distance) C4'-P energy: -146.912 bonds (distance) P-C4' energy: -149.895 flat angles C4'-P-C4' energy: -180.828 flat angles P-C4'-P energy: -103.506 tors. eta vs tors. theta energy: -161.911 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: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1832.429856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.429856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.085398 (E_RNA) where: Base-Base interactions energy: -1184.845 where: short stacking energy: -533.555 Base-Backbone interact. energy: -3.985 local terms energy: -644.255559 where: bonds (distance) C4'-P energy: -141.515 bonds (distance) P-C4' energy: -126.206 flat angles C4'-P-C4' energy: -151.752 flat angles P-C4'-P energy: -101.342 tors. eta vs tors. theta energy: -123.440 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: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1363.062727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.062727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.091932 (E_RNA) where: Base-Base interactions energy: -837.647 where: short stacking energy: -398.943 Base-Backbone interact. energy: -3.049 local terms energy: -523.395487 where: bonds (distance) C4'-P energy: -134.975 bonds (distance) P-C4' energy: -116.372 flat angles C4'-P-C4' energy: -136.189 flat angles P-C4'-P energy: -79.909 tors. eta vs tors. theta energy: -55.951 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: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -1235.034403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.034403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.784075 (E_RNA) where: Base-Base interactions energy: -734.953 where: short stacking energy: -362.818 Base-Backbone interact. energy: 8.371 local terms energy: -509.202036 where: bonds (distance) C4'-P energy: -122.665 bonds (distance) P-C4' energy: -134.927 flat angles C4'-P-C4' energy: -135.953 flat angles P-C4'-P energy: -66.042 tors. eta vs tors. theta energy: -49.614 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: 1, replica: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -2971.297170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2971.297170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2972.051130 (E_RNA) where: Base-Base interactions energy: -2098.723 where: short stacking energy: -888.449 Base-Backbone interact. energy: -1.990 local terms energy: -871.338080 where: bonds (distance) C4'-P energy: -159.728 bonds (distance) P-C4' energy: -159.307 flat angles C4'-P-C4' energy: -191.298 flat angles P-C4'-P energy: -121.729 tors. eta vs tors. theta energy: -239.276 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: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -2868.387727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2868.387727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2868.576147 (E_RNA) where: Base-Base interactions energy: -1976.557 where: short stacking energy: -863.685 Base-Backbone interact. energy: -1.230 local terms energy: -890.789388 where: bonds (distance) C4'-P energy: -166.864 bonds (distance) P-C4' energy: -172.936 flat angles C4'-P-C4' energy: -191.993 flat angles P-C4'-P energy: -111.953 tors. eta vs tors. theta energy: -247.043 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: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -2785.885351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.885351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.236121 (E_RNA) where: Base-Base interactions energy: -1942.052 where: short stacking energy: -833.825 Base-Backbone interact. energy: -3.298 local terms energy: -840.885564 where: bonds (distance) C4'-P energy: -147.778 bonds (distance) P-C4' energy: -161.020 flat angles C4'-P-C4' energy: -173.510 flat angles P-C4'-P energy: -124.840 tors. eta vs tors. theta energy: -233.738 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: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -2635.492851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.492851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.253008 (E_RNA) where: Base-Base interactions energy: -1831.881 where: short stacking energy: -798.260 Base-Backbone interact. energy: -1.005 local terms energy: -803.367110 where: bonds (distance) C4'-P energy: -124.383 bonds (distance) P-C4' energy: -159.652 flat angles C4'-P-C4' energy: -179.381 flat angles P-C4'-P energy: -116.918 tors. eta vs tors. theta energy: -223.032 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: 5, replica: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -2456.208144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.208144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.480126 (E_RNA) where: Base-Base interactions energy: -1713.086 where: short stacking energy: -732.069 Base-Backbone interact. energy: 5.631 local terms energy: -749.025084 where: bonds (distance) C4'-P energy: -143.071 bonds (distance) P-C4' energy: -142.771 flat angles C4'-P-C4' energy: -162.538 flat angles P-C4'-P energy: -103.737 tors. eta vs tors. theta energy: -196.909 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: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -2248.312209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.312209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.673696 (E_RNA) where: Base-Base interactions energy: -1563.819 where: short stacking energy: -678.350 Base-Backbone interact. energy: -3.845 local terms energy: -681.009997 where: bonds (distance) C4'-P energy: -126.083 bonds (distance) P-C4' energy: -124.423 flat angles C4'-P-C4' energy: -160.043 flat angles P-C4'-P energy: -101.841 tors. eta vs tors. theta energy: -168.620 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: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -2077.535858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.535858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.695383 (E_RNA) where: Base-Base interactions energy: -1404.301 where: short stacking energy: -658.146 Base-Backbone interact. energy: -0.583 local terms energy: -673.811128 where: bonds (distance) C4'-P energy: -114.462 bonds (distance) P-C4' energy: -130.140 flat angles C4'-P-C4' energy: -159.294 flat angles P-C4'-P energy: -98.727 tors. eta vs tors. theta energy: -171.188 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: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1845.968288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.968288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.021203 (E_RNA) where: Base-Base interactions energy: -1211.925 where: short stacking energy: -524.582 Base-Backbone interact. energy: -3.206 local terms energy: -631.890464 where: bonds (distance) C4'-P energy: -145.037 bonds (distance) P-C4' energy: -136.127 flat angles C4'-P-C4' energy: -151.741 flat angles P-C4'-P energy: -81.028 tors. eta vs tors. theta energy: -117.957 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: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -1364.693537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.693537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.154940 (E_RNA) where: Base-Base interactions energy: -835.195 where: short stacking energy: -394.769 Base-Backbone interact. energy: -4.842 local terms energy: -525.117698 where: bonds (distance) C4'-P energy: -115.852 bonds (distance) P-C4' energy: -144.078 flat angles C4'-P-C4' energy: -143.003 flat angles P-C4'-P energy: -77.479 tors. eta vs tors. theta energy: -44.705 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: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1262.501064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.501064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.826822 (E_RNA) where: Base-Base interactions energy: -758.999 where: short stacking energy: -369.131 Base-Backbone interact. energy: -1.558 local terms energy: -503.270183 where: bonds (distance) C4'-P energy: -111.425 bonds (distance) P-C4' energy: -116.273 flat angles C4'-P-C4' energy: -139.393 flat angles P-C4'-P energy: -88.115 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -2990.204722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2990.204722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2990.866411 (E_RNA) where: Base-Base interactions energy: -2076.475 where: short stacking energy: -915.443 Base-Backbone interact. energy: -3.645 local terms energy: -910.746428 where: bonds (distance) C4'-P energy: -167.038 bonds (distance) P-C4' energy: -157.510 flat angles C4'-P-C4' energy: -206.763 flat angles P-C4'-P energy: -131.736 tors. eta vs tors. theta energy: -247.700 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: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -2868.028692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2868.028692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2869.152015 (E_RNA) where: Base-Base interactions energy: -2000.376 where: short stacking energy: -881.298 Base-Backbone interact. energy: -2.787 local terms energy: -865.988203 where: bonds (distance) C4'-P energy: -161.724 bonds (distance) P-C4' energy: -151.177 flat angles C4'-P-C4' energy: -196.853 flat angles P-C4'-P energy: -107.287 tors. eta vs tors. theta energy: -248.948 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: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -2752.285974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.285974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.718133 (E_RNA) where: Base-Base interactions energy: -1932.439 where: short stacking energy: -814.397 Base-Backbone interact. energy: -3.126 local terms energy: -817.152874 where: bonds (distance) C4'-P energy: -143.341 bonds (distance) P-C4' energy: -148.212 flat angles C4'-P-C4' energy: -182.653 flat angles P-C4'-P energy: -116.667 tors. eta vs tors. theta energy: -226.280 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: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -2595.313207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.313207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.755940 (E_RNA) where: Base-Base interactions energy: -1786.006 where: short stacking energy: -791.188 Base-Backbone interact. energy: -2.163 local terms energy: -807.587137 where: bonds (distance) C4'-P energy: -153.937 bonds (distance) P-C4' energy: -145.296 flat angles C4'-P-C4' energy: -180.054 flat angles P-C4'-P energy: -106.010 tors. eta vs tors. theta energy: -222.290 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: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -2491.429394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.429394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.381509 (E_RNA) where: Base-Base interactions energy: -1700.519 where: short stacking energy: -752.143 Base-Backbone interact. energy: -0.062 local terms energy: -791.800660 where: bonds (distance) C4'-P energy: -163.050 bonds (distance) P-C4' energy: -141.765 flat angles C4'-P-C4' energy: -175.981 flat angles P-C4'-P energy: -116.164 tors. eta vs tors. theta energy: -194.840 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: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -2243.349256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.349256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.984119 (E_RNA) where: Base-Base interactions energy: -1561.136 where: short stacking energy: -686.589 Base-Backbone interact. energy: 0.956 local terms energy: -683.804301 where: bonds (distance) C4'-P energy: -128.199 bonds (distance) P-C4' energy: -151.881 flat angles C4'-P-C4' energy: -154.018 flat angles P-C4'-P energy: -89.374 tors. eta vs tors. theta energy: -160.333 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: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -2098.802369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.802369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.996994 (E_RNA) where: Base-Base interactions energy: -1441.399 where: short stacking energy: -654.458 Base-Backbone interact. energy: -1.042 local terms energy: -656.555189 where: bonds (distance) C4'-P energy: -128.140 bonds (distance) P-C4' energy: -140.039 flat angles C4'-P-C4' energy: -140.196 flat angles P-C4'-P energy: -84.255 tors. eta vs tors. theta energy: -163.925 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: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1959.185071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.185071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.599679 (E_RNA) where: Base-Base interactions energy: -1346.700 where: short stacking energy: -592.930 Base-Backbone interact. energy: -1.160 local terms energy: -611.739496 where: bonds (distance) C4'-P energy: -112.658 bonds (distance) P-C4' energy: -135.062 flat angles C4'-P-C4' energy: -144.504 flat angles P-C4'-P energy: -80.097 tors. eta vs tors. theta energy: -139.418 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: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -1386.125619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.125619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.469793 (E_RNA) where: Base-Base interactions energy: -804.872 where: short stacking energy: -409.152 Base-Backbone interact. energy: -2.587 local terms energy: -580.010860 where: bonds (distance) C4'-P energy: -136.453 bonds (distance) P-C4' energy: -144.753 flat angles C4'-P-C4' energy: -149.639 flat angles P-C4'-P energy: -88.547 tors. eta vs tors. theta energy: -60.618 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -1214.766106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.766106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.374101 (E_RNA) where: Base-Base interactions energy: -735.912 where: short stacking energy: -340.480 Base-Backbone interact. energy: 2.526 local terms energy: -481.987874 where: bonds (distance) C4'-P energy: -113.406 bonds (distance) P-C4' energy: -137.475 flat angles C4'-P-C4' energy: -129.276 flat angles P-C4'-P energy: -76.391 tors. eta vs tors. theta energy: -25.440 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: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -2986.022403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2986.022403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2986.526250 (E_RNA) where: Base-Base interactions energy: -2065.215 where: short stacking energy: -903.515 Base-Backbone interact. energy: -5.019 local terms energy: -916.292500 where: bonds (distance) C4'-P energy: -153.794 bonds (distance) P-C4' energy: -176.126 flat angles C4'-P-C4' energy: -197.518 flat angles P-C4'-P energy: -131.897 tors. eta vs tors. theta energy: -256.958 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: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -2852.844927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2852.844927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2853.232665 (E_RNA) where: Base-Base interactions energy: -1974.434 where: short stacking energy: -859.698 Base-Backbone interact. energy: -2.827 local terms energy: -875.970846 where: bonds (distance) C4'-P energy: -163.023 bonds (distance) P-C4' energy: -154.422 flat angles C4'-P-C4' energy: -197.723 flat angles P-C4'-P energy: -121.872 tors. eta vs tors. theta energy: -238.931 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: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -2804.996842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.996842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.597868 (E_RNA) where: Base-Base interactions energy: -1939.202 where: short stacking energy: -829.882 Base-Backbone interact. energy: -3.969 local terms energy: -862.426488 where: bonds (distance) C4'-P energy: -152.470 bonds (distance) P-C4' energy: -175.024 flat angles C4'-P-C4' energy: -182.228 flat angles P-C4'-P energy: -117.990 tors. eta vs tors. theta energy: -234.715 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: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -2594.829609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.829609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.222188 (E_RNA) where: Base-Base interactions energy: -1779.338 where: short stacking energy: -761.446 Base-Backbone interact. energy: -1.260 local terms energy: -814.624200 where: bonds (distance) C4'-P energy: -162.843 bonds (distance) P-C4' energy: -153.157 flat angles C4'-P-C4' energy: -168.012 flat angles P-C4'-P energy: -119.845 tors. eta vs tors. theta energy: -210.768 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: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -2504.759618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.759618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.591218 (E_RNA) where: Base-Base interactions energy: -1701.054 where: short stacking energy: -726.007 Base-Backbone interact. energy: -4.322 local terms energy: -800.214411 where: bonds (distance) C4'-P energy: -142.871 bonds (distance) P-C4' energy: -170.648 flat angles C4'-P-C4' energy: -182.349 flat angles P-C4'-P energy: -118.124 tors. eta vs tors. theta energy: -186.223 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: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -2283.064682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.064682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.471396 (E_RNA) where: Base-Base interactions energy: -1540.096 where: short stacking energy: -705.028 Base-Backbone interact. energy: -2.230 local terms energy: -741.144904 where: bonds (distance) C4'-P energy: -133.152 bonds (distance) P-C4' energy: -139.255 flat angles C4'-P-C4' energy: -173.602 flat angles P-C4'-P energy: -97.685 tors. eta vs tors. theta energy: -197.450 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: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -2127.604942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.604942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.708185 (E_RNA) where: Base-Base interactions energy: -1374.356 where: short stacking energy: -646.418 Base-Backbone interact. energy: -2.047 local terms energy: -752.305662 where: bonds (distance) C4'-P energy: -127.322 bonds (distance) P-C4' energy: -177.837 flat angles C4'-P-C4' energy: -155.164 flat angles P-C4'-P energy: -103.134 tors. eta vs tors. theta energy: -188.848 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: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1909.504484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.504484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.988546 (E_RNA) where: Base-Base interactions energy: -1281.640 where: short stacking energy: -576.949 Base-Backbone interact. energy: 9.568 local terms energy: -637.916940 where: bonds (distance) C4'-P energy: -128.173 bonds (distance) P-C4' energy: -135.885 flat angles C4'-P-C4' energy: -133.712 flat angles P-C4'-P energy: -108.541 tors. eta vs tors. theta energy: -131.606 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: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1337.229502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.229502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.111636 (E_RNA) where: Base-Base interactions energy: -794.524 where: short stacking energy: -386.132 Base-Backbone interact. energy: -3.943 local terms energy: -539.644525 where: bonds (distance) C4'-P energy: -111.732 bonds (distance) P-C4' energy: -153.120 flat angles C4'-P-C4' energy: -135.719 flat angles P-C4'-P energy: -81.648 tors. eta vs tors. theta energy: -57.426 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: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1227.211747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.211747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.353473 (E_RNA) where: Base-Base interactions energy: -718.090 where: short stacking energy: -327.980 Base-Backbone interact. energy: 0.756 local terms energy: -511.019421 where: bonds (distance) C4'-P energy: -121.847 bonds (distance) P-C4' energy: -159.622 flat angles C4'-P-C4' energy: -117.626 flat angles P-C4'-P energy: -76.747 tors. eta vs tors. theta energy: -35.177 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: 247 Temperature: 0.900000 Total energy: -2987.335201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2987.335201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2987.624437 (E_RNA) where: Base-Base interactions energy: -2052.943 where: short stacking energy: -872.254 Base-Backbone interact. energy: -3.498 local terms energy: -931.183106 where: bonds (distance) C4'-P energy: -173.882 bonds (distance) P-C4' energy: -174.836 flat angles C4'-P-C4' energy: -205.486 flat angles P-C4'-P energy: -125.596 tors. eta vs tors. theta energy: -251.383 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: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -2870.556144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2870.556144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.869994 (E_RNA) where: Base-Base interactions energy: -2003.855 where: short stacking energy: -868.588 Base-Backbone interact. energy: -0.914 local terms energy: -866.100338 where: bonds (distance) C4'-P energy: -160.456 bonds (distance) P-C4' energy: -178.832 flat angles C4'-P-C4' energy: -180.316 flat angles P-C4'-P energy: -105.226 tors. eta vs tors. theta energy: -241.270 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: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -2752.451483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.451483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.760113 (E_RNA) where: Base-Base interactions energy: -1926.813 where: short stacking energy: -827.032 Base-Backbone interact. energy: 2.423 local terms energy: -828.369945 where: bonds (distance) C4'-P energy: -146.647 bonds (distance) P-C4' energy: -159.514 flat angles C4'-P-C4' energy: -184.686 flat angles P-C4'-P energy: -110.977 tors. eta vs tors. theta energy: -226.546 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: 247 Temperature: 1.050000 Total energy: -2629.116772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.116772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.330057 (E_RNA) where: Base-Base interactions energy: -1781.338 where: short stacking energy: -782.422 Base-Backbone interact. energy: -2.104 local terms energy: -845.888361 where: bonds (distance) C4'-P energy: -176.595 bonds (distance) P-C4' energy: -168.079 flat angles C4'-P-C4' energy: -174.463 flat angles P-C4'-P energy: -111.422 tors. eta vs tors. theta energy: -215.330 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: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -2475.868041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.868041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.242865 (E_RNA) where: Base-Base interactions energy: -1712.202 where: short stacking energy: -755.403 Base-Backbone interact. energy: -1.922 local terms energy: -762.119384 where: bonds (distance) C4'-P energy: -154.129 bonds (distance) P-C4' energy: -138.457 flat angles C4'-P-C4' energy: -166.159 flat angles P-C4'-P energy: -105.546 tors. eta vs tors. theta energy: -197.829 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: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -2304.749903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.749903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.465688 (E_RNA) where: Base-Base interactions energy: -1589.186 where: short stacking energy: -668.205 Base-Backbone interact. energy: -2.188 local terms energy: -714.091792 where: bonds (distance) C4'-P energy: -133.727 bonds (distance) P-C4' energy: -143.599 flat angles C4'-P-C4' energy: -169.238 flat angles P-C4'-P energy: -92.667 tors. eta vs tors. theta energy: -174.861 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: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -2113.002940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.002940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.596806 (E_RNA) where: Base-Base interactions energy: -1452.340 where: short stacking energy: -629.859 Base-Backbone interact. energy: -0.314 local terms energy: -660.942472 where: bonds (distance) C4'-P energy: -103.855 bonds (distance) P-C4' energy: -131.616 flat angles C4'-P-C4' energy: -155.846 flat angles P-C4'-P energy: -98.785 tors. eta vs tors. theta energy: -170.840 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: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1881.847229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.847229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.160115 (E_RNA) where: Base-Base interactions energy: -1277.422 where: short stacking energy: -563.166 Base-Backbone interact. energy: -1.211 local terms energy: -604.527325 where: bonds (distance) C4'-P energy: -120.510 bonds (distance) P-C4' energy: -139.682 flat angles C4'-P-C4' energy: -129.861 flat angles P-C4'-P energy: -84.013 tors. eta vs tors. theta energy: -130.462 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -1317.685560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.685560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.434602 (E_RNA) where: Base-Base interactions energy: -809.082 where: short stacking energy: -397.174 Base-Backbone interact. energy: -2.330 local terms energy: -507.022127 where: bonds (distance) C4'-P energy: -149.329 bonds (distance) P-C4' energy: -117.467 flat angles C4'-P-C4' energy: -132.953 flat angles P-C4'-P energy: -68.066 tors. eta vs tors. theta energy: -39.208 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: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1281.204220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.204220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.002571 (E_RNA) where: Base-Base interactions energy: -782.787 where: short stacking energy: -391.336 Base-Backbone interact. energy: 0.999 local terms energy: -501.214548 where: bonds (distance) C4'-P energy: -125.265 bonds (distance) P-C4' energy: -131.964 flat angles C4'-P-C4' energy: -134.159 flat angles P-C4'-P energy: -66.105 tors. eta vs tors. theta energy: -43.722 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -2991.997595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2991.997595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2992.525728 (E_RNA) where: Base-Base interactions energy: -2100.281 where: short stacking energy: -921.219 Base-Backbone interact. energy: -3.763 local terms energy: -888.482349 where: bonds (distance) C4'-P energy: -149.735 bonds (distance) P-C4' energy: -147.507 flat angles C4'-P-C4' energy: -192.649 flat angles P-C4'-P energy: -136.276 tors. eta vs tors. theta energy: -262.315 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: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -2889.320401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2889.320401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.744576 (E_RNA) where: Base-Base interactions energy: -1972.216 where: short stacking energy: -844.619 Base-Backbone interact. energy: -5.171 local terms energy: -912.357097 where: bonds (distance) C4'-P energy: -166.743 bonds (distance) P-C4' energy: -183.169 flat angles C4'-P-C4' energy: -193.820 flat angles P-C4'-P energy: -125.763 tors. eta vs tors. theta energy: -242.862 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: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -2803.861582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.861582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.673024 (E_RNA) where: Base-Base interactions energy: -1909.184 where: short stacking energy: -860.556 Base-Backbone interact. energy: -1.834 local terms energy: -893.655118 where: bonds (distance) C4'-P energy: -155.147 bonds (distance) P-C4' energy: -173.623 flat angles C4'-P-C4' energy: -180.579 flat angles P-C4'-P energy: -130.147 tors. eta vs tors. theta energy: -254.160 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: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -2635.895583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.895583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.088582 (E_RNA) where: Base-Base interactions energy: -1812.448 where: short stacking energy: -813.428 Base-Backbone interact. energy: -2.731 local terms energy: -820.909950 where: bonds (distance) C4'-P energy: -154.421 bonds (distance) P-C4' energy: -149.521 flat angles C4'-P-C4' energy: -181.351 flat angles P-C4'-P energy: -126.609 tors. eta vs tors. theta energy: -209.008 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: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -2459.146435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.146435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.659853 (E_RNA) where: Base-Base interactions energy: -1692.903 where: short stacking energy: -722.148 Base-Backbone interact. energy: 1.808 local terms energy: -768.564285 where: bonds (distance) C4'-P energy: -156.446 bonds (distance) P-C4' energy: -139.090 flat angles C4'-P-C4' energy: -159.678 flat angles P-C4'-P energy: -117.223 tors. eta vs tors. theta energy: -196.127 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: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -2355.858509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.858509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.405425 (E_RNA) where: Base-Base interactions energy: -1619.265 where: short stacking energy: -709.442 Base-Backbone interact. energy: -3.542 local terms energy: -733.597689 where: bonds (distance) C4'-P energy: -140.888 bonds (distance) P-C4' energy: -130.871 flat angles C4'-P-C4' energy: -180.304 flat angles P-C4'-P energy: -88.115 tors. eta vs tors. theta energy: -193.419 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: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -2132.946195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.946195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.431303 (E_RNA) where: Base-Base interactions energy: -1452.624 where: short stacking energy: -649.656 Base-Backbone interact. energy: -0.133 local terms energy: -680.674137 where: bonds (distance) C4'-P energy: -137.347 bonds (distance) P-C4' energy: -135.775 flat angles C4'-P-C4' energy: -167.246 flat angles P-C4'-P energy: -88.805 tors. eta vs tors. theta energy: -151.501 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: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1951.075622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.075622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.152670 (E_RNA) where: Base-Base interactions energy: -1317.300 where: short stacking energy: -605.071 Base-Backbone interact. energy: -3.433 local terms energy: -631.420349 where: bonds (distance) C4'-P energy: -122.286 bonds (distance) P-C4' energy: -141.416 flat angles C4'-P-C4' energy: -143.353 flat angles P-C4'-P energy: -87.685 tors. eta vs tors. theta energy: -136.680 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: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1377.838344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.838344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.398134 (E_RNA) where: Base-Base interactions energy: -842.836 where: short stacking energy: -414.181 Base-Backbone interact. energy: 13.199 local terms energy: -548.760620 where: bonds (distance) C4'-P energy: -148.070 bonds (distance) P-C4' energy: -139.232 flat angles C4'-P-C4' energy: -144.126 flat angles P-C4'-P energy: -60.647 tors. eta vs tors. theta energy: -56.685 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: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -1320.979427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.979427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.004606 (E_RNA) where: Base-Base interactions energy: -823.107 where: short stacking energy: -394.319 Base-Backbone interact. energy: 13.416 local terms energy: -512.312979 where: bonds (distance) C4'-P energy: -118.474 bonds (distance) P-C4' energy: -128.209 flat angles C4'-P-C4' energy: -98.257 flat angles P-C4'-P energy: -96.571 tors. eta vs tors. theta energy: -70.801 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: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -2970.313308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2970.313308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2970.930806 (E_RNA) where: Base-Base interactions energy: -2068.452 where: short stacking energy: -913.703 Base-Backbone interact. energy: -3.775 local terms energy: -898.703601 where: bonds (distance) C4'-P energy: -152.795 bonds (distance) P-C4' energy: -169.310 flat angles C4'-P-C4' energy: -192.914 flat angles P-C4'-P energy: -130.963 tors. eta vs tors. theta energy: -252.722 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: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -2870.278642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2870.278642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2872.026507 (E_RNA) where: Base-Base interactions energy: -2021.923 where: short stacking energy: -858.306 Base-Backbone interact. energy: -3.526 local terms energy: -846.576791 where: bonds (distance) C4'-P energy: -155.248 bonds (distance) P-C4' energy: -148.296 flat angles C4'-P-C4' energy: -189.647 flat angles P-C4'-P energy: -125.646 tors. eta vs tors. theta energy: -227.739 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -2772.113610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.113610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.256799 (E_RNA) where: Base-Base interactions energy: -1934.445 where: short stacking energy: -835.393 Base-Backbone interact. energy: -2.194 local terms energy: -835.617989 where: bonds (distance) C4'-P energy: -163.363 bonds (distance) P-C4' energy: -142.487 flat angles C4'-P-C4' energy: -168.565 flat angles P-C4'-P energy: -124.313 tors. eta vs tors. theta energy: -236.891 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: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -2621.418926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.418926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.126587 (E_RNA) where: Base-Base interactions energy: -1779.642 where: short stacking energy: -779.893 Base-Backbone interact. energy: -0.399 local terms energy: -842.086229 where: bonds (distance) C4'-P energy: -161.811 bonds (distance) P-C4' energy: -165.529 flat angles C4'-P-C4' energy: -182.139 flat angles P-C4'-P energy: -115.243 tors. eta vs tors. theta energy: -217.365 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: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -2433.438604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.438604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.589453 (E_RNA) where: Base-Base interactions energy: -1671.578 where: short stacking energy: -722.704 Base-Backbone interact. energy: 2.593 local terms energy: -764.603986 where: bonds (distance) C4'-P energy: -147.599 bonds (distance) P-C4' energy: -159.237 flat angles C4'-P-C4' energy: -156.470 flat angles P-C4'-P energy: -118.423 tors. eta vs tors. theta energy: -182.876 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: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -2346.128689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.128689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.344282 (E_RNA) where: Base-Base interactions energy: -1651.135 where: short stacking energy: -704.134 Base-Backbone interact. energy: 0.901 local terms energy: -697.110357 where: bonds (distance) C4'-P energy: -100.334 bonds (distance) P-C4' energy: -123.482 flat angles C4'-P-C4' energy: -173.386 flat angles P-C4'-P energy: -113.817 tors. eta vs tors. theta energy: -186.092 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: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -2092.912703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.912703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.387253 (E_RNA) where: Base-Base interactions energy: -1381.655 where: short stacking energy: -604.398 Base-Backbone interact. energy: -2.784 local terms energy: -708.947866 where: bonds (distance) C4'-P energy: -145.539 bonds (distance) P-C4' energy: -142.604 flat angles C4'-P-C4' energy: -158.926 flat angles P-C4'-P energy: -101.545 tors. eta vs tors. theta energy: -160.333 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: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -1851.195491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.195491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.826373 (E_RNA) where: Base-Base interactions energy: -1245.312 where: short stacking energy: -562.124 Base-Backbone interact. energy: 3.243 local terms energy: -609.756956 where: bonds (distance) C4'-P energy: -128.089 bonds (distance) P-C4' energy: -144.590 flat angles C4'-P-C4' energy: -142.459 flat angles P-C4'-P energy: -88.462 tors. eta vs tors. theta energy: -106.157 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: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1407.399181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.399181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.634722 (E_RNA) where: Base-Base interactions energy: -876.982 where: short stacking energy: -423.450 Base-Backbone interact. energy: -2.096 local terms energy: -529.556658 where: bonds (distance) C4'-P energy: -125.744 bonds (distance) P-C4' energy: -127.827 flat angles C4'-P-C4' energy: -131.200 flat angles P-C4'-P energy: -76.271 tors. eta vs tors. theta energy: -68.516 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: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -1367.953315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.953315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.457820 (E_RNA) where: Base-Base interactions energy: -857.378 where: short stacking energy: -409.180 Base-Backbone interact. energy: -0.772 local terms energy: -511.308098 where: bonds (distance) C4'-P energy: -117.944 bonds (distance) P-C4' energy: -141.852 flat angles C4'-P-C4' energy: -118.850 flat angles P-C4'-P energy: -68.288 tors. eta vs tors. theta energy: -64.374 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -2972.233083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2972.233083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2972.364161 (E_RNA) where: Base-Base interactions energy: -2045.442 where: short stacking energy: -921.482 Base-Backbone interact. energy: 0.530 local terms energy: -927.451386 where: bonds (distance) C4'-P energy: -172.680 bonds (distance) P-C4' energy: -171.375 flat angles C4'-P-C4' energy: -194.930 flat angles P-C4'-P energy: -125.906 tors. eta vs tors. theta energy: -262.561 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -2893.558537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2893.558537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2895.115785 (E_RNA) where: Base-Base interactions energy: -2013.291 where: short stacking energy: -859.529 Base-Backbone interact. energy: -3.058 local terms energy: -878.766442 where: bonds (distance) C4'-P energy: -154.641 bonds (distance) P-C4' energy: -173.546 flat angles C4'-P-C4' energy: -190.699 flat angles P-C4'-P energy: -121.708 tors. eta vs tors. theta energy: -238.172 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -2813.555915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2813.555915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2814.066994 (E_RNA) where: Base-Base interactions energy: -2001.542 where: short stacking energy: -843.798 Base-Backbone interact. energy: -4.485 local terms energy: -808.039975 where: bonds (distance) C4'-P energy: -146.466 bonds (distance) P-C4' energy: -133.676 flat angles C4'-P-C4' energy: -179.744 flat angles P-C4'-P energy: -120.886 tors. eta vs tors. theta energy: -227.268 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: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -2605.999616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.999616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.570495 (E_RNA) where: Base-Base interactions energy: -1788.062 where: short stacking energy: -812.853 Base-Backbone interact. energy: -3.780 local terms energy: -814.728921 where: bonds (distance) C4'-P energy: -152.482 bonds (distance) P-C4' energy: -147.834 flat angles C4'-P-C4' energy: -179.120 flat angles P-C4'-P energy: -119.521 tors. eta vs tors. theta energy: -215.772 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: 5, replica: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -2474.004267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.004267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.343321 (E_RNA) where: Base-Base interactions energy: -1702.827 where: short stacking energy: -753.405 Base-Backbone interact. energy: -0.148 local terms energy: -771.368557 where: bonds (distance) C4'-P energy: -134.216 bonds (distance) P-C4' energy: -161.402 flat angles C4'-P-C4' energy: -164.525 flat angles P-C4'-P energy: -109.044 tors. eta vs tors. theta energy: -202.181 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: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -2255.861250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.861250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.789223 (E_RNA) where: Base-Base interactions energy: -1569.209 where: short stacking energy: -671.235 Base-Backbone interact. energy: -2.239 local terms energy: -685.341103 where: bonds (distance) C4'-P energy: -139.514 bonds (distance) P-C4' energy: -144.220 flat angles C4'-P-C4' energy: -143.809 flat angles P-C4'-P energy: -87.143 tors. eta vs tors. theta energy: -170.656 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: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -2142.867648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.867648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.452407 (E_RNA) where: Base-Base interactions energy: -1451.174 where: short stacking energy: -649.550 Base-Backbone interact. energy: -1.615 local terms energy: -690.662823 where: bonds (distance) C4'-P energy: -129.025 bonds (distance) P-C4' energy: -138.063 flat angles C4'-P-C4' energy: -160.796 flat angles P-C4'-P energy: -107.600 tors. eta vs tors. theta energy: -155.179 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: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1946.869249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.869249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.423372 (E_RNA) where: Base-Base interactions energy: -1323.842 where: short stacking energy: -623.162 Base-Backbone interact. energy: -2.437 local terms energy: -621.143992 where: bonds (distance) C4'-P energy: -108.276 bonds (distance) P-C4' energy: -126.110 flat angles C4'-P-C4' energy: -159.405 flat angles P-C4'-P energy: -86.141 tors. eta vs tors. theta energy: -141.211 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: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1439.773340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.773340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.053474 (E_RNA) where: Base-Base interactions energy: -876.131 where: short stacking energy: -414.820 Base-Backbone interact. energy: -2.261 local terms energy: -561.661932 where: bonds (distance) C4'-P energy: -116.087 bonds (distance) P-C4' energy: -132.403 flat angles C4'-P-C4' energy: -157.158 flat angles P-C4'-P energy: -75.211 tors. eta vs tors. theta energy: -80.804 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: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -1381.266143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.266143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.868542 (E_RNA) where: Base-Base interactions energy: -844.981 where: short stacking energy: -374.093 Base-Backbone interact. energy: -0.914 local terms energy: -535.973806 where: bonds (distance) C4'-P energy: -152.883 bonds (distance) P-C4' energy: -137.217 flat angles C4'-P-C4' energy: -109.526 flat angles P-C4'-P energy: -65.168 tors. eta vs tors. theta energy: -71.180 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: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -2996.831621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2996.831621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2997.369886 (E_RNA) where: Base-Base interactions energy: -2077.845 where: short stacking energy: -898.234 Base-Backbone interact. energy: -2.451 local terms energy: -917.074003 where: bonds (distance) C4'-P energy: -161.990 bonds (distance) P-C4' energy: -180.848 flat angles C4'-P-C4' energy: -182.888 flat angles P-C4'-P energy: -132.221 tors. eta vs tors. theta energy: -259.128 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: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -2890.670997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2890.670997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2890.945032 (E_RNA) where: Base-Base interactions energy: -2024.528 where: short stacking energy: -880.850 Base-Backbone interact. energy: -3.819 local terms energy: -862.597826 where: bonds (distance) C4'-P energy: -145.111 bonds (distance) P-C4' energy: -164.169 flat angles C4'-P-C4' energy: -174.622 flat angles P-C4'-P energy: -132.366 tors. eta vs tors. theta energy: -246.329 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: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -2756.277411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2756.277411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.490000 (E_RNA) where: Base-Base interactions energy: -1897.499 where: short stacking energy: -794.171 Base-Backbone interact. energy: 2.604 local terms energy: -861.594952 where: bonds (distance) C4'-P energy: -168.177 bonds (distance) P-C4' energy: -167.577 flat angles C4'-P-C4' energy: -189.056 flat angles P-C4'-P energy: -122.443 tors. eta vs tors. theta energy: -214.343 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: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -2627.472089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.472089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2627.837502 (E_RNA) where: Base-Base interactions energy: -1810.858 where: short stacking energy: -813.728 Base-Backbone interact. energy: -2.775 local terms energy: -814.204233 where: bonds (distance) C4'-P energy: -148.366 bonds (distance) P-C4' energy: -154.317 flat angles C4'-P-C4' energy: -175.857 flat angles P-C4'-P energy: -106.547 tors. eta vs tors. theta energy: -229.117 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: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -2454.181377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.181377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.920310 (E_RNA) where: Base-Base interactions energy: -1691.587 where: short stacking energy: -758.350 Base-Backbone interact. energy: -3.034 local terms energy: -760.299057 where: bonds (distance) C4'-P energy: -131.794 bonds (distance) P-C4' energy: -157.341 flat angles C4'-P-C4' energy: -165.381 flat angles P-C4'-P energy: -104.711 tors. eta vs tors. theta energy: -201.073 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: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -2282.311165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.311165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.005598 (E_RNA) where: Base-Base interactions energy: -1539.867 where: short stacking energy: -668.948 Base-Backbone interact. energy: 0.179 local terms energy: -744.317618 where: bonds (distance) C4'-P energy: -156.729 bonds (distance) P-C4' energy: -134.192 flat angles C4'-P-C4' energy: -157.140 flat angles P-C4'-P energy: -122.479 tors. eta vs tors. theta energy: -173.777 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -2101.438489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.438489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.232269 (E_RNA) where: Base-Base interactions energy: -1434.296 where: short stacking energy: -631.072 Base-Backbone interact. energy: 3.143 local terms energy: -671.079846 where: bonds (distance) C4'-P energy: -141.421 bonds (distance) P-C4' energy: -130.103 flat angles C4'-P-C4' energy: -149.377 flat angles P-C4'-P energy: -90.875 tors. eta vs tors. theta energy: -159.303 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: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1926.932438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.932438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.067833 (E_RNA) where: Base-Base interactions energy: -1274.350 where: short stacking energy: -587.864 Base-Backbone interact. energy: 1.301 local terms energy: -654.019293 where: bonds (distance) C4'-P energy: -153.479 bonds (distance) P-C4' energy: -125.288 flat angles C4'-P-C4' energy: -148.691 flat angles P-C4'-P energy: -92.432 tors. eta vs tors. theta energy: -134.129 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: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -1461.865824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.865824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.801171 (E_RNA) where: Base-Base interactions energy: -849.117 where: short stacking energy: -402.722 Base-Backbone interact. energy: 0.263 local terms energy: -613.947557 where: bonds (distance) C4'-P energy: -139.189 bonds (distance) P-C4' energy: -162.085 flat angles C4'-P-C4' energy: -160.500 flat angles P-C4'-P energy: -89.321 tors. eta vs tors. theta energy: -62.852 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: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1406.640383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.640383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.157818 (E_RNA) where: Base-Base interactions energy: -867.182 where: short stacking energy: -409.270 Base-Backbone interact. energy: 3.797 local terms energy: -544.773409 where: bonds (distance) C4'-P energy: -140.163 bonds (distance) P-C4' energy: -145.875 flat angles C4'-P-C4' energy: -132.219 flat angles P-C4'-P energy: -72.681 tors. eta vs tors. theta energy: -53.836 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -3007.357868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3007.357868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3007.763967 (E_RNA) where: Base-Base interactions energy: -2063.559 where: short stacking energy: -893.662 Base-Backbone interact. energy: -6.229 local terms energy: -937.975660 where: bonds (distance) C4'-P energy: -166.429 bonds (distance) P-C4' energy: -180.628 flat angles C4'-P-C4' energy: -205.898 flat angles P-C4'-P energy: -139.058 tors. eta vs tors. theta energy: -245.963 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: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -2870.209646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2870.209646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2871.412261 (E_RNA) where: Base-Base interactions energy: -2011.085 where: short stacking energy: -863.357 Base-Backbone interact. energy: -4.203 local terms energy: -856.124330 where: bonds (distance) C4'-P energy: -159.143 bonds (distance) P-C4' energy: -150.610 flat angles C4'-P-C4' energy: -182.830 flat angles P-C4'-P energy: -129.194 tors. eta vs tors. theta energy: -234.347 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: 252 Temperature: 1.000000 Total energy: -2754.401703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.401703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.818351 (E_RNA) where: Base-Base interactions energy: -1936.296 where: short stacking energy: -817.836 Base-Backbone interact. energy: -2.331 local terms energy: -816.191299 where: bonds (distance) C4'-P energy: -141.763 bonds (distance) P-C4' energy: -159.515 flat angles C4'-P-C4' energy: -177.754 flat angles P-C4'-P energy: -112.518 tors. eta vs tors. theta energy: -224.641 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: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -2606.948912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.948912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.466829 (E_RNA) where: Base-Base interactions energy: -1781.072 where: short stacking energy: -777.067 Base-Backbone interact. energy: -2.881 local terms energy: -823.513655 where: bonds (distance) C4'-P energy: -158.414 bonds (distance) P-C4' energy: -152.801 flat angles C4'-P-C4' energy: -171.266 flat angles P-C4'-P energy: -123.200 tors. eta vs tors. theta energy: -217.833 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: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -2483.957101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.957101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.396678 (E_RNA) where: Base-Base interactions energy: -1720.143 where: short stacking energy: -763.198 Base-Backbone interact. energy: 2.198 local terms energy: -767.452150 where: bonds (distance) C4'-P energy: -124.157 bonds (distance) P-C4' energy: -158.073 flat angles C4'-P-C4' energy: -166.406 flat angles P-C4'-P energy: -111.742 tors. eta vs tors. theta energy: -207.075 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -2339.486261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.486261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.559880 (E_RNA) where: Base-Base interactions energy: -1631.382 where: short stacking energy: -718.599 Base-Backbone interact. energy: -4.003 local terms energy: -704.174973 where: bonds (distance) C4'-P energy: -114.696 bonds (distance) P-C4' energy: -146.165 flat angles C4'-P-C4' energy: -169.243 flat angles P-C4'-P energy: -94.331 tors. eta vs tors. theta energy: -179.740 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -2131.708640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.708640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.262581 (E_RNA) where: Base-Base interactions energy: -1444.222 where: short stacking energy: -647.948 Base-Backbone interact. energy: -2.009 local terms energy: -686.031276 where: bonds (distance) C4'-P energy: -138.395 bonds (distance) P-C4' energy: -143.213 flat angles C4'-P-C4' energy: -151.594 flat angles P-C4'-P energy: -99.962 tors. eta vs tors. theta energy: -152.867 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: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1970.443152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.443152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.087253 (E_RNA) where: Base-Base interactions energy: -1294.326 where: short stacking energy: -593.082 Base-Backbone interact. energy: -1.143 local terms energy: -675.617999 where: bonds (distance) C4'-P energy: -131.724 bonds (distance) P-C4' energy: -157.559 flat angles C4'-P-C4' energy: -144.607 flat angles P-C4'-P energy: -101.809 tors. eta vs tors. theta energy: -139.920 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: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1438.248103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.248103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.832308 (E_RNA) where: Base-Base interactions energy: -921.580 where: short stacking energy: -400.516 Base-Backbone interact. energy: -1.567 local terms energy: -515.685444 where: bonds (distance) C4'-P energy: -114.417 bonds (distance) P-C4' energy: -144.809 flat angles C4'-P-C4' energy: -111.130 flat angles P-C4'-P energy: -80.547 tors. eta vs tors. theta energy: -64.783 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: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1352.227424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.227424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.382918 (E_RNA) where: Base-Base interactions energy: -883.598 where: short stacking energy: -405.517 Base-Backbone interact. energy: -0.123 local terms energy: -469.662354 where: bonds (distance) C4'-P energy: -116.262 bonds (distance) P-C4' energy: -117.525 flat angles C4'-P-C4' energy: -121.516 flat angles P-C4'-P energy: -63.836 tors. eta vs tors. theta energy: -50.523 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: 1, replica: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -3008.317706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3008.317706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3008.626557 (E_RNA) where: Base-Base interactions energy: -2080.011 where: short stacking energy: -888.738 Base-Backbone interact. energy: -3.688 local terms energy: -924.927917 where: bonds (distance) C4'-P energy: -175.354 bonds (distance) P-C4' energy: -171.621 flat angles C4'-P-C4' energy: -198.523 flat angles P-C4'-P energy: -135.325 tors. eta vs tors. theta energy: -244.105 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: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -2905.488327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2905.488327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2908.490839 (E_RNA) where: Base-Base interactions energy: -2013.689 where: short stacking energy: -853.453 Base-Backbone interact. energy: -4.094 local terms energy: -890.707994 where: bonds (distance) C4'-P energy: -165.076 bonds (distance) P-C4' energy: -164.646 flat angles C4'-P-C4' energy: -195.826 flat angles P-C4'-P energy: -131.157 tors. eta vs tors. theta energy: -234.003 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -2779.915620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.915620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.093327 (E_RNA) where: Base-Base interactions energy: -1932.240 where: short stacking energy: -847.141 Base-Backbone interact. energy: -2.840 local terms energy: -845.013616 where: bonds (distance) C4'-P energy: -137.940 bonds (distance) P-C4' energy: -174.409 flat angles C4'-P-C4' energy: -177.882 flat angles P-C4'-P energy: -124.145 tors. eta vs tors. theta energy: -230.638 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: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -2609.201944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.201944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.476494 (E_RNA) where: Base-Base interactions energy: -1800.867 where: short stacking energy: -768.426 Base-Backbone interact. energy: -3.537 local terms energy: -805.072734 where: bonds (distance) C4'-P energy: -136.559 bonds (distance) P-C4' energy: -151.202 flat angles C4'-P-C4' energy: -176.147 flat angles P-C4'-P energy: -116.696 tors. eta vs tors. theta energy: -224.469 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: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -2485.860949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.860949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.365541 (E_RNA) where: Base-Base interactions energy: -1704.361 where: short stacking energy: -741.547 Base-Backbone interact. energy: -2.743 local terms energy: -779.262183 where: bonds (distance) C4'-P energy: -151.964 bonds (distance) P-C4' energy: -149.452 flat angles C4'-P-C4' energy: -156.744 flat angles P-C4'-P energy: -126.308 tors. eta vs tors. theta energy: -194.794 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: 6, replica: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -2339.115945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.115945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.619047 (E_RNA) where: Base-Base interactions energy: -1598.195 where: short stacking energy: -705.900 Base-Backbone interact. energy: 3.011 local terms energy: -745.434512 where: bonds (distance) C4'-P energy: -144.626 bonds (distance) P-C4' energy: -145.092 flat angles C4'-P-C4' energy: -157.582 flat angles P-C4'-P energy: -112.713 tors. eta vs tors. theta energy: -185.422 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: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -2068.050138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.050138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.874541 (E_RNA) where: Base-Base interactions energy: -1383.511 where: short stacking energy: -621.785 Base-Backbone interact. energy: 0.122 local terms energy: -685.486352 where: bonds (distance) C4'-P energy: -126.918 bonds (distance) P-C4' energy: -149.624 flat angles C4'-P-C4' energy: -152.017 flat angles P-C4'-P energy: -98.683 tors. eta vs tors. theta energy: -158.244 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: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1939.716016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.716016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.307250 (E_RNA) where: Base-Base interactions energy: -1313.138 where: short stacking energy: -594.613 Base-Backbone interact. energy: 0.908 local terms energy: -628.077110 where: bonds (distance) C4'-P energy: -129.021 bonds (distance) P-C4' energy: -139.583 flat angles C4'-P-C4' energy: -149.204 flat angles P-C4'-P energy: -83.268 tors. eta vs tors. theta energy: -127.001 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: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -1474.011788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.011788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.654516 (E_RNA) where: Base-Base interactions energy: -924.316 where: short stacking energy: -408.656 Base-Backbone interact. energy: 0.981 local terms energy: -551.318907 where: bonds (distance) C4'-P energy: -127.239 bonds (distance) P-C4' energy: -144.909 flat angles C4'-P-C4' energy: -143.627 flat angles P-C4'-P energy: -75.607 tors. eta vs tors. theta energy: -59.937 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: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1312.929802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.929802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.907826 (E_RNA) where: Base-Base interactions energy: -790.817 where: short stacking energy: -354.332 Base-Backbone interact. energy: -2.245 local terms energy: -524.846031 where: bonds (distance) C4'-P energy: -136.957 bonds (distance) P-C4' energy: -144.566 flat angles C4'-P-C4' energy: -138.515 flat angles P-C4'-P energy: -63.707 tors. eta vs tors. theta energy: -41.101 Dist. restrs. and SS energy: 4.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -2984.264422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2984.264422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2984.696281 (E_RNA) where: Base-Base interactions energy: -2098.086 where: short stacking energy: -868.687 Base-Backbone interact. energy: -3.140 local terms energy: -883.470091 where: bonds (distance) C4'-P energy: -164.593 bonds (distance) P-C4' energy: -170.951 flat angles C4'-P-C4' energy: -184.503 flat angles P-C4'-P energy: -128.184 tors. eta vs tors. theta energy: -235.239 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: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -2881.506255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2881.506255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2882.917202 (E_RNA) where: Base-Base interactions energy: -2054.566 where: short stacking energy: -845.892 Base-Backbone interact. energy: -0.773 local terms energy: -827.578522 where: bonds (distance) C4'-P energy: -145.170 bonds (distance) P-C4' energy: -156.582 flat angles C4'-P-C4' energy: -190.494 flat angles P-C4'-P energy: -110.873 tors. eta vs tors. theta energy: -224.459 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: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -2758.979634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.979634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.012729 (E_RNA) where: Base-Base interactions energy: -1944.378 where: short stacking energy: -849.346 Base-Backbone interact. energy: -2.982 local terms energy: -812.652732 where: bonds (distance) C4'-P energy: -154.306 bonds (distance) P-C4' energy: -147.900 flat angles C4'-P-C4' energy: -168.825 flat angles P-C4'-P energy: -106.865 tors. eta vs tors. theta energy: -234.757 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -2676.033696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.033696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.654982 (E_RNA) where: Base-Base interactions energy: -1865.933 where: short stacking energy: -817.571 Base-Backbone interact. energy: -1.696 local terms energy: -809.026532 where: bonds (distance) C4'-P energy: -130.220 bonds (distance) P-C4' energy: -148.797 flat angles C4'-P-C4' energy: -173.811 flat angles P-C4'-P energy: -125.588 tors. eta vs tors. theta energy: -230.611 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: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -2532.787595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.787595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.456290 (E_RNA) where: Base-Base interactions energy: -1764.542 where: short stacking energy: -771.980 Base-Backbone interact. energy: -4.870 local terms energy: -764.044533 where: bonds (distance) C4'-P energy: -125.172 bonds (distance) P-C4' energy: -139.306 flat angles C4'-P-C4' energy: -166.570 flat angles P-C4'-P energy: -116.629 tors. eta vs tors. theta energy: -216.367 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: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -2341.181755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.181755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.077557 (E_RNA) where: Base-Base interactions energy: -1609.339 where: short stacking energy: -720.914 Base-Backbone interact. energy: 1.211 local terms energy: -733.949641 where: bonds (distance) C4'-P energy: -138.407 bonds (distance) P-C4' energy: -127.069 flat angles C4'-P-C4' energy: -173.609 flat angles P-C4'-P energy: -106.927 tors. eta vs tors. theta energy: -187.938 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: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -2125.517842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.517842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.229163 (E_RNA) where: Base-Base interactions energy: -1429.123 where: short stacking energy: -625.265 Base-Backbone interact. energy: -2.251 local terms energy: -694.855359 where: bonds (distance) C4'-P energy: -141.954 bonds (distance) P-C4' energy: -138.085 flat angles C4'-P-C4' energy: -164.006 flat angles P-C4'-P energy: -96.133 tors. eta vs tors. theta energy: -154.676 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: 8, replica: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1949.240177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.240177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.236758 (E_RNA) where: Base-Base interactions energy: -1278.607 where: short stacking energy: -597.522 Base-Backbone interact. energy: 0.161 local terms energy: -671.790691 where: bonds (distance) C4'-P energy: -132.720 bonds (distance) P-C4' energy: -154.238 flat angles C4'-P-C4' energy: -148.002 flat angles P-C4'-P energy: -93.155 tors. eta vs tors. theta energy: -143.676 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: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1421.022472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.022472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.566010 (E_RNA) where: Base-Base interactions energy: -873.156 where: short stacking energy: -409.475 Base-Backbone interact. energy: 2.248 local terms energy: -550.657732 where: bonds (distance) C4'-P energy: -141.399 bonds (distance) P-C4' energy: -120.274 flat angles C4'-P-C4' energy: -121.156 flat angles P-C4'-P energy: -103.954 tors. eta vs tors. theta energy: -63.875 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: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1270.478175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.478175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.273913 (E_RNA) where: Base-Base interactions energy: -806.121 where: short stacking energy: -369.386 Base-Backbone interact. energy: 0.919 local terms energy: -466.072158 where: bonds (distance) C4'-P energy: -118.068 bonds (distance) P-C4' energy: -134.477 flat angles C4'-P-C4' energy: -120.219 flat angles P-C4'-P energy: -58.881 tors. eta vs tors. theta energy: -34.427 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: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -3022.231229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3022.231229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3022.427025 (E_RNA) where: Base-Base interactions energy: -2128.911 where: short stacking energy: -908.731 Base-Backbone interact. energy: -1.887 local terms energy: -891.628432 where: bonds (distance) C4'-P energy: -161.425 bonds (distance) P-C4' energy: -168.056 flat angles C4'-P-C4' energy: -184.254 flat angles P-C4'-P energy: -140.900 tors. eta vs tors. theta energy: -236.994 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: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -2880.012462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2880.012462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2880.712246 (E_RNA) where: Base-Base interactions energy: -2002.817 where: short stacking energy: -870.199 Base-Backbone interact. energy: -2.446 local terms energy: -875.449112 where: bonds (distance) C4'-P energy: -156.641 bonds (distance) P-C4' energy: -173.096 flat angles C4'-P-C4' energy: -182.055 flat angles P-C4'-P energy: -117.363 tors. eta vs tors. theta energy: -246.294 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: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -2792.637830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.637830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.159403 (E_RNA) where: Base-Base interactions energy: -1952.108 where: short stacking energy: -861.769 Base-Backbone interact. energy: -2.597 local terms energy: -838.455099 where: bonds (distance) C4'-P energy: -155.312 bonds (distance) P-C4' energy: -155.994 flat angles C4'-P-C4' energy: -180.839 flat angles P-C4'-P energy: -105.762 tors. eta vs tors. theta energy: -240.548 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: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -2646.254286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.254286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.928504 (E_RNA) where: Base-Base interactions energy: -1849.041 where: short stacking energy: -813.169 Base-Backbone interact. energy: -3.809 local terms energy: -794.078524 where: bonds (distance) C4'-P energy: -159.757 bonds (distance) P-C4' energy: -146.229 flat angles C4'-P-C4' energy: -159.468 flat angles P-C4'-P energy: -101.022 tors. eta vs tors. theta energy: -227.603 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: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -2513.735342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.735342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.171987 (E_RNA) where: Base-Base interactions energy: -1724.102 where: short stacking energy: -764.104 Base-Backbone interact. energy: -2.805 local terms energy: -787.265540 where: bonds (distance) C4'-P energy: -141.467 bonds (distance) P-C4' energy: -151.845 flat angles C4'-P-C4' energy: -175.412 flat angles P-C4'-P energy: -117.702 tors. eta vs tors. theta energy: -200.839 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: 6, replica: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -2281.693022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.693022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.031911 (E_RNA) where: Base-Base interactions energy: -1561.994 where: short stacking energy: -692.569 Base-Backbone interact. energy: 2.184 local terms energy: -722.222058 where: bonds (distance) C4'-P energy: -153.158 bonds (distance) P-C4' energy: -129.633 flat angles C4'-P-C4' energy: -162.887 flat angles P-C4'-P energy: -100.302 tors. eta vs tors. theta energy: -176.242 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: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -2228.613835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.613835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.227436 (E_RNA) where: Base-Base interactions energy: -1561.211 where: short stacking energy: -685.387 Base-Backbone interact. energy: -4.185 local terms energy: -663.831404 where: bonds (distance) C4'-P energy: -115.946 bonds (distance) P-C4' energy: -135.499 flat angles C4'-P-C4' energy: -146.640 flat angles P-C4'-P energy: -98.336 tors. eta vs tors. theta energy: -167.410 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: 255 Temperature: 1.250000 Total energy: -1960.796128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.796128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.887772 (E_RNA) where: Base-Base interactions energy: -1306.422 where: short stacking energy: -570.001 Base-Backbone interact. energy: 6.333 local terms energy: -661.798299 where: bonds (distance) C4'-P energy: -145.007 bonds (distance) P-C4' energy: -151.032 flat angles C4'-P-C4' energy: -146.045 flat angles P-C4'-P energy: -86.366 tors. eta vs tors. theta energy: -133.349 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: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1474.064071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.064071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.926836 (E_RNA) where: Base-Base interactions energy: -910.789 where: short stacking energy: -410.447 Base-Backbone interact. energy: 1.385 local terms energy: -565.522721 where: bonds (distance) C4'-P energy: -139.218 bonds (distance) P-C4' energy: -116.130 flat angles C4'-P-C4' energy: -150.351 flat angles P-C4'-P energy: -86.239 tors. eta vs tors. theta energy: -73.585 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: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1312.112171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.112171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.521016 (E_RNA) where: Base-Base interactions energy: -772.425 where: short stacking energy: -362.566 Base-Backbone interact. energy: 2.497 local terms energy: -544.592301 where: bonds (distance) C4'-P energy: -147.205 bonds (distance) P-C4' energy: -141.511 flat angles C4'-P-C4' energy: -122.081 flat angles P-C4'-P energy: -85.326 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -2999.067806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2999.067806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2999.808268 (E_RNA) where: Base-Base interactions energy: -2096.046 where: short stacking energy: -881.594 Base-Backbone interact. energy: -1.893 local terms energy: -901.869052 where: bonds (distance) C4'-P energy: -167.049 bonds (distance) P-C4' energy: -164.829 flat angles C4'-P-C4' energy: -191.467 flat angles P-C4'-P energy: -135.417 tors. eta vs tors. theta energy: -243.106 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: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -2912.855593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2912.855593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2913.745961 (E_RNA) where: Base-Base interactions energy: -2044.038 where: short stacking energy: -870.390 Base-Backbone interact. energy: -2.691 local terms energy: -867.016728 where: bonds (distance) C4'-P energy: -159.970 bonds (distance) P-C4' energy: -159.523 flat angles C4'-P-C4' energy: -185.122 flat angles P-C4'-P energy: -129.351 tors. eta vs tors. theta energy: -233.050 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: 3, replica: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -2785.589041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.589041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.251393 (E_RNA) where: Base-Base interactions energy: -1933.607 where: short stacking energy: -844.704 Base-Backbone interact. energy: 1.113 local terms energy: -853.757230 where: bonds (distance) C4'-P energy: -156.491 bonds (distance) P-C4' energy: -152.742 flat angles C4'-P-C4' energy: -174.882 flat angles P-C4'-P energy: -134.737 tors. eta vs tors. theta energy: -234.905 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: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -2635.931363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.931363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.498020 (E_RNA) where: Base-Base interactions energy: -1843.837 where: short stacking energy: -801.165 Base-Backbone interact. energy: -4.819 local terms energy: -787.841988 where: bonds (distance) C4'-P energy: -140.083 bonds (distance) P-C4' energy: -143.503 flat angles C4'-P-C4' energy: -166.678 flat angles P-C4'-P energy: -116.565 tors. eta vs tors. theta energy: -221.012 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: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -2535.225386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.225386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.024940 (E_RNA) where: Base-Base interactions energy: -1751.136 where: short stacking energy: -779.223 Base-Backbone interact. energy: -3.446 local terms energy: -781.442457 where: bonds (distance) C4'-P energy: -139.464 bonds (distance) P-C4' energy: -161.361 flat angles C4'-P-C4' energy: -166.629 flat angles P-C4'-P energy: -106.938 tors. eta vs tors. theta energy: -207.051 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: 6, replica: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -2318.380791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.380791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.256726 (E_RNA) where: Base-Base interactions energy: -1576.337 where: short stacking energy: -711.032 Base-Backbone interact. energy: -0.568 local terms energy: -742.351766 where: bonds (distance) C4'-P energy: -131.683 bonds (distance) P-C4' energy: -140.579 flat angles C4'-P-C4' energy: -173.259 flat angles P-C4'-P energy: -105.382 tors. eta vs tors. theta energy: -191.449 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: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -2231.223928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.223928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.890252 (E_RNA) where: Base-Base interactions energy: -1520.789 where: short stacking energy: -674.329 Base-Backbone interact. energy: -1.076 local terms energy: -710.024520 where: bonds (distance) C4'-P energy: -121.114 bonds (distance) P-C4' energy: -142.036 flat angles C4'-P-C4' energy: -168.241 flat angles P-C4'-P energy: -107.356 tors. eta vs tors. theta energy: -171.276 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: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1955.746399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.746399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.566480 (E_RNA) where: Base-Base interactions energy: -1300.017 where: short stacking energy: -599.322 Base-Backbone interact. energy: 0.082 local terms energy: -656.631535 where: bonds (distance) C4'-P energy: -115.130 bonds (distance) P-C4' energy: -150.686 flat angles C4'-P-C4' energy: -148.323 flat angles P-C4'-P energy: -89.832 tors. eta vs tors. theta energy: -152.662 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: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -1446.943416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.943416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.983743 (E_RNA) where: Base-Base interactions energy: -892.293 where: short stacking energy: -445.581 Base-Backbone interact. energy: 2.245 local terms energy: -557.936192 where: bonds (distance) C4'-P energy: -124.622 bonds (distance) P-C4' energy: -150.974 flat angles C4'-P-C4' energy: -137.813 flat angles P-C4'-P energy: -69.298 tors. eta vs tors. theta energy: -75.230 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: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1317.269498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.269498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.911691 (E_RNA) where: Base-Base interactions energy: -809.168 where: short stacking energy: -384.775 Base-Backbone interact. energy: 0.035 local terms energy: -508.778679 where: bonds (distance) C4'-P energy: -128.098 bonds (distance) P-C4' energy: -142.303 flat angles C4'-P-C4' energy: -100.012 flat angles P-C4'-P energy: -73.842 tors. eta vs tors. theta energy: -64.523 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: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -2977.243370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2977.243370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2977.388279 (E_RNA) where: Base-Base interactions energy: -2083.512 where: short stacking energy: -871.663 Base-Backbone interact. energy: 0.234 local terms energy: -894.110094 where: bonds (distance) C4'-P energy: -157.421 bonds (distance) P-C4' energy: -159.465 flat angles C4'-P-C4' energy: -196.312 flat angles P-C4'-P energy: -142.920 tors. eta vs tors. theta energy: -237.992 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: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -2895.694434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2895.694434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2896.096488 (E_RNA) where: Base-Base interactions energy: -2023.952 where: short stacking energy: -854.913 Base-Backbone interact. energy: -2.209 local terms energy: -869.935065 where: bonds (distance) C4'-P energy: -168.474 bonds (distance) P-C4' energy: -168.887 flat angles C4'-P-C4' energy: -187.424 flat angles P-C4'-P energy: -117.711 tors. eta vs tors. theta energy: -227.438 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: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -2866.912149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.912149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2867.138519 (E_RNA) where: Base-Base interactions energy: -2000.281 where: short stacking energy: -860.081 Base-Backbone interact. energy: -2.722 local terms energy: -864.135031 where: bonds (distance) C4'-P energy: -170.650 bonds (distance) P-C4' energy: -161.200 flat angles C4'-P-C4' energy: -177.814 flat angles P-C4'-P energy: -113.296 tors. eta vs tors. theta energy: -241.175 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: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -2601.939994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.939994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.098031 (E_RNA) where: Base-Base interactions energy: -1819.641 where: short stacking energy: -774.631 Base-Backbone interact. energy: -3.375 local terms energy: -779.082200 where: bonds (distance) C4'-P energy: -116.497 bonds (distance) P-C4' energy: -168.948 flat angles C4'-P-C4' energy: -161.023 flat angles P-C4'-P energy: -107.836 tors. eta vs tors. theta energy: -224.778 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: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -2569.939406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.939406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.339425 (E_RNA) where: Base-Base interactions energy: -1768.689 where: short stacking energy: -756.080 Base-Backbone interact. energy: -0.083 local terms energy: -801.567292 where: bonds (distance) C4'-P energy: -150.011 bonds (distance) P-C4' energy: -153.046 flat angles C4'-P-C4' energy: -170.747 flat angles P-C4'-P energy: -102.334 tors. eta vs tors. theta energy: -225.429 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: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -2303.536261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.536261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.084364 (E_RNA) where: Base-Base interactions energy: -1596.060 where: short stacking energy: -702.119 Base-Backbone interact. energy: 0.960 local terms energy: -708.984404 where: bonds (distance) C4'-P energy: -146.161 bonds (distance) P-C4' energy: -149.228 flat angles C4'-P-C4' energy: -169.099 flat angles P-C4'-P energy: -78.153 tors. eta vs tors. theta energy: -166.344 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: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -2183.308595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.308595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.680814 (E_RNA) where: Base-Base interactions energy: -1464.338 where: short stacking energy: -637.152 Base-Backbone interact. energy: -3.349 local terms energy: -715.993178 where: bonds (distance) C4'-P energy: -120.771 bonds (distance) P-C4' energy: -152.938 flat angles C4'-P-C4' energy: -168.255 flat angles P-C4'-P energy: -114.740 tors. eta vs tors. theta energy: -159.289 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: 257 Temperature: 1.250000 Total energy: -1902.024461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.024461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.720974 (E_RNA) where: Base-Base interactions energy: -1258.659 where: short stacking energy: -565.241 Base-Backbone interact. energy: -0.677 local terms energy: -643.384755 where: bonds (distance) C4'-P energy: -148.062 bonds (distance) P-C4' energy: -137.784 flat angles C4'-P-C4' energy: -144.668 flat angles P-C4'-P energy: -87.462 tors. eta vs tors. theta energy: -125.409 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: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1482.778971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.778971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.337081 (E_RNA) where: Base-Base interactions energy: -941.157 where: short stacking energy: -433.294 Base-Backbone interact. energy: -1.087 local terms energy: -541.092859 where: bonds (distance) C4'-P energy: -131.592 bonds (distance) P-C4' energy: -131.824 flat angles C4'-P-C4' energy: -134.088 flat angles P-C4'-P energy: -72.877 tors. eta vs tors. theta energy: -70.711 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: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1277.931715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.931715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.016505 (E_RNA) where: Base-Base interactions energy: -777.889 where: short stacking energy: -360.358 Base-Backbone interact. energy: 0.309 local terms energy: -501.436408 where: bonds (distance) C4'-P energy: -117.073 bonds (distance) P-C4' energy: -147.742 flat angles C4'-P-C4' energy: -140.688 flat angles P-C4'-P energy: -66.534 tors. eta vs tors. theta energy: -29.400 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -2974.663254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2974.663254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2974.985156 (E_RNA) where: Base-Base interactions energy: -2052.482 where: short stacking energy: -887.946 Base-Backbone interact. energy: -4.553 local terms energy: -917.949966 where: bonds (distance) C4'-P energy: -171.797 bonds (distance) P-C4' energy: -167.770 flat angles C4'-P-C4' energy: -202.551 flat angles P-C4'-P energy: -132.121 tors. eta vs tors. theta energy: -243.711 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: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -2850.230105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2850.230105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2851.238363 (E_RNA) where: Base-Base interactions energy: -1986.167 where: short stacking energy: -868.319 Base-Backbone interact. energy: -0.890 local terms energy: -864.181484 where: bonds (distance) C4'-P energy: -150.762 bonds (distance) P-C4' energy: -166.499 flat angles C4'-P-C4' energy: -181.386 flat angles P-C4'-P energy: -128.580 tors. eta vs tors. theta energy: -236.955 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: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -2826.866802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2826.866802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.603685 (E_RNA) where: Base-Base interactions energy: -1978.490 where: short stacking energy: -882.190 Base-Backbone interact. energy: -2.949 local terms energy: -846.164485 where: bonds (distance) C4'-P energy: -151.958 bonds (distance) P-C4' energy: -151.197 flat angles C4'-P-C4' energy: -173.896 flat angles P-C4'-P energy: -121.306 tors. eta vs tors. theta energy: -247.808 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: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -2606.755199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.755199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.638027 (E_RNA) where: Base-Base interactions energy: -1777.684 where: short stacking energy: -763.832 Base-Backbone interact. energy: -1.883 local terms energy: -828.071741 where: bonds (distance) C4'-P energy: -157.511 bonds (distance) P-C4' energy: -168.468 flat angles C4'-P-C4' energy: -179.766 flat angles P-C4'-P energy: -110.305 tors. eta vs tors. theta energy: -212.022 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: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -2581.411871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.411871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.676710 (E_RNA) where: Base-Base interactions energy: -1775.304 where: short stacking energy: -767.043 Base-Backbone interact. energy: 4.101 local terms energy: -810.473278 where: bonds (distance) C4'-P energy: -148.611 bonds (distance) P-C4' energy: -164.487 flat angles C4'-P-C4' energy: -175.514 flat angles P-C4'-P energy: -103.632 tors. eta vs tors. theta energy: -218.230 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: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -2297.404343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.404343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.056556 (E_RNA) where: Base-Base interactions energy: -1558.398 where: short stacking energy: -680.073 Base-Backbone interact. energy: -1.826 local terms energy: -737.832578 where: bonds (distance) C4'-P energy: -129.631 bonds (distance) P-C4' energy: -153.504 flat angles C4'-P-C4' energy: -172.165 flat angles P-C4'-P energy: -106.123 tors. eta vs tors. theta energy: -176.411 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: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -2145.952621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.952621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.122396 (E_RNA) where: Base-Base interactions energy: -1452.113 where: short stacking energy: -616.619 Base-Backbone interact. energy: -1.814 local terms energy: -692.195599 where: bonds (distance) C4'-P energy: -148.176 bonds (distance) P-C4' energy: -133.185 flat angles C4'-P-C4' energy: -155.921 flat angles P-C4'-P energy: -103.120 tors. eta vs tors. theta energy: -151.792 Dist. restrs. and SS energy: 0.170 (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: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1864.765039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.765039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.332456 (E_RNA) where: Base-Base interactions energy: -1232.462 where: short stacking energy: -556.574 Base-Backbone interact. energy: -1.964 local terms energy: -630.906253 where: bonds (distance) C4'-P energy: -108.771 bonds (distance) P-C4' energy: -142.095 flat angles C4'-P-C4' energy: -154.709 flat angles P-C4'-P energy: -85.533 tors. eta vs tors. theta energy: -139.798 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: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -1443.206134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.206134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.368479 (E_RNA) where: Base-Base interactions energy: -902.316 where: short stacking energy: -440.245 Base-Backbone interact. energy: 2.151 local terms energy: -544.204173 where: bonds (distance) C4'-P energy: -114.669 bonds (distance) P-C4' energy: -133.289 flat angles C4'-P-C4' energy: -145.382 flat angles P-C4'-P energy: -87.552 tors. eta vs tors. theta energy: -63.312 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1257.791619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.791619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.947712 (E_RNA) where: Base-Base interactions energy: -755.710 where: short stacking energy: -311.887 Base-Backbone interact. energy: 5.807 local terms energy: -508.044844 where: bonds (distance) C4'-P energy: -107.696 bonds (distance) P-C4' energy: -151.028 flat angles C4'-P-C4' energy: -137.959 flat angles P-C4'-P energy: -80.247 tors. eta vs tors. theta energy: -31.115 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: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -3009.155719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3009.155719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3009.697277 (E_RNA) where: Base-Base interactions energy: -2108.864 where: short stacking energy: -874.523 Base-Backbone interact. energy: -1.047 local terms energy: -899.786709 where: bonds (distance) C4'-P energy: -172.792 bonds (distance) P-C4' energy: -172.541 flat angles C4'-P-C4' energy: -183.609 flat angles P-C4'-P energy: -126.951 tors. eta vs tors. theta energy: -243.895 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: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -2887.042881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2887.042881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2888.788177 (E_RNA) where: Base-Base interactions energy: -2002.821 where: short stacking energy: -845.362 Base-Backbone interact. energy: -4.309 local terms energy: -881.658283 where: bonds (distance) C4'-P energy: -166.725 bonds (distance) P-C4' energy: -175.362 flat angles C4'-P-C4' energy: -176.817 flat angles P-C4'-P energy: -125.831 tors. eta vs tors. theta energy: -236.924 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -2789.510933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.510933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.726363 (E_RNA) where: Base-Base interactions energy: -1917.660 where: short stacking energy: -831.756 Base-Backbone interact. energy: -3.419 local terms energy: -868.647238 where: bonds (distance) C4'-P energy: -162.711 bonds (distance) P-C4' energy: -162.832 flat angles C4'-P-C4' energy: -193.231 flat angles P-C4'-P energy: -113.264 tors. eta vs tors. theta energy: -236.608 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -2651.685391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.685391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.944655 (E_RNA) where: Base-Base interactions energy: -1826.135 where: short stacking energy: -817.221 Base-Backbone interact. energy: -3.418 local terms energy: -822.391254 where: bonds (distance) C4'-P energy: -140.517 bonds (distance) P-C4' energy: -158.894 flat angles C4'-P-C4' energy: -178.220 flat angles P-C4'-P energy: -114.100 tors. eta vs tors. theta energy: -230.661 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: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -2573.376216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.376216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.850116 (E_RNA) where: Base-Base interactions energy: -1758.494 where: short stacking energy: -788.047 Base-Backbone interact. energy: -3.422 local terms energy: -811.933868 where: bonds (distance) C4'-P energy: -121.922 bonds (distance) P-C4' energy: -176.237 flat angles C4'-P-C4' energy: -174.371 flat angles P-C4'-P energy: -118.894 tors. eta vs tors. theta energy: -220.510 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: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -2318.140278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.140278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.402557 (E_RNA) where: Base-Base interactions energy: -1573.333 where: short stacking energy: -711.701 Base-Backbone interact. energy: -2.078 local terms energy: -742.991000 where: bonds (distance) C4'-P energy: -128.800 bonds (distance) P-C4' energy: -146.473 flat angles C4'-P-C4' energy: -158.326 flat angles P-C4'-P energy: -112.641 tors. eta vs tors. theta energy: -196.751 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: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -2181.171872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.171872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.452004 (E_RNA) where: Base-Base interactions energy: -1503.994 where: short stacking energy: -649.095 Base-Backbone interact. energy: 0.070 local terms energy: -677.528567 where: bonds (distance) C4'-P energy: -142.593 bonds (distance) P-C4' energy: -104.784 flat angles C4'-P-C4' energy: -163.379 flat angles P-C4'-P energy: -103.186 tors. eta vs tors. theta energy: -163.586 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: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1837.429719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.429719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.174355 (E_RNA) where: Base-Base interactions energy: -1234.553 where: short stacking energy: -521.135 Base-Backbone interact. energy: -0.261 local terms energy: -603.359878 where: bonds (distance) C4'-P energy: -117.922 bonds (distance) P-C4' energy: -141.110 flat angles C4'-P-C4' energy: -153.848 flat angles P-C4'-P energy: -78.548 tors. eta vs tors. theta energy: -111.933 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: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -1454.867277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.867277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.337056 (E_RNA) where: Base-Base interactions energy: -928.543 where: short stacking energy: -414.859 Base-Backbone interact. energy: 5.073 local terms energy: -531.866681 where: bonds (distance) C4'-P energy: -141.552 bonds (distance) P-C4' energy: -121.398 flat angles C4'-P-C4' energy: -132.411 flat angles P-C4'-P energy: -76.540 tors. eta vs tors. theta energy: -59.966 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: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1285.608721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.608721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.279546 (E_RNA) where: Base-Base interactions energy: -784.043 where: short stacking energy: -365.806 Base-Backbone interact. energy: -2.934 local terms energy: -500.303068 where: bonds (distance) C4'-P energy: -134.754 bonds (distance) P-C4' energy: -128.150 flat angles C4'-P-C4' energy: -126.683 flat angles P-C4'-P energy: -76.904 tors. eta vs tors. theta energy: -33.812 Dist. restrs. and SS energy: 1.671 (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: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -2968.189056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2968.189056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2968.821127 (E_RNA) where: Base-Base interactions energy: -2058.961 where: short stacking energy: -874.693 Base-Backbone interact. energy: -5.920 local terms energy: -903.941085 where: bonds (distance) C4'-P energy: -173.820 bonds (distance) P-C4' energy: -168.880 flat angles C4'-P-C4' energy: -186.397 flat angles P-C4'-P energy: -130.024 tors. eta vs tors. theta energy: -244.820 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: 2, replica: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -2885.821787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2885.821787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2886.423638 (E_RNA) where: Base-Base interactions energy: -2021.389 where: short stacking energy: -882.467 Base-Backbone interact. energy: -5.426 local terms energy: -859.609064 where: bonds (distance) C4'-P energy: -152.263 bonds (distance) P-C4' energy: -158.704 flat angles C4'-P-C4' energy: -194.812 flat angles P-C4'-P energy: -123.829 tors. eta vs tors. theta energy: -230.001 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: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -2753.040791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.040791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.396283 (E_RNA) where: Base-Base interactions energy: -1915.659 where: short stacking energy: -821.979 Base-Backbone interact. energy: -3.057 local terms energy: -834.680148 where: bonds (distance) C4'-P energy: -152.573 bonds (distance) P-C4' energy: -162.849 flat angles C4'-P-C4' energy: -176.365 flat angles P-C4'-P energy: -129.916 tors. eta vs tors. theta energy: -212.977 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: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -2678.301281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.301281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.420066 (E_RNA) where: Base-Base interactions energy: -1849.135 where: short stacking energy: -815.582 Base-Backbone interact. energy: -0.286 local terms energy: -828.999571 where: bonds (distance) C4'-P energy: -145.915 bonds (distance) P-C4' energy: -161.044 flat angles C4'-P-C4' energy: -171.613 flat angles P-C4'-P energy: -118.393 tors. eta vs tors. theta energy: -232.034 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: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -2556.199224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.199224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.633075 (E_RNA) where: Base-Base interactions energy: -1758.920 where: short stacking energy: -754.856 Base-Backbone interact. energy: 0.379 local terms energy: -798.092826 where: bonds (distance) C4'-P energy: -154.864 bonds (distance) P-C4' energy: -153.960 flat angles C4'-P-C4' energy: -170.065 flat angles P-C4'-P energy: -112.457 tors. eta vs tors. theta energy: -206.747 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: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -2254.261997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.261997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.021047 (E_RNA) where: Base-Base interactions energy: -1518.548 where: short stacking energy: -698.792 Base-Backbone interact. energy: -0.605 local terms energy: -736.868281 where: bonds (distance) C4'-P energy: -133.979 bonds (distance) P-C4' energy: -157.464 flat angles C4'-P-C4' energy: -168.780 flat angles P-C4'-P energy: -96.545 tors. eta vs tors. theta energy: -180.099 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -2182.179187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.179187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.496356 (E_RNA) where: Base-Base interactions energy: -1449.711 where: short stacking energy: -616.165 Base-Backbone interact. energy: -0.985 local terms energy: -732.801167 where: bonds (distance) C4'-P energy: -158.658 bonds (distance) P-C4' energy: -147.308 flat angles C4'-P-C4' energy: -165.410 flat angles P-C4'-P energy: -119.843 tors. eta vs tors. theta energy: -141.583 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1895.976838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.976838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.453374 (E_RNA) where: Base-Base interactions energy: -1253.935 where: short stacking energy: -568.222 Base-Backbone interact. energy: -1.989 local terms energy: -640.528605 where: bonds (distance) C4'-P energy: -121.228 bonds (distance) P-C4' energy: -153.415 flat angles C4'-P-C4' energy: -154.952 flat angles P-C4'-P energy: -75.701 tors. eta vs tors. theta energy: -135.233 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: 260 Temperature: 1.300000 Total energy: -1518.804739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.804739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.907517 (E_RNA) where: Base-Base interactions energy: -984.530 where: short stacking energy: -414.539 Base-Backbone interact. energy: -2.612 local terms energy: -532.765385 where: bonds (distance) C4'-P energy: -123.593 bonds (distance) P-C4' energy: -128.963 flat angles C4'-P-C4' energy: -138.473 flat angles P-C4'-P energy: -76.517 tors. eta vs tors. theta energy: -65.220 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: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -1307.465426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.465426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.090944 (E_RNA) where: Base-Base interactions energy: -796.390 where: short stacking energy: -350.040 Base-Backbone interact. energy: 2.160 local terms energy: -513.861206 where: bonds (distance) C4'-P energy: -127.707 bonds (distance) P-C4' energy: -142.286 flat angles C4'-P-C4' energy: -117.160 flat angles P-C4'-P energy: -82.563 tors. eta vs tors. theta energy: -44.146 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: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -2980.366848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2980.366848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2981.328075 (E_RNA) where: Base-Base interactions energy: -2108.933 where: short stacking energy: -897.342 Base-Backbone interact. energy: -5.137 local terms energy: -867.257959 where: bonds (distance) C4'-P energy: -155.481 bonds (distance) P-C4' energy: -152.085 flat angles C4'-P-C4' energy: -176.823 flat angles P-C4'-P energy: -139.260 tors. eta vs tors. theta energy: -243.609 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: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -2863.091397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2863.091397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2863.806952 (E_RNA) where: Base-Base interactions energy: -1978.670 where: short stacking energy: -871.502 Base-Backbone interact. energy: -1.681 local terms energy: -883.456392 where: bonds (distance) C4'-P energy: -166.161 bonds (distance) P-C4' energy: -161.179 flat angles C4'-P-C4' energy: -189.612 flat angles P-C4'-P energy: -133.761 tors. eta vs tors. theta energy: -232.743 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: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -2759.482760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.482760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.018727 (E_RNA) where: Base-Base interactions energy: -1953.791 where: short stacking energy: -815.707 Base-Backbone interact. energy: -4.318 local terms energy: -801.909488 where: bonds (distance) C4'-P energy: -150.613 bonds (distance) P-C4' energy: -147.116 flat angles C4'-P-C4' energy: -176.828 flat angles P-C4'-P energy: -107.444 tors. eta vs tors. theta energy: -219.909 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: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -2613.314836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.314836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.638312 (E_RNA) where: Base-Base interactions energy: -1800.175 where: short stacking energy: -797.312 Base-Backbone interact. energy: -2.290 local terms energy: -811.173330 where: bonds (distance) C4'-P energy: -154.013 bonds (distance) P-C4' energy: -132.659 flat angles C4'-P-C4' energy: -170.870 flat angles P-C4'-P energy: -117.974 tors. eta vs tors. theta energy: -235.658 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: 261 Temperature: 1.100000 Total energy: -2562.277891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.277891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.570571 (E_RNA) where: Base-Base interactions energy: -1774.060 where: short stacking energy: -768.925 Base-Backbone interact. energy: -2.177 local terms energy: -786.333485 where: bonds (distance) C4'-P energy: -163.812 bonds (distance) P-C4' energy: -152.123 flat angles C4'-P-C4' energy: -168.932 flat angles P-C4'-P energy: -97.246 tors. eta vs tors. theta energy: -204.220 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: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -2277.249092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.249092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.448627 (E_RNA) where: Base-Base interactions energy: -1541.905 where: short stacking energy: -693.478 Base-Backbone interact. energy: -1.208 local terms energy: -735.334760 where: bonds (distance) C4'-P energy: -131.380 bonds (distance) P-C4' energy: -145.699 flat angles C4'-P-C4' energy: -165.619 flat angles P-C4'-P energy: -112.756 tors. eta vs tors. theta energy: -179.880 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -2217.428157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.428157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.703822 (E_RNA) where: Base-Base interactions energy: -1522.562 where: short stacking energy: -666.737 Base-Backbone interact. energy: 1.624 local terms energy: -696.766074 where: bonds (distance) C4'-P energy: -131.730 bonds (distance) P-C4' energy: -140.732 flat angles C4'-P-C4' energy: -149.875 flat angles P-C4'-P energy: -102.352 tors. eta vs tors. theta energy: -172.076 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: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1893.523497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.523497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.276321 (E_RNA) where: Base-Base interactions energy: -1261.649 where: short stacking energy: -582.461 Base-Backbone interact. energy: -0.955 local terms energy: -631.672632 where: bonds (distance) C4'-P energy: -135.157 bonds (distance) P-C4' energy: -133.815 flat angles C4'-P-C4' energy: -142.425 flat angles P-C4'-P energy: -90.944 tors. eta vs tors. theta energy: -129.331 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: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -1471.626840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.626840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.172217 (E_RNA) where: Base-Base interactions energy: -927.598 where: short stacking energy: -438.235 Base-Backbone interact. energy: -1.487 local terms energy: -543.087693 where: bonds (distance) C4'-P energy: -136.820 bonds (distance) P-C4' energy: -145.783 flat angles C4'-P-C4' energy: -148.710 flat angles P-C4'-P energy: -58.448 tors. eta vs tors. theta energy: -53.327 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: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -1364.717539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.717539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.604746 (E_RNA) where: Base-Base interactions energy: -841.472 where: short stacking energy: -372.296 Base-Backbone interact. energy: -2.759 local terms energy: -521.373778 where: bonds (distance) C4'-P energy: -145.779 bonds (distance) P-C4' energy: -138.074 flat angles C4'-P-C4' energy: -134.233 flat angles P-C4'-P energy: -71.407 tors. eta vs tors. theta energy: -31.881 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: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -2981.247153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2981.247153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2981.768813 (E_RNA) where: Base-Base interactions energy: -2061.262 where: short stacking energy: -852.877 Base-Backbone interact. energy: -4.334 local terms energy: -916.172152 where: bonds (distance) C4'-P energy: -160.726 bonds (distance) P-C4' energy: -178.547 flat angles C4'-P-C4' energy: -195.270 flat angles P-C4'-P energy: -140.373 tors. eta vs tors. theta energy: -241.258 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: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -2869.333820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2869.333820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.060432 (E_RNA) where: Base-Base interactions energy: -1985.059 where: short stacking energy: -872.220 Base-Backbone interact. energy: -1.751 local terms energy: -883.250575 where: bonds (distance) C4'-P energy: -167.983 bonds (distance) P-C4' energy: -165.112 flat angles C4'-P-C4' energy: -188.692 flat angles P-C4'-P energy: -121.314 tors. eta vs tors. theta energy: -240.149 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: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -2793.091071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.091071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.689043 (E_RNA) where: Base-Base interactions energy: -1963.665 where: short stacking energy: -824.611 Base-Backbone interact. energy: 0.543 local terms energy: -830.566617 where: bonds (distance) C4'-P energy: -168.595 bonds (distance) P-C4' energy: -157.498 flat angles C4'-P-C4' energy: -169.837 flat angles P-C4'-P energy: -103.397 tors. eta vs tors. theta energy: -231.240 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: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -2572.505605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.505605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.543168 (E_RNA) where: Base-Base interactions energy: -1771.368 where: short stacking energy: -796.591 Base-Backbone interact. energy: -1.245 local terms energy: -800.930954 where: bonds (distance) C4'-P energy: -134.919 bonds (distance) P-C4' energy: -172.175 flat angles C4'-P-C4' energy: -174.744 flat angles P-C4'-P energy: -105.729 tors. eta vs tors. theta energy: -213.363 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: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -2552.876548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.876548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.118313 (E_RNA) where: Base-Base interactions energy: -1764.319 where: short stacking energy: -763.515 Base-Backbone interact. energy: -1.172 local terms energy: -787.627496 where: bonds (distance) C4'-P energy: -138.486 bonds (distance) P-C4' energy: -147.781 flat angles C4'-P-C4' energy: -187.006 flat angles P-C4'-P energy: -101.570 tors. eta vs tors. theta energy: -212.785 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: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -2276.672013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.672013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.526190 (E_RNA) where: Base-Base interactions energy: -1572.946 where: short stacking energy: -678.763 Base-Backbone interact. energy: -2.938 local terms energy: -701.641825 where: bonds (distance) C4'-P energy: -114.204 bonds (distance) P-C4' energy: -148.420 flat angles C4'-P-C4' energy: -160.634 flat angles P-C4'-P energy: -106.214 tors. eta vs tors. theta energy: -172.170 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: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -2210.515849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.515849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.017290 (E_RNA) where: Base-Base interactions energy: -1498.520 where: short stacking energy: -664.999 Base-Backbone interact. energy: 1.775 local terms energy: -714.272335 where: bonds (distance) C4'-P energy: -148.848 bonds (distance) P-C4' energy: -148.481 flat angles C4'-P-C4' energy: -160.909 flat angles P-C4'-P energy: -85.663 tors. eta vs tors. theta energy: -170.371 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: 8, replica: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1939.002674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.002674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.243666 (E_RNA) where: Base-Base interactions energy: -1305.686 where: short stacking energy: -586.243 Base-Backbone interact. energy: -1.297 local terms energy: -633.260725 where: bonds (distance) C4'-P energy: -127.218 bonds (distance) P-C4' energy: -124.611 flat angles C4'-P-C4' energy: -153.904 flat angles P-C4'-P energy: -92.078 tors. eta vs tors. theta energy: -135.451 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: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1435.139453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.139453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.641853 (E_RNA) where: Base-Base interactions energy: -895.172 where: short stacking energy: -415.767 Base-Backbone interact. energy: -1.766 local terms energy: -538.704251 where: bonds (distance) C4'-P energy: -133.325 bonds (distance) P-C4' energy: -157.690 flat angles C4'-P-C4' energy: -105.212 flat angles P-C4'-P energy: -80.238 tors. eta vs tors. theta energy: -62.239 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: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1350.031206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.031206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.922124 (E_RNA) where: Base-Base interactions energy: -852.234 where: short stacking energy: -402.578 Base-Backbone interact. energy: 6.719 local terms energy: -505.407141 where: bonds (distance) C4'-P energy: -114.589 bonds (distance) P-C4' energy: -147.024 flat angles C4'-P-C4' energy: -103.975 flat angles P-C4'-P energy: -71.502 tors. eta vs tors. theta energy: -68.318 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: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -3016.506344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3016.506344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3016.810692 (E_RNA) where: Base-Base interactions energy: -2107.195 where: short stacking energy: -879.546 Base-Backbone interact. energy: -4.463 local terms energy: -905.152782 where: bonds (distance) C4'-P energy: -163.557 bonds (distance) P-C4' energy: -170.713 flat angles C4'-P-C4' energy: -201.015 flat angles P-C4'-P energy: -130.870 tors. eta vs tors. theta energy: -238.998 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: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -2882.449561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2882.449561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2883.773498 (E_RNA) where: Base-Base interactions energy: -2047.035 where: short stacking energy: -868.212 Base-Backbone interact. energy: -3.943 local terms energy: -832.795116 where: bonds (distance) C4'-P energy: -143.915 bonds (distance) P-C4' energy: -156.522 flat angles C4'-P-C4' energy: -176.818 flat angles P-C4'-P energy: -120.678 tors. eta vs tors. theta energy: -234.863 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -2779.162501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.162501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.500478 (E_RNA) where: Base-Base interactions energy: -1937.921 where: short stacking energy: -831.351 Base-Backbone interact. energy: -3.031 local terms energy: -838.548398 where: bonds (distance) C4'-P energy: -166.410 bonds (distance) P-C4' energy: -157.518 flat angles C4'-P-C4' energy: -184.706 flat angles P-C4'-P energy: -107.453 tors. eta vs tors. theta energy: -222.461 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: 263 Temperature: 1.050000 Total energy: -2578.085840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.085840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.436843 (E_RNA) where: Base-Base interactions energy: -1760.755 where: short stacking energy: -779.673 Base-Backbone interact. energy: -0.192 local terms energy: -817.489988 where: bonds (distance) C4'-P energy: -161.378 bonds (distance) P-C4' energy: -159.513 flat angles C4'-P-C4' energy: -167.298 flat angles P-C4'-P energy: -124.307 tors. eta vs tors. theta energy: -204.995 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: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -2472.700701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.700701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.031806 (E_RNA) where: Base-Base interactions energy: -1687.165 where: short stacking energy: -732.938 Base-Backbone interact. energy: -3.463 local terms energy: -782.403423 where: bonds (distance) C4'-P energy: -154.875 bonds (distance) P-C4' energy: -146.268 flat angles C4'-P-C4' energy: -164.353 flat angles P-C4'-P energy: -120.444 tors. eta vs tors. theta energy: -196.464 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: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -2355.334012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.334012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.273210 (E_RNA) where: Base-Base interactions energy: -1615.744 where: short stacking energy: -702.706 Base-Backbone interact. energy: 0.619 local terms energy: -741.148178 where: bonds (distance) C4'-P energy: -150.829 bonds (distance) P-C4' energy: -131.070 flat angles C4'-P-C4' energy: -158.143 flat angles P-C4'-P energy: -111.438 tors. eta vs tors. theta energy: -189.668 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: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -2194.747578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.747578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.152101 (E_RNA) where: Base-Base interactions energy: -1481.036 where: short stacking energy: -638.715 Base-Backbone interact. energy: 2.747 local terms energy: -716.863450 where: bonds (distance) C4'-P energy: -154.334 bonds (distance) P-C4' energy: -149.187 flat angles C4'-P-C4' energy: -163.906 flat angles P-C4'-P energy: -89.678 tors. eta vs tors. theta energy: -159.758 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: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -2036.249313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.249313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.037570 (E_RNA) where: Base-Base interactions energy: -1373.040 where: short stacking energy: -602.149 Base-Backbone interact. energy: -3.509 local terms energy: -660.489071 where: bonds (distance) C4'-P energy: -124.161 bonds (distance) P-C4' energy: -142.180 flat angles C4'-P-C4' energy: -154.380 flat angles P-C4'-P energy: -93.474 tors. eta vs tors. theta energy: -146.295 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: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1392.381293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.381293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.095925 (E_RNA) where: Base-Base interactions energy: -875.593 where: short stacking energy: -444.836 Base-Backbone interact. energy: 1.257 local terms energy: -518.759632 where: bonds (distance) C4'-P energy: -128.485 bonds (distance) P-C4' energy: -116.752 flat angles C4'-P-C4' energy: -139.612 flat angles P-C4'-P energy: -61.783 tors. eta vs tors. theta energy: -72.126 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: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -1380.898600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.898600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.614753 (E_RNA) where: Base-Base interactions energy: -829.710 where: short stacking energy: -377.121 Base-Backbone interact. energy: -0.937 local terms energy: -550.967722 where: bonds (distance) C4'-P energy: -152.605 bonds (distance) P-C4' energy: -127.772 flat angles C4'-P-C4' energy: -131.034 flat angles P-C4'-P energy: -91.798 tors. eta vs tors. theta energy: -47.758 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: 1, replica: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -2966.421607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2966.421607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2966.863867 (E_RNA) where: Base-Base interactions energy: -2080.371 where: short stacking energy: -849.578 Base-Backbone interact. energy: -4.434 local terms energy: -882.059203 where: bonds (distance) C4'-P energy: -146.641 bonds (distance) P-C4' energy: -177.552 flat angles C4'-P-C4' energy: -183.304 flat angles P-C4'-P energy: -137.300 tors. eta vs tors. theta energy: -237.261 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: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -2873.303486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2873.303486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2874.527619 (E_RNA) where: Base-Base interactions energy: -2007.205 where: short stacking energy: -875.340 Base-Backbone interact. energy: -3.362 local terms energy: -863.961002 where: bonds (distance) C4'-P energy: -160.751 bonds (distance) P-C4' energy: -157.925 flat angles C4'-P-C4' energy: -193.651 flat angles P-C4'-P energy: -112.137 tors. eta vs tors. theta energy: -239.498 Dist. restrs. and SS energy: 1.224 (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: 264 Temperature: 1.000000 Total energy: -2798.600603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.600603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.749676 (E_RNA) where: Base-Base interactions energy: -1943.238 where: short stacking energy: -819.193 Base-Backbone interact. energy: -2.817 local terms energy: -852.695368 where: bonds (distance) C4'-P energy: -157.676 bonds (distance) P-C4' energy: -160.663 flat angles C4'-P-C4' energy: -183.731 flat angles P-C4'-P energy: -120.569 tors. eta vs tors. theta energy: -230.056 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: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -2576.365168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.365168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.495693 (E_RNA) where: Base-Base interactions energy: -1767.034 where: short stacking energy: -756.290 Base-Backbone interact. energy: -5.205 local terms energy: -804.257412 where: bonds (distance) C4'-P energy: -136.562 bonds (distance) P-C4' energy: -165.908 flat angles C4'-P-C4' energy: -185.872 flat angles P-C4'-P energy: -119.878 tors. eta vs tors. theta energy: -196.037 Dist. restrs. and SS energy: 0.131 (S_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: 264 Temperature: 1.100000 Total energy: -2478.570772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.570772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.122558 (E_RNA) where: Base-Base interactions energy: -1706.600 where: short stacking energy: -755.605 Base-Backbone interact. energy: -3.319 local terms energy: -769.203396 where: bonds (distance) C4'-P energy: -123.343 bonds (distance) P-C4' energy: -146.427 flat angles C4'-P-C4' energy: -171.072 flat angles P-C4'-P energy: -115.125 tors. eta vs tors. theta energy: -213.237 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: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -2360.627729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.627729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.759237 (E_RNA) where: Base-Base interactions energy: -1603.703 where: short stacking energy: -709.185 Base-Backbone interact. energy: -1.373 local terms energy: -756.682588 where: bonds (distance) C4'-P energy: -143.029 bonds (distance) P-C4' energy: -144.365 flat angles C4'-P-C4' energy: -166.253 flat angles P-C4'-P energy: -108.223 tors. eta vs tors. theta energy: -194.812 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: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -2231.511579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.511579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.702938 (E_RNA) where: Base-Base interactions energy: -1494.991 where: short stacking energy: -661.868 Base-Backbone interact. energy: -2.314 local terms energy: -734.397370 where: bonds (distance) C4'-P energy: -140.839 bonds (distance) P-C4' energy: -148.953 flat angles C4'-P-C4' energy: -159.430 flat angles P-C4'-P energy: -116.812 tors. eta vs tors. theta energy: -168.364 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: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -2022.258096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.258096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.716758 (E_RNA) where: Base-Base interactions energy: -1335.731 where: short stacking energy: -602.206 Base-Backbone interact. energy: -2.582 local terms energy: -684.403021 where: bonds (distance) C4'-P energy: -141.877 bonds (distance) P-C4' energy: -120.345 flat angles C4'-P-C4' energy: -158.126 flat angles P-C4'-P energy: -120.435 tors. eta vs tors. theta energy: -143.620 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: 9, replica: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1422.670542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.670542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.228807 (E_RNA) where: Base-Base interactions energy: -844.141 where: short stacking energy: -408.378 Base-Backbone interact. energy: 3.384 local terms energy: -582.472326 where: bonds (distance) C4'-P energy: -149.007 bonds (distance) P-C4' energy: -144.495 flat angles C4'-P-C4' energy: -116.262 flat angles P-C4'-P energy: -107.052 tors. eta vs tors. theta energy: -65.656 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: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -1267.641224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.641224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.717258 (E_RNA) where: Base-Base interactions energy: -760.364 where: short stacking energy: -365.503 Base-Backbone interact. energy: -1.472 local terms energy: -506.881175 where: bonds (distance) C4'-P energy: -129.758 bonds (distance) P-C4' energy: -113.083 flat angles C4'-P-C4' energy: -135.711 flat angles P-C4'-P energy: -85.165 tors. eta vs tors. theta energy: -43.165 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: 1, replica: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -2986.574556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2986.574556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2986.825290 (E_RNA) where: Base-Base interactions energy: -2092.929 where: short stacking energy: -880.351 Base-Backbone interact. energy: -2.483 local terms energy: -891.412811 where: bonds (distance) C4'-P energy: -165.104 bonds (distance) P-C4' energy: -174.791 flat angles C4'-P-C4' energy: -192.595 flat angles P-C4'-P energy: -122.470 tors. eta vs tors. theta energy: -236.453 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: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -2861.217628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2861.217628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2863.635572 (E_RNA) where: Base-Base interactions energy: -2029.174 where: short stacking energy: -890.167 Base-Backbone interact. energy: 2.683 local terms energy: -837.144045 where: bonds (distance) C4'-P energy: -162.053 bonds (distance) P-C4' energy: -152.505 flat angles C4'-P-C4' energy: -181.421 flat angles P-C4'-P energy: -114.661 tors. eta vs tors. theta energy: -226.504 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -2814.104226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2814.104226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2814.433773 (E_RNA) where: Base-Base interactions energy: -1991.311 where: short stacking energy: -843.209 Base-Backbone interact. energy: 0.372 local terms energy: -823.494658 where: bonds (distance) C4'-P energy: -142.744 bonds (distance) P-C4' energy: -164.023 flat angles C4'-P-C4' energy: -178.874 flat angles P-C4'-P energy: -109.117 tors. eta vs tors. theta energy: -228.736 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: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -2550.115774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.115774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.342635 (E_RNA) where: Base-Base interactions energy: -1754.253 where: short stacking energy: -762.308 Base-Backbone interact. energy: 0.393 local terms energy: -797.482049 where: bonds (distance) C4'-P energy: -146.581 bonds (distance) P-C4' energy: -154.217 flat angles C4'-P-C4' energy: -179.539 flat angles P-C4'-P energy: -117.450 tors. eta vs tors. theta energy: -199.695 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -2488.349629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.349629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.185370 (E_RNA) where: Base-Base interactions energy: -1709.976 where: short stacking energy: -774.046 Base-Backbone interact. energy: 0.095 local terms energy: -779.303952 where: bonds (distance) C4'-P energy: -151.013 bonds (distance) P-C4' energy: -157.159 flat angles C4'-P-C4' energy: -165.329 flat angles P-C4'-P energy: -108.478 tors. eta vs tors. theta energy: -197.323 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: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -2319.993846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.993846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.635829 (E_RNA) where: Base-Base interactions energy: -1605.679 where: short stacking energy: -691.314 Base-Backbone interact. energy: -1.847 local terms energy: -713.110373 where: bonds (distance) C4'-P energy: -128.920 bonds (distance) P-C4' energy: -133.121 flat angles C4'-P-C4' energy: -171.666 flat angles P-C4'-P energy: -109.806 tors. eta vs tors. theta energy: -169.597 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: 7, replica: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -2174.369086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.369086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.227561 (E_RNA) where: Base-Base interactions energy: -1436.989 where: short stacking energy: -654.824 Base-Backbone interact. energy: -1.061 local terms energy: -737.177216 where: bonds (distance) C4'-P energy: -136.522 bonds (distance) P-C4' energy: -161.564 flat angles C4'-P-C4' energy: -164.052 flat angles P-C4'-P energy: -100.095 tors. eta vs tors. theta energy: -174.944 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: 265 Temperature: 1.250000 Total energy: -1986.893704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.893704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.425901 (E_RNA) where: Base-Base interactions energy: -1341.576 where: short stacking energy: -591.135 Base-Backbone interact. energy: -3.244 local terms energy: -642.606227 where: bonds (distance) C4'-P energy: -134.278 bonds (distance) P-C4' energy: -154.415 flat angles C4'-P-C4' energy: -137.999 flat angles P-C4'-P energy: -90.150 tors. eta vs tors. theta energy: -125.765 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: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -1391.749228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.749228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.551470 (E_RNA) where: Base-Base interactions energy: -849.107 where: short stacking energy: -416.554 Base-Backbone interact. energy: 0.004 local terms energy: -543.448767 where: bonds (distance) C4'-P energy: -102.604 bonds (distance) P-C4' energy: -141.584 flat angles C4'-P-C4' energy: -134.146 flat angles P-C4'-P energy: -90.212 tors. eta vs tors. theta energy: -74.903 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: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -1317.584255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.584255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.561668 (E_RNA) where: Base-Base interactions energy: -825.220 where: short stacking energy: -356.392 Base-Backbone interact. energy: 5.131 local terms energy: -498.472390 where: bonds (distance) C4'-P energy: -119.487 bonds (distance) P-C4' energy: -144.984 flat angles C4'-P-C4' energy: -131.510 flat angles P-C4'-P energy: -66.700 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 0.977 (S_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: 266 Temperature: 0.900000 Total energy: -2995.712088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2995.712088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2996.242529 (E_RNA) where: Base-Base interactions energy: -2097.969 where: short stacking energy: -883.747 Base-Backbone interact. energy: -0.357 local terms energy: -897.915897 where: bonds (distance) C4'-P energy: -166.353 bonds (distance) P-C4' energy: -155.095 flat angles C4'-P-C4' energy: -195.640 flat angles P-C4'-P energy: -135.449 tors. eta vs tors. theta energy: -245.379 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: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -2879.934546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2879.934546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2880.711151 (E_RNA) where: Base-Base interactions energy: -1993.592 where: short stacking energy: -853.429 Base-Backbone interact. energy: -2.824 local terms energy: -884.294994 where: bonds (distance) C4'-P energy: -148.909 bonds (distance) P-C4' energy: -180.665 flat angles C4'-P-C4' energy: -185.366 flat angles P-C4'-P energy: -127.061 tors. eta vs tors. theta energy: -242.293 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: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -2811.626228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2811.626228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2811.765769 (E_RNA) where: Base-Base interactions energy: -1940.100 where: short stacking energy: -824.023 Base-Backbone interact. energy: -3.450 local terms energy: -868.216276 where: bonds (distance) C4'-P energy: -146.451 bonds (distance) P-C4' energy: -167.242 flat angles C4'-P-C4' energy: -187.935 flat angles P-C4'-P energy: -128.470 tors. eta vs tors. theta energy: -238.119 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: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -2592.063574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.063574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.343770 (E_RNA) where: Base-Base interactions energy: -1776.957 where: short stacking energy: -750.752 Base-Backbone interact. energy: -0.465 local terms energy: -814.921616 where: bonds (distance) C4'-P energy: -145.975 bonds (distance) P-C4' energy: -168.776 flat angles C4'-P-C4' energy: -173.583 flat angles P-C4'-P energy: -116.460 tors. eta vs tors. theta energy: -210.127 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: 5, replica: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -2472.742533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.742533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.978512 (E_RNA) where: Base-Base interactions energy: -1709.493 where: short stacking energy: -758.021 Base-Backbone interact. energy: 2.576 local terms energy: -766.061469 where: bonds (distance) C4'-P energy: -120.069 bonds (distance) P-C4' energy: -157.100 flat angles C4'-P-C4' energy: -165.251 flat angles P-C4'-P energy: -114.696 tors. eta vs tors. theta energy: -208.946 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: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -2287.709742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.709742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.682150 (E_RNA) where: Base-Base interactions energy: -1517.728 where: short stacking energy: -663.309 Base-Backbone interact. energy: -3.470 local terms energy: -767.484794 where: bonds (distance) C4'-P energy: -164.088 bonds (distance) P-C4' energy: -173.249 flat angles C4'-P-C4' energy: -149.529 flat angles P-C4'-P energy: -105.013 tors. eta vs tors. theta energy: -175.606 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: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -2225.753700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.753700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.183298 (E_RNA) where: Base-Base interactions energy: -1540.966 where: short stacking energy: -675.650 Base-Backbone interact. energy: 0.195 local terms energy: -685.412207 where: bonds (distance) C4'-P energy: -128.176 bonds (distance) P-C4' energy: -144.016 flat angles C4'-P-C4' energy: -160.093 flat angles P-C4'-P energy: -82.644 tors. eta vs tors. theta energy: -170.483 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: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1944.117737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.117737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.845720 (E_RNA) where: Base-Base interactions energy: -1301.515 where: short stacking energy: -576.652 Base-Backbone interact. energy: -0.910 local terms energy: -642.420626 where: bonds (distance) C4'-P energy: -117.858 bonds (distance) P-C4' energy: -139.691 flat angles C4'-P-C4' energy: -157.149 flat angles P-C4'-P energy: -88.646 tors. eta vs tors. theta energy: -139.077 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: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1402.728711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.728711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.968126 (E_RNA) where: Base-Base interactions energy: -836.803 where: short stacking energy: -403.124 Base-Backbone interact. energy: -1.369 local terms energy: -566.795333 where: bonds (distance) C4'-P energy: -136.330 bonds (distance) P-C4' energy: -136.062 flat angles C4'-P-C4' energy: -148.301 flat angles P-C4'-P energy: -82.439 tors. eta vs tors. theta energy: -63.663 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -1284.715714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.715714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.128213 (E_RNA) where: Base-Base interactions energy: -808.174 where: short stacking energy: -396.171 Base-Backbone interact. energy: -1.613 local terms energy: -475.341177 where: bonds (distance) C4'-P energy: -117.741 bonds (distance) P-C4' energy: -116.737 flat angles C4'-P-C4' energy: -113.365 flat angles P-C4'-P energy: -88.092 tors. eta vs tors. theta energy: -39.406 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: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -3020.260536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3020.260536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3020.559916 (E_RNA) where: Base-Base interactions energy: -2106.788 where: short stacking energy: -863.840 Base-Backbone interact. energy: -5.314 local terms energy: -908.457831 where: bonds (distance) C4'-P energy: -166.653 bonds (distance) P-C4' energy: -170.926 flat angles C4'-P-C4' energy: -188.248 flat angles P-C4'-P energy: -145.592 tors. eta vs tors. theta energy: -237.040 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: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -2858.039117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2858.039117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2859.148473 (E_RNA) where: Base-Base interactions energy: -2014.511 where: short stacking energy: -870.883 Base-Backbone interact. energy: -3.815 local terms energy: -840.821611 where: bonds (distance) C4'-P energy: -150.458 bonds (distance) P-C4' energy: -149.818 flat angles C4'-P-C4' energy: -183.963 flat angles P-C4'-P energy: -132.496 tors. eta vs tors. theta energy: -224.087 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -2791.936386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.936386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.661735 (E_RNA) where: Base-Base interactions energy: -1958.410 where: short stacking energy: -828.314 Base-Backbone interact. energy: -0.017 local terms energy: -834.234520 where: bonds (distance) C4'-P energy: -162.756 bonds (distance) P-C4' energy: -169.635 flat angles C4'-P-C4' energy: -171.073 flat angles P-C4'-P energy: -106.572 tors. eta vs tors. theta energy: -224.198 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: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -2624.607136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.607136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.565423 (E_RNA) where: Base-Base interactions energy: -1795.035 where: short stacking energy: -755.832 Base-Backbone interact. energy: -2.404 local terms energy: -828.127081 where: bonds (distance) C4'-P energy: -158.573 bonds (distance) P-C4' energy: -167.369 flat angles C4'-P-C4' energy: -166.398 flat angles P-C4'-P energy: -120.815 tors. eta vs tors. theta energy: -214.972 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: 5, replica: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -2468.165718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.165718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.617558 (E_RNA) where: Base-Base interactions energy: -1679.250 where: short stacking energy: -724.395 Base-Backbone interact. energy: -5.264 local terms energy: -784.103192 where: bonds (distance) C4'-P energy: -132.569 bonds (distance) P-C4' energy: -141.941 flat angles C4'-P-C4' energy: -183.352 flat angles P-C4'-P energy: -117.287 tors. eta vs tors. theta energy: -208.954 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: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -2298.857278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.857278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.373834 (E_RNA) where: Base-Base interactions energy: -1578.904 where: short stacking energy: -673.211 Base-Backbone interact. energy: -1.509 local terms energy: -718.960723 where: bonds (distance) C4'-P energy: -138.357 bonds (distance) P-C4' energy: -136.391 flat angles C4'-P-C4' energy: -162.624 flat angles P-C4'-P energy: -103.653 tors. eta vs tors. theta energy: -177.937 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: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -2226.817755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.817755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.736590 (E_RNA) where: Base-Base interactions energy: -1507.480 where: short stacking energy: -644.445 Base-Backbone interact. energy: -2.965 local terms energy: -717.290892 where: bonds (distance) C4'-P energy: -122.914 bonds (distance) P-C4' energy: -140.450 flat angles C4'-P-C4' energy: -160.508 flat angles P-C4'-P energy: -121.206 tors. eta vs tors. theta energy: -172.213 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: 8, replica: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -2026.929906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.929906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.603911 (E_RNA) where: Base-Base interactions energy: -1364.906 where: short stacking energy: -612.257 Base-Backbone interact. energy: 0.663 local terms energy: -663.360585 where: bonds (distance) C4'-P energy: -125.803 bonds (distance) P-C4' energy: -145.459 flat angles C4'-P-C4' energy: -140.900 flat angles P-C4'-P energy: -95.913 tors. eta vs tors. theta energy: -155.286 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: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1343.028181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.028181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.304746 (E_RNA) where: Base-Base interactions energy: -852.106 where: short stacking energy: -399.913 Base-Backbone interact. energy: 8.881 local terms energy: -500.080159 where: bonds (distance) C4'-P energy: -111.028 bonds (distance) P-C4' energy: -149.325 flat angles C4'-P-C4' energy: -121.457 flat angles P-C4'-P energy: -76.025 tors. eta vs tors. theta energy: -42.245 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: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1274.441235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.441235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.617360 (E_RNA) where: Base-Base interactions energy: -751.288 where: short stacking energy: -354.263 Base-Backbone interact. energy: 4.511 local terms energy: -530.840465 where: bonds (distance) C4'-P energy: -153.723 bonds (distance) P-C4' energy: -132.357 flat angles C4'-P-C4' energy: -126.204 flat angles P-C4'-P energy: -77.425 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -2977.849871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2977.849871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2978.083487 (E_RNA) where: Base-Base interactions energy: -2081.859 where: short stacking energy: -871.775 Base-Backbone interact. energy: -2.589 local terms energy: -893.635152 where: bonds (distance) C4'-P energy: -151.473 bonds (distance) P-C4' energy: -154.586 flat angles C4'-P-C4' energy: -214.484 flat angles P-C4'-P energy: -133.553 tors. eta vs tors. theta energy: -239.539 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: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -2898.089115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2898.089115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2898.539967 (E_RNA) where: Base-Base interactions energy: -2040.656 where: short stacking energy: -875.644 Base-Backbone interact. energy: 2.466 local terms energy: -860.349459 where: bonds (distance) C4'-P energy: -151.497 bonds (distance) P-C4' energy: -154.519 flat angles C4'-P-C4' energy: -189.227 flat angles P-C4'-P energy: -124.937 tors. eta vs tors. theta energy: -240.169 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: 268 Temperature: 1.000000 Total energy: -2753.073472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.073472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.621092 (E_RNA) where: Base-Base interactions energy: -1878.357 where: short stacking energy: -814.291 Base-Backbone interact. energy: 3.262 local terms energy: -878.526063 where: bonds (distance) C4'-P energy: -159.748 bonds (distance) P-C4' energy: -168.543 flat angles C4'-P-C4' energy: -187.161 flat angles P-C4'-P energy: -127.351 tors. eta vs tors. theta energy: -235.723 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: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -2658.684012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.684012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.968387 (E_RNA) where: Base-Base interactions energy: -1858.374 where: short stacking energy: -807.564 Base-Backbone interact. energy: -3.324 local terms energy: -797.270304 where: bonds (distance) C4'-P energy: -144.312 bonds (distance) P-C4' energy: -147.518 flat angles C4'-P-C4' energy: -178.105 flat angles P-C4'-P energy: -105.977 tors. eta vs tors. theta energy: -221.357 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: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -2541.975109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.975109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.467524 (E_RNA) where: Base-Base interactions energy: -1764.042 where: short stacking energy: -769.371 Base-Backbone interact. energy: 3.282 local terms energy: -781.707657 where: bonds (distance) C4'-P energy: -138.183 bonds (distance) P-C4' energy: -143.418 flat angles C4'-P-C4' energy: -165.295 flat angles P-C4'-P energy: -126.848 tors. eta vs tors. theta energy: -207.963 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: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -2329.498571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.498571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.161735 (E_RNA) where: Base-Base interactions energy: -1601.976 where: short stacking energy: -686.055 Base-Backbone interact. energy: -2.700 local terms energy: -725.486132 where: bonds (distance) C4'-P energy: -139.514 bonds (distance) P-C4' energy: -141.390 flat angles C4'-P-C4' energy: -161.414 flat angles P-C4'-P energy: -110.276 tors. eta vs tors. theta energy: -172.892 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: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -2222.576098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.576098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.760036 (E_RNA) where: Base-Base interactions energy: -1527.897 where: short stacking energy: -672.211 Base-Backbone interact. energy: -5.514 local terms energy: -690.349152 where: bonds (distance) C4'-P energy: -131.260 bonds (distance) P-C4' energy: -139.095 flat angles C4'-P-C4' energy: -151.708 flat angles P-C4'-P energy: -105.621 tors. eta vs tors. theta energy: -162.666 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: 8, replica: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -2043.301509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.301509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.349261 (E_RNA) where: Base-Base interactions energy: -1354.837 where: short stacking energy: -598.768 Base-Backbone interact. energy: -1.300 local terms energy: -688.212526 where: bonds (distance) C4'-P energy: -149.428 bonds (distance) P-C4' energy: -147.306 flat angles C4'-P-C4' energy: -155.478 flat angles P-C4'-P energy: -92.881 tors. eta vs tors. theta energy: -143.120 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: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1365.450172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.450172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.306828 (E_RNA) where: Base-Base interactions energy: -804.545 where: short stacking energy: -393.034 Base-Backbone interact. energy: -0.275 local terms energy: -561.486315 where: bonds (distance) C4'-P energy: -122.144 bonds (distance) P-C4' energy: -141.943 flat angles C4'-P-C4' energy: -120.640 flat angles P-C4'-P energy: -97.700 tors. eta vs tors. theta energy: -79.060 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: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1288.801473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.801473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.712824 (E_RNA) where: Base-Base interactions energy: -775.729 where: short stacking energy: -368.737 Base-Backbone interact. energy: 8.689 local terms energy: -522.672769 where: bonds (distance) C4'-P energy: -115.940 bonds (distance) P-C4' energy: -145.714 flat angles C4'-P-C4' energy: -125.320 flat angles P-C4'-P energy: -77.462 tors. eta vs tors. theta energy: -58.237 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: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -3008.176083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3008.176083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3008.660751 (E_RNA) where: Base-Base interactions energy: -2080.661 where: short stacking energy: -865.596 Base-Backbone interact. energy: -5.507 local terms energy: -922.492161 where: bonds (distance) C4'-P energy: -171.799 bonds (distance) P-C4' energy: -161.125 flat angles C4'-P-C4' energy: -204.033 flat angles P-C4'-P energy: -145.295 tors. eta vs tors. theta energy: -240.241 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: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -2869.813680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2869.813680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.760253 (E_RNA) where: Base-Base interactions energy: -2037.509 where: short stacking energy: -857.713 Base-Backbone interact. energy: -5.764 local terms energy: -827.487125 where: bonds (distance) C4'-P energy: -130.266 bonds (distance) P-C4' energy: -180.607 flat angles C4'-P-C4' energy: -163.838 flat angles P-C4'-P energy: -121.547 tors. eta vs tors. theta energy: -231.228 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: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -2743.456630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.456630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.009931 (E_RNA) where: Base-Base interactions energy: -1945.223 where: short stacking energy: -805.087 Base-Backbone interact. energy: 3.763 local terms energy: -802.550643 where: bonds (distance) C4'-P energy: -147.648 bonds (distance) P-C4' energy: -151.265 flat angles C4'-P-C4' energy: -154.313 flat angles P-C4'-P energy: -116.687 tors. eta vs tors. theta energy: -232.638 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: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -2619.008177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.008177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.449133 (E_RNA) where: Base-Base interactions energy: -1828.476 where: short stacking energy: -789.287 Base-Backbone interact. energy: -3.841 local terms energy: -787.132270 where: bonds (distance) C4'-P energy: -142.243 bonds (distance) P-C4' energy: -143.269 flat angles C4'-P-C4' energy: -172.456 flat angles P-C4'-P energy: -108.132 tors. eta vs tors. theta energy: -221.033 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: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -2569.542030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.542030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.954553 (E_RNA) where: Base-Base interactions energy: -1795.306 where: short stacking energy: -767.652 Base-Backbone interact. energy: -1.553 local terms energy: -773.095007 where: bonds (distance) C4'-P energy: -159.140 bonds (distance) P-C4' energy: -149.239 flat angles C4'-P-C4' energy: -164.457 flat angles P-C4'-P energy: -94.797 tors. eta vs tors. theta energy: -205.462 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: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -2320.214941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.214941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.916831 (E_RNA) where: Base-Base interactions energy: -1605.321 where: short stacking energy: -706.904 Base-Backbone interact. energy: -1.995 local terms energy: -713.600921 where: bonds (distance) C4'-P energy: -134.308 bonds (distance) P-C4' energy: -152.084 flat angles C4'-P-C4' energy: -146.218 flat angles P-C4'-P energy: -93.459 tors. eta vs tors. theta energy: -187.532 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: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -2247.451704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.451704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.833576 (E_RNA) where: Base-Base interactions energy: -1546.654 where: short stacking energy: -677.462 Base-Backbone interact. energy: -4.301 local terms energy: -696.878096 where: bonds (distance) C4'-P energy: -130.311 bonds (distance) P-C4' energy: -145.913 flat angles C4'-P-C4' energy: -156.711 flat angles P-C4'-P energy: -88.481 tors. eta vs tors. theta energy: -175.463 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: 8, replica: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1966.316775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.316775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.338713 (E_RNA) where: Base-Base interactions energy: -1320.696 where: short stacking energy: -570.652 Base-Backbone interact. energy: 3.252 local terms energy: -649.894315 where: bonds (distance) C4'-P energy: -132.806 bonds (distance) P-C4' energy: -131.049 flat angles C4'-P-C4' energy: -162.313 flat angles P-C4'-P energy: -95.859 tors. eta vs tors. theta energy: -127.867 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: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -1418.053418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.053418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.367153 (E_RNA) where: Base-Base interactions energy: -878.068 where: short stacking energy: -421.960 Base-Backbone interact. energy: -0.758 local terms energy: -539.540925 where: bonds (distance) C4'-P energy: -154.274 bonds (distance) P-C4' energy: -127.539 flat angles C4'-P-C4' energy: -127.537 flat angles P-C4'-P energy: -71.241 tors. eta vs tors. theta energy: -58.951 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: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -1356.345208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.345208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.130468 (E_RNA) where: Base-Base interactions energy: -799.612 where: short stacking energy: -414.094 Base-Backbone interact. energy: 2.606 local terms energy: -560.125005 where: bonds (distance) C4'-P energy: -146.596 bonds (distance) P-C4' energy: -119.771 flat angles C4'-P-C4' energy: -127.781 flat angles P-C4'-P energy: -88.239 tors. eta vs tors. theta energy: -77.739 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: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -3003.357745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3003.357745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3003.752269 (E_RNA) where: Base-Base interactions energy: -2133.264 where: short stacking energy: -874.900 Base-Backbone interact. energy: -3.695 local terms energy: -866.793723 where: bonds (distance) C4'-P energy: -155.867 bonds (distance) P-C4' energy: -162.679 flat angles C4'-P-C4' energy: -185.394 flat angles P-C4'-P energy: -119.902 tors. eta vs tors. theta energy: -242.952 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: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -2882.176995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2882.176995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2883.010770 (E_RNA) where: Base-Base interactions energy: -2029.481 where: short stacking energy: -826.693 Base-Backbone interact. energy: 1.118 local terms energy: -854.648233 where: bonds (distance) C4'-P energy: -148.996 bonds (distance) P-C4' energy: -175.391 flat angles C4'-P-C4' energy: -186.120 flat angles P-C4'-P energy: -128.676 tors. eta vs tors. theta energy: -215.465 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: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -2795.854320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.854320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.036969 (E_RNA) where: Base-Base interactions energy: -1961.487 where: short stacking energy: -831.075 Base-Backbone interact. energy: -3.362 local terms energy: -831.187747 where: bonds (distance) C4'-P energy: -154.782 bonds (distance) P-C4' energy: -155.398 flat angles C4'-P-C4' energy: -190.196 flat angles P-C4'-P energy: -103.616 tors. eta vs tors. theta energy: -227.196 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: 270 Temperature: 1.050000 Total energy: -2622.953124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.953124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.991985 (E_RNA) where: Base-Base interactions energy: -1805.759 where: short stacking energy: -775.465 Base-Backbone interact. energy: -1.822 local terms energy: -816.410885 where: bonds (distance) C4'-P energy: -129.835 bonds (distance) P-C4' energy: -159.020 flat angles C4'-P-C4' energy: -186.349 flat angles P-C4'-P energy: -128.754 tors. eta vs tors. theta energy: -212.453 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: 5, replica: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -2571.155189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.155189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.099222 (E_RNA) where: Base-Base interactions energy: -1755.122 where: short stacking energy: -758.085 Base-Backbone interact. energy: -0.116 local terms energy: -816.860647 where: bonds (distance) C4'-P energy: -138.950 bonds (distance) P-C4' energy: -158.485 flat angles C4'-P-C4' energy: -178.822 flat angles P-C4'-P energy: -115.468 tors. eta vs tors. theta energy: -225.136 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: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -2304.928811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.928811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.554707 (E_RNA) where: Base-Base interactions energy: -1572.248 where: short stacking energy: -671.171 Base-Backbone interact. energy: -0.569 local terms energy: -732.738188 where: bonds (distance) C4'-P energy: -136.968 bonds (distance) P-C4' energy: -140.275 flat angles C4'-P-C4' energy: -176.321 flat angles P-C4'-P energy: -104.711 tors. eta vs tors. theta energy: -174.463 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: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -2179.661935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.661935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.818441 (E_RNA) where: Base-Base interactions energy: -1521.221 where: short stacking energy: -661.671 Base-Backbone interact. energy: -0.162 local terms energy: -658.434731 where: bonds (distance) C4'-P energy: -115.374 bonds (distance) P-C4' energy: -156.785 flat angles C4'-P-C4' energy: -146.398 flat angles P-C4'-P energy: -87.906 tors. eta vs tors. theta energy: -151.972 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1935.508365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.508365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.264541 (E_RNA) where: Base-Base interactions energy: -1295.998 where: short stacking energy: -577.637 Base-Backbone interact. energy: -1.472 local terms energy: -638.795045 where: bonds (distance) C4'-P energy: -128.305 bonds (distance) P-C4' energy: -133.517 flat angles C4'-P-C4' energy: -153.829 flat angles P-C4'-P energy: -98.269 tors. eta vs tors. theta energy: -124.874 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: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1378.168428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.168428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.507943 (E_RNA) where: Base-Base interactions energy: -892.932 where: short stacking energy: -400.832 Base-Backbone interact. energy: 3.441 local terms energy: -489.016959 where: bonds (distance) C4'-P energy: -126.536 bonds (distance) P-C4' energy: -141.639 flat angles C4'-P-C4' energy: -105.647 flat angles P-C4'-P energy: -62.232 tors. eta vs tors. theta energy: -52.963 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: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -1274.141988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.141988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.463338 (E_RNA) where: Base-Base interactions energy: -796.765 where: short stacking energy: -410.300 Base-Backbone interact. energy: 6.782 local terms energy: -485.480366 where: bonds (distance) C4'-P energy: -104.380 bonds (distance) P-C4' energy: -114.835 flat angles C4'-P-C4' energy: -126.458 flat angles P-C4'-P energy: -77.850 tors. eta vs tors. theta energy: -61.957 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: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -3008.368969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3008.368969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3008.996954 (E_RNA) where: Base-Base interactions energy: -2144.703 where: short stacking energy: -889.342 Base-Backbone interact. energy: -6.728 local terms energy: -857.566041 where: bonds (distance) C4'-P energy: -161.915 bonds (distance) P-C4' energy: -149.698 flat angles C4'-P-C4' energy: -180.651 flat angles P-C4'-P energy: -128.905 tors. eta vs tors. theta energy: -236.396 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: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -2914.297955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2914.297955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2916.031122 (E_RNA) where: Base-Base interactions energy: -2041.876 where: short stacking energy: -870.828 Base-Backbone interact. energy: -1.105 local terms energy: -873.050653 where: bonds (distance) C4'-P energy: -149.418 bonds (distance) P-C4' energy: -172.688 flat angles C4'-P-C4' energy: -192.892 flat angles P-C4'-P energy: -123.485 tors. eta vs tors. theta energy: -234.568 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -2782.059610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.059610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.648362 (E_RNA) where: Base-Base interactions energy: -1922.812 where: short stacking energy: -812.802 Base-Backbone interact. energy: -0.991 local terms energy: -858.845489 where: bonds (distance) C4'-P energy: -158.543 bonds (distance) P-C4' energy: -162.918 flat angles C4'-P-C4' energy: -182.396 flat angles P-C4'-P energy: -124.910 tors. eta vs tors. theta energy: -230.078 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: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -2640.521040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2640.521040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2641.227286 (E_RNA) where: Base-Base interactions energy: -1836.500 where: short stacking energy: -790.534 Base-Backbone interact. energy: -3.354 local terms energy: -801.372833 where: bonds (distance) C4'-P energy: -146.639 bonds (distance) P-C4' energy: -135.713 flat angles C4'-P-C4' energy: -176.251 flat angles P-C4'-P energy: -118.551 tors. eta vs tors. theta energy: -224.219 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: 271 Temperature: 1.100000 Total energy: -2557.005456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.005456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.426155 (E_RNA) where: Base-Base interactions energy: -1774.030 where: short stacking energy: -782.777 Base-Backbone interact. energy: -2.462 local terms energy: -780.933786 where: bonds (distance) C4'-P energy: -146.542 bonds (distance) P-C4' energy: -155.146 flat angles C4'-P-C4' energy: -166.151 flat angles P-C4'-P energy: -99.274 tors. eta vs tors. theta energy: -213.822 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: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -2338.022871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.022871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.497025 (E_RNA) where: Base-Base interactions energy: -1630.085 where: short stacking energy: -692.094 Base-Backbone interact. energy: 0.344 local terms energy: -708.756461 where: bonds (distance) C4'-P energy: -142.877 bonds (distance) P-C4' energy: -143.466 flat angles C4'-P-C4' energy: -153.379 flat angles P-C4'-P energy: -83.045 tors. eta vs tors. theta energy: -185.989 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: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -2163.242247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.242247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.008889 (E_RNA) where: Base-Base interactions energy: -1476.076 where: short stacking energy: -634.535 Base-Backbone interact. energy: -0.488 local terms energy: -687.444727 where: bonds (distance) C4'-P energy: -144.832 bonds (distance) P-C4' energy: -138.515 flat angles C4'-P-C4' energy: -132.728 flat angles P-C4'-P energy: -109.281 tors. eta vs tors. theta energy: -162.088 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: 271 Temperature: 1.250000 Total energy: -1985.529728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.529728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.245423 (E_RNA) where: Base-Base interactions energy: -1349.427 where: short stacking energy: -592.912 Base-Backbone interact. energy: -2.760 local terms energy: -635.058685 where: bonds (distance) C4'-P energy: -128.077 bonds (distance) P-C4' energy: -127.468 flat angles C4'-P-C4' energy: -152.879 flat angles P-C4'-P energy: -91.537 tors. eta vs tors. theta energy: -135.097 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1385.828214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.828214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.154633 (E_RNA) where: Base-Base interactions energy: -830.444 where: short stacking energy: -378.096 Base-Backbone interact. energy: -0.266 local terms energy: -556.444531 where: bonds (distance) C4'-P energy: -130.831 bonds (distance) P-C4' energy: -143.747 flat angles C4'-P-C4' energy: -128.801 flat angles P-C4'-P energy: -86.739 tors. eta vs tors. theta energy: -66.328 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1250.746548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.746548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.647674 (E_RNA) where: Base-Base interactions energy: -733.791 where: short stacking energy: -366.251 Base-Backbone interact. energy: 5.263 local terms energy: -523.119307 where: bonds (distance) C4'-P energy: -131.660 bonds (distance) P-C4' energy: -121.422 flat angles C4'-P-C4' energy: -146.610 flat angles P-C4'-P energy: -82.916 tors. eta vs tors. theta energy: -40.511 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: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -3011.531808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3011.531808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3012.000675 (E_RNA) where: Base-Base interactions energy: -2097.499 where: short stacking energy: -889.847 Base-Backbone interact. energy: -1.852 local terms energy: -912.649802 where: bonds (distance) C4'-P energy: -166.129 bonds (distance) P-C4' energy: -180.379 flat angles C4'-P-C4' energy: -183.553 flat angles P-C4'-P energy: -134.939 tors. eta vs tors. theta energy: -247.650 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: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -2904.366953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2904.366953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.699543 (E_RNA) where: Base-Base interactions energy: -2042.796 where: short stacking energy: -858.289 Base-Backbone interact. energy: -4.323 local terms energy: -857.580263 where: bonds (distance) C4'-P energy: -164.913 bonds (distance) P-C4' energy: -174.546 flat angles C4'-P-C4' energy: -176.336 flat angles P-C4'-P energy: -100.247 tors. eta vs tors. theta energy: -241.540 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: 272 Temperature: 1.000000 Total energy: -2774.150557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.150557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.678065 (E_RNA) where: Base-Base interactions energy: -1940.710 where: short stacking energy: -833.721 Base-Backbone interact. energy: -2.421 local terms energy: -831.546557 where: bonds (distance) C4'-P energy: -149.722 bonds (distance) P-C4' energy: -163.149 flat angles C4'-P-C4' energy: -174.457 flat angles P-C4'-P energy: -111.230 tors. eta vs tors. theta energy: -232.989 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: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -2629.027743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.027743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.439105 (E_RNA) where: Base-Base interactions energy: -1814.675 where: short stacking energy: -783.758 Base-Backbone interact. energy: -2.294 local terms energy: -812.469878 where: bonds (distance) C4'-P energy: -146.176 bonds (distance) P-C4' energy: -151.426 flat angles C4'-P-C4' energy: -178.243 flat angles P-C4'-P energy: -120.981 tors. eta vs tors. theta energy: -215.644 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: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -2549.707793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.707793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.418823 (E_RNA) where: Base-Base interactions energy: -1734.485 where: short stacking energy: -740.815 Base-Backbone interact. energy: -1.814 local terms energy: -814.119767 where: bonds (distance) C4'-P energy: -135.290 bonds (distance) P-C4' energy: -160.882 flat angles C4'-P-C4' energy: -181.341 flat angles P-C4'-P energy: -127.864 tors. eta vs tors. theta energy: -208.743 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: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -2288.414296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.414296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.014508 (E_RNA) where: Base-Base interactions energy: -1546.285 where: short stacking energy: -667.275 Base-Backbone interact. energy: -1.858 local terms energy: -740.872270 where: bonds (distance) C4'-P energy: -142.972 bonds (distance) P-C4' energy: -154.038 flat angles C4'-P-C4' energy: -169.701 flat angles P-C4'-P energy: -98.461 tors. eta vs tors. theta energy: -175.700 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: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -2166.256577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.256577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.467083 (E_RNA) where: Base-Base interactions energy: -1465.528 where: short stacking energy: -648.393 Base-Backbone interact. energy: -2.736 local terms energy: -699.203133 where: bonds (distance) C4'-P energy: -125.500 bonds (distance) P-C4' energy: -148.690 flat angles C4'-P-C4' energy: -156.329 flat angles P-C4'-P energy: -97.219 tors. eta vs tors. theta energy: -171.465 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: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1975.553924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.553924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.512701 (E_RNA) where: Base-Base interactions energy: -1327.034 where: short stacking energy: -587.133 Base-Backbone interact. energy: -1.864 local terms energy: -647.614419 where: bonds (distance) C4'-P energy: -114.380 bonds (distance) P-C4' energy: -139.312 flat angles C4'-P-C4' energy: -159.613 flat angles P-C4'-P energy: -89.633 tors. eta vs tors. theta energy: -144.678 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: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1418.363199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.363199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.089248 (E_RNA) where: Base-Base interactions energy: -896.567 where: short stacking energy: -422.270 Base-Backbone interact. energy: 5.047 local terms energy: -527.569309 where: bonds (distance) C4'-P energy: -139.360 bonds (distance) P-C4' energy: -106.255 flat angles C4'-P-C4' energy: -144.656 flat angles P-C4'-P energy: -75.788 tors. eta vs tors. theta energy: -61.511 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: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1272.277885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.277885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.519558 (E_RNA) where: Base-Base interactions energy: -782.267 where: short stacking energy: -366.813 Base-Backbone interact. energy: 4.437 local terms energy: -495.689578 where: bonds (distance) C4'-P energy: -138.681 bonds (distance) P-C4' energy: -129.743 flat angles C4'-P-C4' energy: -116.934 flat angles P-C4'-P energy: -78.819 tors. eta vs tors. theta energy: -31.513 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: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -2963.996033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2963.996033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2964.471481 (E_RNA) where: Base-Base interactions energy: -2069.120 where: short stacking energy: -860.011 Base-Backbone interact. energy: -6.631 local terms energy: -888.719939 where: bonds (distance) C4'-P energy: -165.926 bonds (distance) P-C4' energy: -175.627 flat angles C4'-P-C4' energy: -183.809 flat angles P-C4'-P energy: -131.728 tors. eta vs tors. theta energy: -231.629 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: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -2916.291424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2916.291424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2917.194482 (E_RNA) where: Base-Base interactions energy: -2036.934 where: short stacking energy: -884.040 Base-Backbone interact. energy: -2.610 local terms energy: -877.651289 where: bonds (distance) C4'-P energy: -159.993 bonds (distance) P-C4' energy: -157.798 flat angles C4'-P-C4' energy: -188.164 flat angles P-C4'-P energy: -137.541 tors. eta vs tors. theta energy: -234.155 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -2763.723117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.723117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.225725 (E_RNA) where: Base-Base interactions energy: -1920.820 where: short stacking energy: -826.294 Base-Backbone interact. energy: -3.363 local terms energy: -840.042259 where: bonds (distance) C4'-P energy: -148.342 bonds (distance) P-C4' energy: -149.004 flat angles C4'-P-C4' energy: -186.629 flat angles P-C4'-P energy: -132.002 tors. eta vs tors. theta energy: -224.065 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: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -2666.834094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.834094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.506057 (E_RNA) where: Base-Base interactions energy: -1864.340 where: short stacking energy: -820.493 Base-Backbone interact. energy: -5.038 local terms energy: -798.128422 where: bonds (distance) C4'-P energy: -132.599 bonds (distance) P-C4' energy: -148.562 flat angles C4'-P-C4' energy: -166.449 flat angles P-C4'-P energy: -112.982 tors. eta vs tors. theta energy: -237.536 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: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -2560.716481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.716481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.364257 (E_RNA) where: Base-Base interactions energy: -1775.190 where: short stacking energy: -788.322 Base-Backbone interact. energy: -0.467 local terms energy: -785.707174 where: bonds (distance) C4'-P energy: -140.773 bonds (distance) P-C4' energy: -143.626 flat angles C4'-P-C4' energy: -174.331 flat angles P-C4'-P energy: -93.678 tors. eta vs tors. theta energy: -233.300 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: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -2295.637232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.637232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.520208 (E_RNA) where: Base-Base interactions energy: -1572.010 where: short stacking energy: -668.173 Base-Backbone interact. energy: -1.412 local terms energy: -723.097467 where: bonds (distance) C4'-P energy: -129.475 bonds (distance) P-C4' energy: -146.431 flat angles C4'-P-C4' energy: -176.177 flat angles P-C4'-P energy: -106.111 tors. eta vs tors. theta energy: -164.904 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: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -2157.554583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.554583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.181465 (E_RNA) where: Base-Base interactions energy: -1488.317 where: short stacking energy: -625.522 Base-Backbone interact. energy: -8.110 local terms energy: -661.753878 where: bonds (distance) C4'-P energy: -129.908 bonds (distance) P-C4' energy: -133.403 flat angles C4'-P-C4' energy: -152.431 flat angles P-C4'-P energy: -94.875 tors. eta vs tors. theta energy: -151.137 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: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -2001.208573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.208573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.916490 (E_RNA) where: Base-Base interactions energy: -1338.250 where: short stacking energy: -618.677 Base-Backbone interact. energy: -1.858 local terms energy: -661.808847 where: bonds (distance) C4'-P energy: -136.899 bonds (distance) P-C4' energy: -147.331 flat angles C4'-P-C4' energy: -152.772 flat angles P-C4'-P energy: -87.603 tors. eta vs tors. theta energy: -137.204 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: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1388.049730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.049730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.957898 (E_RNA) where: Base-Base interactions energy: -834.804 where: short stacking energy: -385.079 Base-Backbone interact. energy: -4.040 local terms energy: -550.114577 where: bonds (distance) C4'-P energy: -143.003 bonds (distance) P-C4' energy: -158.568 flat angles C4'-P-C4' energy: -129.645 flat angles P-C4'-P energy: -70.030 tors. eta vs tors. theta energy: -48.869 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: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -1284.723109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.723109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.906883 (E_RNA) where: Base-Base interactions energy: -768.823 where: short stacking energy: -373.894 Base-Backbone interact. energy: -1.526 local terms energy: -515.557841 where: bonds (distance) C4'-P energy: -121.571 bonds (distance) P-C4' energy: -137.867 flat angles C4'-P-C4' energy: -129.147 flat angles P-C4'-P energy: -73.714 tors. eta vs tors. theta energy: -53.260 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: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -2974.304304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2974.304304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2974.741092 (E_RNA) where: Base-Base interactions energy: -2101.917 where: short stacking energy: -842.021 Base-Backbone interact. energy: -4.430 local terms energy: -868.394375 where: bonds (distance) C4'-P energy: -157.978 bonds (distance) P-C4' energy: -172.749 flat angles C4'-P-C4' energy: -189.920 flat angles P-C4'-P energy: -118.903 tors. eta vs tors. theta energy: -228.844 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: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -2892.766179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2892.766179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.164611 (E_RNA) where: Base-Base interactions energy: -2011.948 where: short stacking energy: -841.152 Base-Backbone interact. energy: -2.653 local terms energy: -878.564013 where: bonds (distance) C4'-P energy: -168.425 bonds (distance) P-C4' energy: -152.305 flat angles C4'-P-C4' energy: -195.021 flat angles P-C4'-P energy: -120.700 tors. eta vs tors. theta energy: -242.113 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: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -2773.704294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.704294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.301056 (E_RNA) where: Base-Base interactions energy: -1937.544 where: short stacking energy: -811.306 Base-Backbone interact. energy: -1.419 local terms energy: -835.337627 where: bonds (distance) C4'-P energy: -161.065 bonds (distance) P-C4' energy: -149.230 flat angles C4'-P-C4' energy: -173.362 flat angles P-C4'-P energy: -127.787 tors. eta vs tors. theta energy: -223.894 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: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -2627.138376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.138376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.037474 (E_RNA) where: Base-Base interactions energy: -1799.426 where: short stacking energy: -761.382 Base-Backbone interact. energy: -3.827 local terms energy: -824.784822 where: bonds (distance) C4'-P energy: -150.645 bonds (distance) P-C4' energy: -162.459 flat angles C4'-P-C4' energy: -179.112 flat angles P-C4'-P energy: -113.111 tors. eta vs tors. theta energy: -219.457 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: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -2578.548651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.548651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.841035 (E_RNA) where: Base-Base interactions energy: -1797.160 where: short stacking energy: -779.792 Base-Backbone interact. energy: -4.184 local terms energy: -777.497504 where: bonds (distance) C4'-P energy: -133.606 bonds (distance) P-C4' energy: -150.048 flat angles C4'-P-C4' energy: -153.663 flat angles P-C4'-P energy: -113.225 tors. eta vs tors. theta energy: -226.956 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: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -2354.192802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.192802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.615056 (E_RNA) where: Base-Base interactions energy: -1621.913 where: short stacking energy: -727.848 Base-Backbone interact. energy: 5.654 local terms energy: -738.355978 where: bonds (distance) C4'-P energy: -136.095 bonds (distance) P-C4' energy: -133.352 flat angles C4'-P-C4' energy: -176.075 flat angles P-C4'-P energy: -108.917 tors. eta vs tors. theta energy: -183.917 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: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -2205.594665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.594665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.072679 (E_RNA) where: Base-Base interactions energy: -1541.932 where: short stacking energy: -627.362 Base-Backbone interact. energy: 1.178 local terms energy: -665.319075 where: bonds (distance) C4'-P energy: -127.025 bonds (distance) P-C4' energy: -137.160 flat angles C4'-P-C4' energy: -157.271 flat angles P-C4'-P energy: -93.267 tors. eta vs tors. theta energy: -150.596 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: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1939.837628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.837628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.708003 (E_RNA) where: Base-Base interactions energy: -1309.482 where: short stacking energy: -585.219 Base-Backbone interact. energy: -2.646 local terms energy: -628.579426 where: bonds (distance) C4'-P energy: -126.014 bonds (distance) P-C4' energy: -127.789 flat angles C4'-P-C4' energy: -158.052 flat angles P-C4'-P energy: -85.693 tors. eta vs tors. theta energy: -131.032 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: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -1377.989439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.989439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.067558 (E_RNA) where: Base-Base interactions energy: -828.546 where: short stacking energy: -411.567 Base-Backbone interact. energy: 5.196 local terms energy: -555.718196 where: bonds (distance) C4'-P energy: -128.282 bonds (distance) P-C4' energy: -152.140 flat angles C4'-P-C4' energy: -134.314 flat angles P-C4'-P energy: -84.280 tors. eta vs tors. theta energy: -56.701 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: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -1290.912455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.912455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.534021 (E_RNA) where: Base-Base interactions energy: -806.193 where: short stacking energy: -412.807 Base-Backbone interact. energy: 2.186 local terms energy: -488.526435 where: bonds (distance) C4'-P energy: -116.006 bonds (distance) P-C4' energy: -132.471 flat angles C4'-P-C4' energy: -127.177 flat angles P-C4'-P energy: -59.943 tors. eta vs tors. theta energy: -52.929 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: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -2986.803157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2986.803157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2986.932815 (E_RNA) where: Base-Base interactions energy: -2096.156 where: short stacking energy: -894.627 Base-Backbone interact. energy: 2.406 local terms energy: -893.182686 where: bonds (distance) C4'-P energy: -173.200 bonds (distance) P-C4' energy: -161.689 flat angles C4'-P-C4' energy: -188.390 flat angles P-C4'-P energy: -131.924 tors. eta vs tors. theta energy: -237.980 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: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -2888.598638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2888.598638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.212831 (E_RNA) where: Base-Base interactions energy: -2007.225 where: short stacking energy: -842.965 Base-Backbone interact. energy: 0.568 local terms energy: -882.555756 where: bonds (distance) C4'-P energy: -161.037 bonds (distance) P-C4' energy: -159.478 flat angles C4'-P-C4' energy: -192.566 flat angles P-C4'-P energy: -127.325 tors. eta vs tors. theta energy: -242.150 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: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -2768.216117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.216117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.500994 (E_RNA) where: Base-Base interactions energy: -1943.468 where: short stacking energy: -814.665 Base-Backbone interact. energy: -3.923 local terms energy: -821.109468 where: bonds (distance) C4'-P energy: -150.451 bonds (distance) P-C4' energy: -162.502 flat angles C4'-P-C4' energy: -173.362 flat angles P-C4'-P energy: -116.875 tors. eta vs tors. theta energy: -217.920 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: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -2643.142803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.142803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.513326 (E_RNA) where: Base-Base interactions energy: -1833.144 where: short stacking energy: -794.590 Base-Backbone interact. energy: -4.285 local terms energy: -806.084897 where: bonds (distance) C4'-P energy: -160.285 bonds (distance) P-C4' energy: -154.683 flat angles C4'-P-C4' energy: -162.880 flat angles P-C4'-P energy: -119.484 tors. eta vs tors. theta energy: -208.753 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: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -2556.048540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.048540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.147438 (E_RNA) where: Base-Base interactions energy: -1779.733 where: short stacking energy: -748.945 Base-Backbone interact. energy: -4.788 local terms energy: -772.625880 where: bonds (distance) C4'-P energy: -153.675 bonds (distance) P-C4' energy: -150.420 flat angles C4'-P-C4' energy: -181.128 flat angles P-C4'-P energy: -97.358 tors. eta vs tors. theta energy: -190.044 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: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -2366.052498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.052498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.879576 (E_RNA) where: Base-Base interactions energy: -1607.561 where: short stacking energy: -684.320 Base-Backbone interact. energy: -2.253 local terms energy: -757.065595 where: bonds (distance) C4'-P energy: -125.205 bonds (distance) P-C4' energy: -160.825 flat angles C4'-P-C4' energy: -183.162 flat angles P-C4'-P energy: -103.302 tors. eta vs tors. theta energy: -184.572 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: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -2160.006200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.006200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.236526 (E_RNA) where: Base-Base interactions energy: -1504.477 where: short stacking energy: -650.043 Base-Backbone interact. energy: 6.291 local terms energy: -662.050732 where: bonds (distance) C4'-P energy: -137.854 bonds (distance) P-C4' energy: -145.675 flat angles C4'-P-C4' energy: -140.860 flat angles P-C4'-P energy: -89.359 tors. eta vs tors. theta energy: -148.303 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: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1872.896381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.896381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.385378 (E_RNA) where: Base-Base interactions energy: -1238.672 where: short stacking energy: -556.516 Base-Backbone interact. energy: 2.992 local terms energy: -637.706054 where: bonds (distance) C4'-P energy: -152.827 bonds (distance) P-C4' energy: -128.063 flat angles C4'-P-C4' energy: -138.006 flat angles P-C4'-P energy: -83.440 tors. eta vs tors. theta energy: -135.369 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: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -1434.588645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.588645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.956445 (E_RNA) where: Base-Base interactions energy: -906.230 where: short stacking energy: -429.825 Base-Backbone interact. energy: -4.922 local terms energy: -523.804309 where: bonds (distance) C4'-P energy: -133.171 bonds (distance) P-C4' energy: -136.124 flat angles C4'-P-C4' energy: -136.194 flat angles P-C4'-P energy: -56.718 tors. eta vs tors. theta energy: -61.598 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: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1262.906582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.906582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.703178 (E_RNA) where: Base-Base interactions energy: -762.964 where: short stacking energy: -379.545 Base-Backbone interact. energy: 3.484 local terms energy: -504.223764 where: bonds (distance) C4'-P energy: -137.365 bonds (distance) P-C4' energy: -143.681 flat angles C4'-P-C4' energy: -111.732 flat angles P-C4'-P energy: -81.352 tors. eta vs tors. theta energy: -30.094 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: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -2977.313775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2977.313775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2977.640397 (E_RNA) where: Base-Base interactions energy: -2102.746 where: short stacking energy: -868.423 Base-Backbone interact. energy: 2.882 local terms energy: -877.776586 where: bonds (distance) C4'-P energy: -165.281 bonds (distance) P-C4' energy: -151.287 flat angles C4'-P-C4' energy: -183.325 flat angles P-C4'-P energy: -130.895 tors. eta vs tors. theta energy: -246.989 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: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -2911.870904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2911.870904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.170355 (E_RNA) where: Base-Base interactions energy: -2056.029 where: short stacking energy: -881.377 Base-Backbone interact. energy: -1.509 local terms energy: -854.632352 where: bonds (distance) C4'-P energy: -163.800 bonds (distance) P-C4' energy: -149.234 flat angles C4'-P-C4' energy: -174.928 flat angles P-C4'-P energy: -121.397 tors. eta vs tors. theta energy: -245.275 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: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -2803.515946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.515946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.834627 (E_RNA) where: Base-Base interactions energy: -1956.569 where: short stacking energy: -797.743 Base-Backbone interact. energy: -1.811 local terms energy: -845.455029 where: bonds (distance) C4'-P energy: -162.276 bonds (distance) P-C4' energy: -152.296 flat angles C4'-P-C4' energy: -191.517 flat angles P-C4'-P energy: -116.788 tors. eta vs tors. theta energy: -222.577 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: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -2670.056795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.056795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.426398 (E_RNA) where: Base-Base interactions energy: -1836.700 where: short stacking energy: -775.794 Base-Backbone interact. energy: 0.022 local terms energy: -833.747574 where: bonds (distance) C4'-P energy: -154.369 bonds (distance) P-C4' energy: -175.078 flat angles C4'-P-C4' energy: -179.861 flat angles P-C4'-P energy: -113.602 tors. eta vs tors. theta energy: -210.837 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: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -2584.025089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.025089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.619630 (E_RNA) where: Base-Base interactions energy: -1796.204 where: short stacking energy: -810.618 Base-Backbone interact. energy: -2.041 local terms energy: -786.375092 where: bonds (distance) C4'-P energy: -132.215 bonds (distance) P-C4' energy: -165.849 flat angles C4'-P-C4' energy: -162.226 flat angles P-C4'-P energy: -120.677 tors. eta vs tors. theta energy: -205.409 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: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -2345.973805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.973805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.225391 (E_RNA) where: Base-Base interactions energy: -1585.500 where: short stacking energy: -728.415 Base-Backbone interact. energy: 11.610 local terms energy: -772.335690 where: bonds (distance) C4'-P energy: -150.143 bonds (distance) P-C4' energy: -145.043 flat angles C4'-P-C4' energy: -176.832 flat angles P-C4'-P energy: -108.136 tors. eta vs tors. theta energy: -192.182 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: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -2104.468926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.468926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.821120 (E_RNA) where: Base-Base interactions energy: -1421.762 where: short stacking energy: -652.385 Base-Backbone interact. energy: -2.672 local terms energy: -681.387172 where: bonds (distance) C4'-P energy: -136.627 bonds (distance) P-C4' energy: -156.686 flat angles C4'-P-C4' energy: -144.357 flat angles P-C4'-P energy: -88.547 tors. eta vs tors. theta energy: -155.170 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: 8, replica: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1847.540005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.540005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.371692 (E_RNA) where: Base-Base interactions energy: -1247.120 where: short stacking energy: -573.357 Base-Backbone interact. energy: -1.106 local terms energy: -600.145959 where: bonds (distance) C4'-P energy: -113.747 bonds (distance) P-C4' energy: -144.905 flat angles C4'-P-C4' energy: -136.461 flat angles P-C4'-P energy: -88.453 tors. eta vs tors. theta energy: -116.580 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: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -1444.880527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.880527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.577275 (E_RNA) where: Base-Base interactions energy: -893.395 where: short stacking energy: -445.701 Base-Backbone interact. energy: 1.571 local terms energy: -553.753715 where: bonds (distance) C4'-P energy: -144.749 bonds (distance) P-C4' energy: -132.730 flat angles C4'-P-C4' energy: -144.388 flat angles P-C4'-P energy: -68.850 tors. eta vs tors. theta energy: -63.037 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: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1242.590562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.590562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.414139 (E_RNA) where: Base-Base interactions energy: -757.246 where: short stacking energy: -379.234 Base-Backbone interact. energy: -1.781 local terms energy: -484.386369 where: bonds (distance) C4'-P energy: -121.444 bonds (distance) P-C4' energy: -130.091 flat angles C4'-P-C4' energy: -122.368 flat angles P-C4'-P energy: -67.898 tors. eta vs tors. theta energy: -42.585 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: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -3003.949672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3003.949672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3004.021836 (E_RNA) where: Base-Base interactions energy: -2105.337 where: short stacking energy: -885.357 Base-Backbone interact. energy: -1.955 local terms energy: -896.729174 where: bonds (distance) C4'-P energy: -156.770 bonds (distance) P-C4' energy: -162.516 flat angles C4'-P-C4' energy: -199.228 flat angles P-C4'-P energy: -135.639 tors. eta vs tors. theta energy: -242.576 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -2905.599196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2905.599196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.628886 (E_RNA) where: Base-Base interactions energy: -2025.333 where: short stacking energy: -848.206 Base-Backbone interact. energy: -2.541 local terms energy: -878.755026 where: bonds (distance) C4'-P energy: -162.091 bonds (distance) P-C4' energy: -163.446 flat angles C4'-P-C4' energy: -192.011 flat angles P-C4'-P energy: -122.687 tors. eta vs tors. theta energy: -238.520 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -2740.496172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.496172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.008352 (E_RNA) where: Base-Base interactions energy: -1914.692 where: short stacking energy: -800.607 Base-Backbone interact. energy: -1.609 local terms energy: -824.707165 where: bonds (distance) C4'-P energy: -155.052 bonds (distance) P-C4' energy: -138.432 flat angles C4'-P-C4' energy: -186.573 flat angles P-C4'-P energy: -110.275 tors. eta vs tors. theta energy: -234.375 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: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -2618.095546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.095546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.490592 (E_RNA) where: Base-Base interactions energy: -1815.527 where: short stacking energy: -797.369 Base-Backbone interact. energy: 5.854 local terms energy: -808.817024 where: bonds (distance) C4'-P energy: -164.066 bonds (distance) P-C4' energy: -144.589 flat angles C4'-P-C4' energy: -174.168 flat angles P-C4'-P energy: -113.997 tors. eta vs tors. theta energy: -211.997 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: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -2570.099055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.099055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.488250 (E_RNA) where: Base-Base interactions energy: -1817.079 where: short stacking energy: -779.527 Base-Backbone interact. energy: -0.902 local terms energy: -752.506814 where: bonds (distance) C4'-P energy: -145.182 bonds (distance) P-C4' energy: -141.421 flat angles C4'-P-C4' energy: -157.453 flat angles P-C4'-P energy: -105.254 tors. eta vs tors. theta energy: -203.197 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: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -2314.267070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.267070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.755734 (E_RNA) where: Base-Base interactions energy: -1575.541 where: short stacking energy: -691.412 Base-Backbone interact. energy: -0.920 local terms energy: -738.295457 where: bonds (distance) C4'-P energy: -127.190 bonds (distance) P-C4' energy: -142.302 flat angles C4'-P-C4' energy: -167.112 flat angles P-C4'-P energy: -120.698 tors. eta vs tors. theta energy: -180.993 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: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -2179.349811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.349811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.842599 (E_RNA) where: Base-Base interactions energy: -1475.437 where: short stacking energy: -654.384 Base-Backbone interact. energy: 2.552 local terms energy: -706.957317 where: bonds (distance) C4'-P energy: -123.863 bonds (distance) P-C4' energy: -157.633 flat angles C4'-P-C4' energy: -151.273 flat angles P-C4'-P energy: -109.741 tors. eta vs tors. theta energy: -164.447 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: 8, replica: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1802.083383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.083383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.537398 (E_RNA) where: Base-Base interactions energy: -1151.125 where: short stacking energy: -540.979 Base-Backbone interact. energy: 1.439 local terms energy: -652.851162 where: bonds (distance) C4'-P energy: -116.918 bonds (distance) P-C4' energy: -154.937 flat angles C4'-P-C4' energy: -144.634 flat angles P-C4'-P energy: -128.310 tors. eta vs tors. theta energy: -108.051 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: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1557.408126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.408126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.399934 (E_RNA) where: Base-Base interactions energy: -993.876 where: short stacking energy: -447.866 Base-Backbone interact. energy: 1.734 local terms energy: -566.257218 where: bonds (distance) C4'-P energy: -138.199 bonds (distance) P-C4' energy: -137.609 flat angles C4'-P-C4' energy: -134.021 flat angles P-C4'-P energy: -81.730 tors. eta vs tors. theta energy: -74.698 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: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1238.038646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.038646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.069409 (E_RNA) where: Base-Base interactions energy: -738.391 where: short stacking energy: -394.972 Base-Backbone interact. energy: -0.536 local terms energy: -501.142918 where: bonds (distance) C4'-P energy: -131.472 bonds (distance) P-C4' energy: -121.129 flat angles C4'-P-C4' energy: -126.022 flat angles P-C4'-P energy: -74.851 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -2971.628951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2971.628951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2972.485388 (E_RNA) where: Base-Base interactions energy: -2088.066 where: short stacking energy: -872.584 Base-Backbone interact. energy: -4.241 local terms energy: -880.178372 where: bonds (distance) C4'-P energy: -157.140 bonds (distance) P-C4' energy: -171.314 flat angles C4'-P-C4' energy: -194.206 flat angles P-C4'-P energy: -127.264 tors. eta vs tors. theta energy: -230.254 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: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -2921.497912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2921.497912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2921.750985 (E_RNA) where: Base-Base interactions energy: -2048.745 where: short stacking energy: -880.455 Base-Backbone interact. energy: -0.758 local terms energy: -872.247275 where: bonds (distance) C4'-P energy: -155.908 bonds (distance) P-C4' energy: -168.360 flat angles C4'-P-C4' energy: -182.644 flat angles P-C4'-P energy: -124.869 tors. eta vs tors. theta energy: -240.466 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -2782.463405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.463405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.682244 (E_RNA) where: Base-Base interactions energy: -1957.188 where: short stacking energy: -812.261 Base-Backbone interact. energy: 0.533 local terms energy: -826.026632 where: bonds (distance) C4'-P energy: -143.675 bonds (distance) P-C4' energy: -150.677 flat angles C4'-P-C4' energy: -185.145 flat angles P-C4'-P energy: -118.362 tors. eta vs tors. theta energy: -228.167 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: 4, replica: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -2638.749892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.749892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.606292 (E_RNA) where: Base-Base interactions energy: -1822.398 where: short stacking energy: -808.947 Base-Backbone interact. energy: 0.119 local terms energy: -817.326510 where: bonds (distance) C4'-P energy: -150.287 bonds (distance) P-C4' energy: -144.823 flat angles C4'-P-C4' energy: -179.597 flat angles P-C4'-P energy: -110.502 tors. eta vs tors. theta energy: -232.118 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: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -2537.011144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.011144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.916569 (E_RNA) where: Base-Base interactions energy: -1771.599 where: short stacking energy: -743.253 Base-Backbone interact. energy: -2.015 local terms energy: -764.302318 where: bonds (distance) C4'-P energy: -144.612 bonds (distance) P-C4' energy: -139.394 flat angles C4'-P-C4' energy: -155.741 flat angles P-C4'-P energy: -120.307 tors. eta vs tors. theta energy: -204.249 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: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -2382.217695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.217695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.416909 (E_RNA) where: Base-Base interactions energy: -1634.256 where: short stacking energy: -714.619 Base-Backbone interact. energy: 1.619 local terms energy: -750.779855 where: bonds (distance) C4'-P energy: -122.630 bonds (distance) P-C4' energy: -157.268 flat angles C4'-P-C4' energy: -170.324 flat angles P-C4'-P energy: -106.315 tors. eta vs tors. theta energy: -194.243 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: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -2188.624862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.624862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.017143 (E_RNA) where: Base-Base interactions energy: -1515.054 where: short stacking energy: -676.763 Base-Backbone interact. energy: 0.367 local terms energy: -674.330375 where: bonds (distance) C4'-P energy: -120.231 bonds (distance) P-C4' energy: -127.689 flat angles C4'-P-C4' energy: -134.440 flat angles P-C4'-P energy: -112.767 tors. eta vs tors. theta energy: -179.203 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: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1739.616904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.616904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.943708 (E_RNA) where: Base-Base interactions energy: -1158.787 where: short stacking energy: -539.875 Base-Backbone interact. energy: -2.602 local terms energy: -579.554671 where: bonds (distance) C4'-P energy: -133.122 bonds (distance) P-C4' energy: -125.993 flat angles C4'-P-C4' energy: -135.689 flat angles P-C4'-P energy: -78.808 tors. eta vs tors. theta energy: -105.942 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: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -1569.508975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.508975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.096484 (E_RNA) where: Base-Base interactions energy: -1033.353 where: short stacking energy: -468.010 Base-Backbone interact. energy: -1.718 local terms energy: -535.025118 where: bonds (distance) C4'-P energy: -129.950 bonds (distance) P-C4' energy: -122.680 flat angles C4'-P-C4' energy: -124.452 flat angles P-C4'-P energy: -95.056 tors. eta vs tors. theta energy: -62.886 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: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1264.843410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.843410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.756631 (E_RNA) where: Base-Base interactions energy: -757.858 where: short stacking energy: -360.885 Base-Backbone interact. energy: 0.659 local terms energy: -508.557524 where: bonds (distance) C4'-P energy: -141.471 bonds (distance) P-C4' energy: -145.119 flat angles C4'-P-C4' energy: -99.585 flat angles P-C4'-P energy: -72.552 tors. eta vs tors. theta energy: -49.831 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: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -2979.808015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2979.808015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2980.491720 (E_RNA) where: Base-Base interactions energy: -2080.752 where: short stacking energy: -853.875 Base-Backbone interact. energy: -5.886 local terms energy: -893.853976 where: bonds (distance) C4'-P energy: -170.059 bonds (distance) P-C4' energy: -165.384 flat angles C4'-P-C4' energy: -183.215 flat angles P-C4'-P energy: -150.655 tors. eta vs tors. theta energy: -224.540 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: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -2893.318677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2893.318677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2894.662116 (E_RNA) where: Base-Base interactions energy: -2026.395 where: short stacking energy: -878.489 Base-Backbone interact. energy: -2.076 local terms energy: -866.191033 where: bonds (distance) C4'-P energy: -161.315 bonds (distance) P-C4' energy: -169.722 flat angles C4'-P-C4' energy: -180.134 flat angles P-C4'-P energy: -109.936 tors. eta vs tors. theta energy: -245.084 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -2825.828521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2825.828521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2826.246431 (E_RNA) where: Base-Base interactions energy: -1985.057 where: short stacking energy: -825.143 Base-Backbone interact. energy: 0.940 local terms energy: -842.129861 where: bonds (distance) C4'-P energy: -156.298 bonds (distance) P-C4' energy: -167.318 flat angles C4'-P-C4' energy: -174.693 flat angles P-C4'-P energy: -116.535 tors. eta vs tors. theta energy: -227.285 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: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -2652.183156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.183156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.787830 (E_RNA) where: Base-Base interactions energy: -1857.816 where: short stacking energy: -807.323 Base-Backbone interact. energy: 4.460 local terms energy: -799.432020 where: bonds (distance) C4'-P energy: -131.037 bonds (distance) P-C4' energy: -151.798 flat angles C4'-P-C4' energy: -181.861 flat angles P-C4'-P energy: -109.743 tors. eta vs tors. theta energy: -224.993 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: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -2539.860008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.860008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.208010 (E_RNA) where: Base-Base interactions energy: -1765.391 where: short stacking energy: -738.324 Base-Backbone interact. energy: -6.682 local terms energy: -768.134914 where: bonds (distance) C4'-P energy: -137.992 bonds (distance) P-C4' energy: -142.337 flat angles C4'-P-C4' energy: -168.658 flat angles P-C4'-P energy: -128.542 tors. eta vs tors. theta energy: -190.605 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: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -2361.664520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.664520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.181297 (E_RNA) where: Base-Base interactions energy: -1623.015 where: short stacking energy: -696.928 Base-Backbone interact. energy: -2.916 local terms energy: -736.250058 where: bonds (distance) C4'-P energy: -155.512 bonds (distance) P-C4' energy: -143.460 flat angles C4'-P-C4' energy: -169.874 flat angles P-C4'-P energy: -87.661 tors. eta vs tors. theta energy: -179.743 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: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -2214.046576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.046576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.654411 (E_RNA) where: Base-Base interactions energy: -1501.871 where: short stacking energy: -677.906 Base-Backbone interact. energy: 0.337 local terms energy: -713.120524 where: bonds (distance) C4'-P energy: -138.459 bonds (distance) P-C4' energy: -139.362 flat angles C4'-P-C4' energy: -152.289 flat angles P-C4'-P energy: -108.222 tors. eta vs tors. theta energy: -174.788 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: 8, replica: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1802.295899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.295899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.075650 (E_RNA) where: Base-Base interactions energy: -1193.940 where: short stacking energy: -538.668 Base-Backbone interact. energy: 1.259 local terms energy: -610.394347 where: bonds (distance) C4'-P energy: -126.602 bonds (distance) P-C4' energy: -133.138 flat angles C4'-P-C4' energy: -149.784 flat angles P-C4'-P energy: -79.526 tors. eta vs tors. theta energy: -121.344 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: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1627.119854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.119854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.210253 (E_RNA) where: Base-Base interactions energy: -1048.495 where: short stacking energy: -481.703 Base-Backbone interact. energy: -0.722 local terms energy: -578.992530 where: bonds (distance) C4'-P energy: -108.895 bonds (distance) P-C4' energy: -136.930 flat angles C4'-P-C4' energy: -147.595 flat angles P-C4'-P energy: -91.383 tors. eta vs tors. theta energy: -94.188 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: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1297.675469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.675469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.358972 (E_RNA) where: Base-Base interactions energy: -803.976 where: short stacking energy: -387.576 Base-Backbone interact. energy: 1.710 local terms energy: -496.092568 where: bonds (distance) C4'-P energy: -121.434 bonds (distance) P-C4' energy: -118.628 flat angles C4'-P-C4' energy: -108.658 flat angles P-C4'-P energy: -78.722 tors. eta vs tors. theta energy: -68.650 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: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -2991.587312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2991.587312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2992.072711 (E_RNA) where: Base-Base interactions energy: -2094.976 where: short stacking energy: -868.390 Base-Backbone interact. energy: -4.164 local terms energy: -892.932697 where: bonds (distance) C4'-P energy: -172.991 bonds (distance) P-C4' energy: -164.445 flat angles C4'-P-C4' energy: -183.047 flat angles P-C4'-P energy: -128.337 tors. eta vs tors. theta energy: -244.113 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: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -2951.298552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2951.298552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2951.688187 (E_RNA) where: Base-Base interactions energy: -2049.980 where: short stacking energy: -886.859 Base-Backbone interact. energy: -2.164 local terms energy: -899.544142 where: bonds (distance) C4'-P energy: -174.204 bonds (distance) P-C4' energy: -162.026 flat angles C4'-P-C4' energy: -198.984 flat angles P-C4'-P energy: -113.271 tors. eta vs tors. theta energy: -251.059 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: 280 Temperature: 1.000000 Total energy: -2854.741170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2854.741170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2855.168509 (E_RNA) where: Base-Base interactions energy: -1988.784 where: short stacking energy: -840.186 Base-Backbone interact. energy: -0.529 local terms energy: -865.855517 where: bonds (distance) C4'-P energy: -163.219 bonds (distance) P-C4' energy: -167.391 flat angles C4'-P-C4' energy: -182.129 flat angles P-C4'-P energy: -132.265 tors. eta vs tors. theta energy: -220.852 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: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -2652.169152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.169152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.480928 (E_RNA) where: Base-Base interactions energy: -1814.998 where: short stacking energy: -816.094 Base-Backbone interact. energy: -4.280 local terms energy: -833.202456 where: bonds (distance) C4'-P energy: -138.662 bonds (distance) P-C4' energy: -167.179 flat angles C4'-P-C4' energy: -180.462 flat angles P-C4'-P energy: -113.230 tors. eta vs tors. theta energy: -233.669 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: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -2570.835825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.835825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.288992 (E_RNA) where: Base-Base interactions energy: -1789.327 where: short stacking energy: -762.031 Base-Backbone interact. energy: -1.580 local terms energy: -780.382237 where: bonds (distance) C4'-P energy: -139.496 bonds (distance) P-C4' energy: -158.165 flat angles C4'-P-C4' energy: -171.901 flat angles P-C4'-P energy: -117.090 tors. eta vs tors. theta energy: -193.730 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: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -2388.349204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.349204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.804767 (E_RNA) where: Base-Base interactions energy: -1665.586 where: short stacking energy: -677.666 Base-Backbone interact. energy: -4.666 local terms energy: -718.553076 where: bonds (distance) C4'-P energy: -136.075 bonds (distance) P-C4' energy: -141.474 flat angles C4'-P-C4' energy: -155.611 flat angles P-C4'-P energy: -112.611 tors. eta vs tors. theta energy: -172.782 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: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -2148.405078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.405078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.000988 (E_RNA) where: Base-Base interactions energy: -1462.707 where: short stacking energy: -654.252 Base-Backbone interact. energy: 0.250 local terms energy: -686.543472 where: bonds (distance) C4'-P energy: -128.083 bonds (distance) P-C4' energy: -136.467 flat angles C4'-P-C4' energy: -154.685 flat angles P-C4'-P energy: -103.104 tors. eta vs tors. theta energy: -164.204 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: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1800.597537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.597537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.335195 (E_RNA) where: Base-Base interactions energy: -1181.383 where: short stacking energy: -535.028 Base-Backbone interact. energy: 3.002 local terms energy: -623.953771 where: bonds (distance) C4'-P energy: -137.054 bonds (distance) P-C4' energy: -129.833 flat angles C4'-P-C4' energy: -143.009 flat angles P-C4'-P energy: -95.631 tors. eta vs tors. theta energy: -118.427 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -1497.376878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.376878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.970095 (E_RNA) where: Base-Base interactions energy: -930.743 where: short stacking energy: -423.831 Base-Backbone interact. energy: -2.271 local terms energy: -564.955225 where: bonds (distance) C4'-P energy: -125.616 bonds (distance) P-C4' energy: -148.631 flat angles C4'-P-C4' energy: -133.576 flat angles P-C4'-P energy: -87.049 tors. eta vs tors. theta energy: -70.083 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: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1365.845791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.845791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.633715 (E_RNA) where: Base-Base interactions energy: -838.219 where: short stacking energy: -393.659 Base-Backbone interact. energy: -1.928 local terms energy: -527.486715 where: bonds (distance) C4'-P energy: -137.339 bonds (distance) P-C4' energy: -124.549 flat angles C4'-P-C4' energy: -122.819 flat angles P-C4'-P energy: -80.360 tors. eta vs tors. theta energy: -62.420 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -2979.216718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2979.216718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2979.566931 (E_RNA) where: Base-Base interactions energy: -2084.230 where: short stacking energy: -885.405 Base-Backbone interact. energy: -0.426 local terms energy: -894.910571 where: bonds (distance) C4'-P energy: -159.173 bonds (distance) P-C4' energy: -176.793 flat angles C4'-P-C4' energy: -195.483 flat angles P-C4'-P energy: -130.953 tors. eta vs tors. theta energy: -232.509 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: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -2944.704520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2944.704520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2945.127391 (E_RNA) where: Base-Base interactions energy: -2053.855 where: short stacking energy: -882.509 Base-Backbone interact. energy: 0.487 local terms energy: -891.759177 where: bonds (distance) C4'-P energy: -144.741 bonds (distance) P-C4' energy: -171.151 flat angles C4'-P-C4' energy: -196.042 flat angles P-C4'-P energy: -126.445 tors. eta vs tors. theta energy: -253.381 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: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -2791.394927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.394927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.864969 (E_RNA) where: Base-Base interactions energy: -1972.289 where: short stacking energy: -829.784 Base-Backbone interact. energy: -4.729 local terms energy: -814.847160 where: bonds (distance) C4'-P energy: -146.678 bonds (distance) P-C4' energy: -144.516 flat angles C4'-P-C4' energy: -183.248 flat angles P-C4'-P energy: -119.657 tors. eta vs tors. theta energy: -220.747 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: 281 Temperature: 1.050000 Total energy: -2632.832886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.832886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.567694 (E_RNA) where: Base-Base interactions energy: -1796.900 where: short stacking energy: -791.346 Base-Backbone interact. energy: -3.609 local terms energy: -833.058267 where: bonds (distance) C4'-P energy: -145.908 bonds (distance) P-C4' energy: -150.568 flat angles C4'-P-C4' energy: -184.871 flat angles P-C4'-P energy: -116.998 tors. eta vs tors. theta energy: -234.714 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: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -2523.989062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.989062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.808033 (E_RNA) where: Base-Base interactions energy: -1708.314 where: short stacking energy: -724.021 Base-Backbone interact. energy: 1.003 local terms energy: -817.496722 where: bonds (distance) C4'-P energy: -146.695 bonds (distance) P-C4' energy: -162.037 flat angles C4'-P-C4' energy: -186.523 flat angles P-C4'-P energy: -119.808 tors. eta vs tors. theta energy: -202.433 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: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -2436.643093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.643093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.144559 (E_RNA) where: Base-Base interactions energy: -1668.043 where: short stacking energy: -735.799 Base-Backbone interact. energy: -3.626 local terms energy: -765.474785 where: bonds (distance) C4'-P energy: -155.837 bonds (distance) P-C4' energy: -150.882 flat angles C4'-P-C4' energy: -158.152 flat angles P-C4'-P energy: -103.631 tors. eta vs tors. theta energy: -196.973 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: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -2139.419135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.419135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.621860 (E_RNA) where: Base-Base interactions energy: -1476.098 where: short stacking energy: -664.851 Base-Backbone interact. energy: 1.358 local terms energy: -665.882298 where: bonds (distance) C4'-P energy: -123.798 bonds (distance) P-C4' energy: -148.540 flat angles C4'-P-C4' energy: -151.343 flat angles P-C4'-P energy: -80.522 tors. eta vs tors. theta energy: -161.680 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: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1767.250404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.250404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.857338 (E_RNA) where: Base-Base interactions energy: -1123.994 where: short stacking energy: -508.196 Base-Backbone interact. energy: 1.080 local terms energy: -644.942702 where: bonds (distance) C4'-P energy: -138.726 bonds (distance) P-C4' energy: -164.963 flat angles C4'-P-C4' energy: -145.362 flat angles P-C4'-P energy: -93.861 tors. eta vs tors. theta energy: -102.031 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: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -1470.717941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.717941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.948322 (E_RNA) where: Base-Base interactions energy: -933.539 where: short stacking energy: -433.513 Base-Backbone interact. energy: 0.109 local terms energy: -539.518039 where: bonds (distance) C4'-P energy: -124.448 bonds (distance) P-C4' energy: -143.130 flat angles C4'-P-C4' energy: -127.966 flat angles P-C4'-P energy: -87.936 tors. eta vs tors. theta energy: -56.039 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -1330.354606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.354606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.618880 (E_RNA) where: Base-Base interactions energy: -819.025 where: short stacking energy: -388.382 Base-Backbone interact. energy: 3.573 local terms energy: -521.167694 where: bonds (distance) C4'-P energy: -147.015 bonds (distance) P-C4' energy: -112.298 flat angles C4'-P-C4' energy: -131.399 flat angles P-C4'-P energy: -90.676 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: 6.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -2966.578979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2966.578979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2967.547917 (E_RNA) where: Base-Base interactions energy: -2060.119 where: short stacking energy: -858.107 Base-Backbone interact. energy: -1.791 local terms energy: -905.638459 where: bonds (distance) C4'-P energy: -172.031 bonds (distance) P-C4' energy: -168.941 flat angles C4'-P-C4' energy: -193.567 flat angles P-C4'-P energy: -123.979 tors. eta vs tors. theta energy: -247.121 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: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -2899.261440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2899.261440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2900.187079 (E_RNA) where: Base-Base interactions energy: -2041.011 where: short stacking energy: -873.370 Base-Backbone interact. energy: -5.616 local terms energy: -853.560421 where: bonds (distance) C4'-P energy: -149.312 bonds (distance) P-C4' energy: -157.203 flat angles C4'-P-C4' energy: -185.840 flat angles P-C4'-P energy: -135.695 tors. eta vs tors. theta energy: -225.510 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: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -2779.173281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.173281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.936662 (E_RNA) where: Base-Base interactions energy: -1944.584 where: short stacking energy: -825.848 Base-Backbone interact. energy: -0.422 local terms energy: -834.930346 where: bonds (distance) C4'-P energy: -167.787 bonds (distance) P-C4' energy: -151.549 flat angles C4'-P-C4' energy: -181.428 flat angles P-C4'-P energy: -118.465 tors. eta vs tors. theta energy: -215.702 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: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -2653.133776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.133776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.094796 (E_RNA) where: Base-Base interactions energy: -1827.495 where: short stacking energy: -788.378 Base-Backbone interact. energy: -4.163 local terms energy: -822.436921 where: bonds (distance) C4'-P energy: -140.400 bonds (distance) P-C4' energy: -165.719 flat angles C4'-P-C4' energy: -185.369 flat angles P-C4'-P energy: -111.209 tors. eta vs tors. theta energy: -219.740 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: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -2516.350156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.350156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.562709 (E_RNA) where: Base-Base interactions energy: -1727.878 where: short stacking energy: -760.256 Base-Backbone interact. energy: -3.622 local terms energy: -785.062024 where: bonds (distance) C4'-P energy: -150.509 bonds (distance) P-C4' energy: -154.729 flat angles C4'-P-C4' energy: -168.736 flat angles P-C4'-P energy: -114.743 tors. eta vs tors. theta energy: -196.345 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: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -2412.305951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.305951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.649001 (E_RNA) where: Base-Base interactions energy: -1629.638 where: short stacking energy: -709.241 Base-Backbone interact. energy: -2.038 local terms energy: -780.973337 where: bonds (distance) C4'-P energy: -141.697 bonds (distance) P-C4' energy: -159.730 flat angles C4'-P-C4' energy: -170.350 flat angles P-C4'-P energy: -103.583 tors. eta vs tors. theta energy: -205.613 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: 7, replica: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -2155.788219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.788219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.138712 (E_RNA) where: Base-Base interactions energy: -1493.971 where: short stacking energy: -637.474 Base-Backbone interact. energy: -0.700 local terms energy: -661.467694 where: bonds (distance) C4'-P energy: -135.267 bonds (distance) P-C4' energy: -110.158 flat angles C4'-P-C4' energy: -160.421 flat angles P-C4'-P energy: -101.040 tors. eta vs tors. theta energy: -154.582 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: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1773.529336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.529336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.018787 (E_RNA) where: Base-Base interactions energy: -1185.965 where: short stacking energy: -516.975 Base-Backbone interact. energy: -3.305 local terms energy: -584.748839 where: bonds (distance) C4'-P energy: -116.220 bonds (distance) P-C4' energy: -142.699 flat angles C4'-P-C4' energy: -145.014 flat angles P-C4'-P energy: -82.374 tors. eta vs tors. theta energy: -98.442 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: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -1597.247483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.247483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.774620 (E_RNA) where: Base-Base interactions energy: -1035.482 where: short stacking energy: -463.678 Base-Backbone interact. energy: 0.059 local terms energy: -563.352499 where: bonds (distance) C4'-P energy: -111.571 bonds (distance) P-C4' energy: -136.440 flat angles C4'-P-C4' energy: -156.628 flat angles P-C4'-P energy: -79.631 tors. eta vs tors. theta energy: -79.083 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: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -1360.121992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.121992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.774240 (E_RNA) where: Base-Base interactions energy: -882.606 where: short stacking energy: -378.866 Base-Backbone interact. energy: 2.140 local terms energy: -480.307350 where: bonds (distance) C4'-P energy: -139.980 bonds (distance) P-C4' energy: -118.972 flat angles C4'-P-C4' energy: -112.441 flat angles P-C4'-P energy: -72.207 tors. eta vs tors. theta energy: -36.709 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: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -2968.846638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2968.846638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2969.370795 (E_RNA) where: Base-Base interactions energy: -2088.622 where: short stacking energy: -891.404 Base-Backbone interact. energy: -3.400 local terms energy: -877.349506 where: bonds (distance) C4'-P energy: -135.589 bonds (distance) P-C4' energy: -178.060 flat angles C4'-P-C4' energy: -197.603 flat angles P-C4'-P energy: -132.214 tors. eta vs tors. theta energy: -233.883 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: 283 Temperature: 0.950000 Total energy: -2877.450578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2877.450578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2878.173072 (E_RNA) where: Base-Base interactions energy: -2001.775 where: short stacking energy: -842.438 Base-Backbone interact. energy: -5.144 local terms energy: -871.254240 where: bonds (distance) C4'-P energy: -161.063 bonds (distance) P-C4' energy: -163.633 flat angles C4'-P-C4' energy: -184.265 flat angles P-C4'-P energy: -128.394 tors. eta vs tors. theta energy: -233.899 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: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -2761.103862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.103862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.615900 (E_RNA) where: Base-Base interactions energy: -1939.879 where: short stacking energy: -808.112 Base-Backbone interact. energy: -3.614 local terms energy: -818.122892 where: bonds (distance) C4'-P energy: -149.215 bonds (distance) P-C4' energy: -171.208 flat angles C4'-P-C4' energy: -173.386 flat angles P-C4'-P energy: -103.312 tors. eta vs tors. theta energy: -221.002 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: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -2621.030223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.030223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.893642 (E_RNA) where: Base-Base interactions energy: -1810.761 where: short stacking energy: -806.730 Base-Backbone interact. energy: -0.376 local terms energy: -810.755866 where: bonds (distance) C4'-P energy: -133.026 bonds (distance) P-C4' energy: -150.194 flat angles C4'-P-C4' energy: -183.843 flat angles P-C4'-P energy: -109.938 tors. eta vs tors. theta energy: -233.756 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -2521.096368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.096368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.316457 (E_RNA) where: Base-Base interactions energy: -1764.401 where: short stacking energy: -721.467 Base-Backbone interact. energy: -0.219 local terms energy: -756.696462 where: bonds (distance) C4'-P energy: -149.736 bonds (distance) P-C4' energy: -145.316 flat angles C4'-P-C4' energy: -155.737 flat angles P-C4'-P energy: -104.482 tors. eta vs tors. theta energy: -201.426 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: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -2417.325554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.325554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.601828 (E_RNA) where: Base-Base interactions energy: -1684.543 where: short stacking energy: -685.606 Base-Backbone interact. energy: -3.121 local terms energy: -729.937684 where: bonds (distance) C4'-P energy: -152.191 bonds (distance) P-C4' energy: -141.154 flat angles C4'-P-C4' energy: -171.724 flat angles P-C4'-P energy: -86.876 tors. eta vs tors. theta energy: -177.993 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: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -2153.997466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.997466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.604139 (E_RNA) where: Base-Base interactions energy: -1466.286 where: short stacking energy: -643.689 Base-Backbone interact. energy: -0.645 local terms energy: -687.673595 where: bonds (distance) C4'-P energy: -123.946 bonds (distance) P-C4' energy: -139.607 flat angles C4'-P-C4' energy: -154.039 flat angles P-C4'-P energy: -111.044 tors. eta vs tors. theta energy: -159.037 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: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1788.052953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.052953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.549778 (E_RNA) where: Base-Base interactions energy: -1182.225 where: short stacking energy: -541.563 Base-Backbone interact. energy: -4.801 local terms energy: -601.523457 where: bonds (distance) C4'-P energy: -137.721 bonds (distance) P-C4' energy: -161.304 flat angles C4'-P-C4' energy: -124.816 flat angles P-C4'-P energy: -76.160 tors. eta vs tors. theta energy: -101.523 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: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -1527.031402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.031402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.704328 (E_RNA) where: Base-Base interactions energy: -963.016 where: short stacking energy: -432.312 Base-Backbone interact. energy: -0.237 local terms energy: -564.451427 where: bonds (distance) C4'-P energy: -110.246 bonds (distance) P-C4' energy: -140.034 flat angles C4'-P-C4' energy: -133.844 flat angles P-C4'-P energy: -91.512 tors. eta vs tors. theta energy: -88.816 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: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1302.231457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.231457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.475637 (E_RNA) where: Base-Base interactions energy: -826.413 where: short stacking energy: -374.446 Base-Backbone interact. energy: 2.615 local terms energy: -478.677516 where: bonds (distance) C4'-P energy: -130.307 bonds (distance) P-C4' energy: -124.628 flat angles C4'-P-C4' energy: -115.072 flat angles P-C4'-P energy: -68.533 tors. eta vs tors. theta energy: -40.138 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: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -3005.352889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3005.352889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3006.068473 (E_RNA) where: Base-Base interactions energy: -2114.605 where: short stacking energy: -915.432 Base-Backbone interact. energy: -3.908 local terms energy: -887.555030 where: bonds (distance) C4'-P energy: -149.605 bonds (distance) P-C4' energy: -171.082 flat angles C4'-P-C4' energy: -192.634 flat angles P-C4'-P energy: -125.354 tors. eta vs tors. theta energy: -248.880 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: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -2902.928911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2902.928911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2903.395690 (E_RNA) where: Base-Base interactions energy: -2030.352 where: short stacking energy: -865.830 Base-Backbone interact. energy: -2.704 local terms energy: -870.340008 where: bonds (distance) C4'-P energy: -161.077 bonds (distance) P-C4' energy: -174.793 flat angles C4'-P-C4' energy: -175.736 flat angles P-C4'-P energy: -127.799 tors. eta vs tors. theta energy: -230.935 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: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -2806.615687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.615687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.817099 (E_RNA) where: Base-Base interactions energy: -1957.518 where: short stacking energy: -806.393 Base-Backbone interact. energy: -2.005 local terms energy: -847.293976 where: bonds (distance) C4'-P energy: -148.627 bonds (distance) P-C4' energy: -163.271 flat angles C4'-P-C4' energy: -191.182 flat angles P-C4'-P energy: -118.594 tors. eta vs tors. theta energy: -225.620 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: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -2664.415258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.415258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.587798 (E_RNA) where: Base-Base interactions energy: -1840.212 where: short stacking energy: -799.193 Base-Backbone interact. energy: 0.988 local terms energy: -825.363976 where: bonds (distance) C4'-P energy: -146.724 bonds (distance) P-C4' energy: -161.615 flat angles C4'-P-C4' energy: -179.155 flat angles P-C4'-P energy: -116.190 tors. eta vs tors. theta energy: -221.681 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: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -2533.643677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.643677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.975391 (E_RNA) where: Base-Base interactions energy: -1764.617 where: short stacking energy: -731.183 Base-Backbone interact. energy: -0.820 local terms energy: -768.538806 where: bonds (distance) C4'-P energy: -144.777 bonds (distance) P-C4' energy: -154.071 flat angles C4'-P-C4' energy: -168.779 flat angles P-C4'-P energy: -102.532 tors. eta vs tors. theta energy: -198.380 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: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -2413.475427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.475427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.114750 (E_RNA) where: Base-Base interactions energy: -1685.448 where: short stacking energy: -694.817 Base-Backbone interact. energy: -3.103 local terms energy: -725.563997 where: bonds (distance) C4'-P energy: -134.461 bonds (distance) P-C4' energy: -144.854 flat angles C4'-P-C4' energy: -153.252 flat angles P-C4'-P energy: -115.960 tors. eta vs tors. theta energy: -177.037 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: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -2165.230371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.230371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.485020 (E_RNA) where: Base-Base interactions energy: -1473.557 where: short stacking energy: -655.442 Base-Backbone interact. energy: -1.396 local terms energy: -691.531441 where: bonds (distance) C4'-P energy: -138.391 bonds (distance) P-C4' energy: -144.185 flat angles C4'-P-C4' energy: -156.817 flat angles P-C4'-P energy: -94.140 tors. eta vs tors. theta energy: -157.999 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: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1798.461975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.461975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.951417 (E_RNA) where: Base-Base interactions energy: -1171.717 where: short stacking energy: -523.556 Base-Backbone interact. energy: -0.473 local terms energy: -626.761144 where: bonds (distance) C4'-P energy: -134.115 bonds (distance) P-C4' energy: -148.351 flat angles C4'-P-C4' energy: -137.098 flat angles P-C4'-P energy: -99.312 tors. eta vs tors. theta energy: -107.884 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: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1534.286448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.286448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.184142 (E_RNA) where: Base-Base interactions energy: -1006.479 where: short stacking energy: -451.108 Base-Backbone interact. energy: 4.471 local terms energy: -533.176104 where: bonds (distance) C4'-P energy: -118.446 bonds (distance) P-C4' energy: -111.546 flat angles C4'-P-C4' energy: -140.976 flat angles P-C4'-P energy: -92.826 tors. eta vs tors. theta energy: -69.381 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: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1294.713521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.713521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.537772 (E_RNA) where: Base-Base interactions energy: -800.837 where: short stacking energy: -392.266 Base-Backbone interact. energy: 1.165 local terms energy: -496.865178 where: bonds (distance) C4'-P energy: -100.352 bonds (distance) P-C4' energy: -152.544 flat angles C4'-P-C4' energy: -108.334 flat angles P-C4'-P energy: -68.064 tors. eta vs tors. theta energy: -67.571 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: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -2964.192360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2964.192360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2964.936597 (E_RNA) where: Base-Base interactions energy: -2073.985 where: short stacking energy: -875.772 Base-Backbone interact. energy: -2.840 local terms energy: -888.111466 where: bonds (distance) C4'-P energy: -165.958 bonds (distance) P-C4' energy: -176.430 flat angles C4'-P-C4' energy: -188.243 flat angles P-C4'-P energy: -124.148 tors. eta vs tors. theta energy: -233.333 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: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -2873.369083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2873.369083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2873.879285 (E_RNA) where: Base-Base interactions energy: -2034.109 where: short stacking energy: -843.080 Base-Backbone interact. energy: 4.803 local terms energy: -844.572741 where: bonds (distance) C4'-P energy: -157.287 bonds (distance) P-C4' energy: -166.203 flat angles C4'-P-C4' energy: -175.610 flat angles P-C4'-P energy: -124.907 tors. eta vs tors. theta energy: -220.566 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: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -2832.265976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2832.265976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.884964 (E_RNA) where: Base-Base interactions energy: -1983.507 where: short stacking energy: -840.892 Base-Backbone interact. energy: -4.057 local terms energy: -845.321311 where: bonds (distance) C4'-P energy: -147.310 bonds (distance) P-C4' energy: -157.989 flat angles C4'-P-C4' energy: -186.822 flat angles P-C4'-P energy: -124.535 tors. eta vs tors. theta energy: -228.665 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: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -2642.522870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.522870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.177183 (E_RNA) where: Base-Base interactions energy: -1821.877 where: short stacking energy: -791.303 Base-Backbone interact. energy: -4.536 local terms energy: -816.763762 where: bonds (distance) C4'-P energy: -137.944 bonds (distance) P-C4' energy: -162.927 flat angles C4'-P-C4' energy: -177.336 flat angles P-C4'-P energy: -118.974 tors. eta vs tors. theta energy: -219.583 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: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -2565.636140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.636140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.671342 (E_RNA) where: Base-Base interactions energy: -1796.134 where: short stacking energy: -780.654 Base-Backbone interact. energy: -1.636 local terms energy: -768.901367 where: bonds (distance) C4'-P energy: -140.785 bonds (distance) P-C4' energy: -139.601 flat angles C4'-P-C4' energy: -153.883 flat angles P-C4'-P energy: -109.565 tors. eta vs tors. theta energy: -225.067 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: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -2463.863973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.863973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.602016 (E_RNA) where: Base-Base interactions energy: -1698.861 where: short stacking energy: -749.868 Base-Backbone interact. energy: -3.811 local terms energy: -761.929674 where: bonds (distance) C4'-P energy: -138.998 bonds (distance) P-C4' energy: -141.734 flat angles C4'-P-C4' energy: -167.449 flat angles P-C4'-P energy: -100.766 tors. eta vs tors. theta energy: -212.983 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: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -2213.433908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.433908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.491153 (E_RNA) where: Base-Base interactions energy: -1535.564 where: short stacking energy: -661.321 Base-Backbone interact. energy: -0.286 local terms energy: -678.641786 where: bonds (distance) C4'-P energy: -122.923 bonds (distance) P-C4' energy: -149.572 flat angles C4'-P-C4' energy: -141.869 flat angles P-C4'-P energy: -106.011 tors. eta vs tors. theta energy: -158.266 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: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1853.021413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.021413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.359060 (E_RNA) where: Base-Base interactions energy: -1233.785 where: short stacking energy: -581.996 Base-Backbone interact. energy: 2.124 local terms energy: -621.698470 where: bonds (distance) C4'-P energy: -119.738 bonds (distance) P-C4' energy: -128.730 flat angles C4'-P-C4' energy: -151.323 flat angles P-C4'-P energy: -85.964 tors. eta vs tors. theta energy: -135.944 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: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -1541.869136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.869136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.915165 (E_RNA) where: Base-Base interactions energy: -980.687 where: short stacking energy: -456.535 Base-Backbone interact. energy: 6.023 local terms energy: -568.251108 where: bonds (distance) C4'-P energy: -138.491 bonds (distance) P-C4' energy: -158.331 flat angles C4'-P-C4' energy: -128.062 flat angles P-C4'-P energy: -73.272 tors. eta vs tors. theta energy: -70.096 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: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1297.977949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.977949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.042433 (E_RNA) where: Base-Base interactions energy: -815.448 where: short stacking energy: -368.421 Base-Backbone interact. energy: 3.175 local terms energy: -486.770166 where: bonds (distance) C4'-P energy: -116.283 bonds (distance) P-C4' energy: -138.072 flat angles C4'-P-C4' energy: -117.030 flat angles P-C4'-P energy: -69.721 tors. eta vs tors. theta energy: -45.664 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: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -3015.187645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3015.187645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3015.653748 (E_RNA) where: Base-Base interactions energy: -2092.336 where: short stacking energy: -893.954 Base-Backbone interact. energy: -0.769 local terms energy: -922.548536 where: bonds (distance) C4'-P energy: -161.571 bonds (distance) P-C4' energy: -180.198 flat angles C4'-P-C4' energy: -193.872 flat angles P-C4'-P energy: -138.866 tors. eta vs tors. theta energy: -248.041 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: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -2889.008156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2889.008156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.620061 (E_RNA) where: Base-Base interactions energy: -2065.772 where: short stacking energy: -854.312 Base-Backbone interact. energy: -0.715 local terms energy: -823.132429 where: bonds (distance) C4'-P energy: -154.528 bonds (distance) P-C4' energy: -150.897 flat angles C4'-P-C4' energy: -188.261 flat angles P-C4'-P energy: -98.140 tors. eta vs tors. theta energy: -231.307 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: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -2823.523266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2823.523266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.693934 (E_RNA) where: Base-Base interactions energy: -1952.205 where: short stacking energy: -812.092 Base-Backbone interact. energy: -2.398 local terms energy: -869.091200 where: bonds (distance) C4'-P energy: -168.848 bonds (distance) P-C4' energy: -161.760 flat angles C4'-P-C4' energy: -194.339 flat angles P-C4'-P energy: -127.394 tors. eta vs tors. theta energy: -216.750 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: 286 Temperature: 1.050000 Total energy: -2657.940176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.940176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.375141 (E_RNA) where: Base-Base interactions energy: -1848.518 where: short stacking energy: -810.361 Base-Backbone interact. energy: -0.752 local terms energy: -809.105379 where: bonds (distance) C4'-P energy: -142.766 bonds (distance) P-C4' energy: -161.179 flat angles C4'-P-C4' energy: -173.586 flat angles P-C4'-P energy: -117.521 tors. eta vs tors. theta energy: -214.053 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: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -2534.195455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.195455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.933023 (E_RNA) where: Base-Base interactions energy: -1755.523 where: short stacking energy: -755.824 Base-Backbone interact. energy: -0.716 local terms energy: -778.694444 where: bonds (distance) C4'-P energy: -147.561 bonds (distance) P-C4' energy: -151.783 flat angles C4'-P-C4' energy: -173.804 flat angles P-C4'-P energy: -107.270 tors. eta vs tors. theta energy: -198.276 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: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -2467.183982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.183982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.790724 (E_RNA) where: Base-Base interactions energy: -1733.761 where: short stacking energy: -723.394 Base-Backbone interact. energy: -3.186 local terms energy: -730.843957 where: bonds (distance) C4'-P energy: -144.975 bonds (distance) P-C4' energy: -135.865 flat angles C4'-P-C4' energy: -163.329 flat angles P-C4'-P energy: -90.334 tors. eta vs tors. theta energy: -196.341 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: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -2265.998240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.998240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.132907 (E_RNA) where: Base-Base interactions energy: -1567.922 where: short stacking energy: -670.451 Base-Backbone interact. energy: -0.050 local terms energy: -699.160668 where: bonds (distance) C4'-P energy: -146.222 bonds (distance) P-C4' energy: -119.786 flat angles C4'-P-C4' energy: -150.032 flat angles P-C4'-P energy: -111.661 tors. eta vs tors. theta energy: -171.460 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: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1884.058042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.058042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.758989 (E_RNA) where: Base-Base interactions energy: -1278.613 where: short stacking energy: -542.747 Base-Backbone interact. energy: -0.448 local terms energy: -605.698066 where: bonds (distance) C4'-P energy: -134.345 bonds (distance) P-C4' energy: -142.372 flat angles C4'-P-C4' energy: -137.641 flat angles P-C4'-P energy: -91.758 tors. eta vs tors. theta energy: -99.581 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: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -1520.511718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.511718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.108337 (E_RNA) where: Base-Base interactions energy: -977.417 where: short stacking energy: -444.967 Base-Backbone interact. energy: -3.701 local terms energy: -540.989968 where: bonds (distance) C4'-P energy: -131.626 bonds (distance) P-C4' energy: -134.513 flat angles C4'-P-C4' energy: -122.216 flat angles P-C4'-P energy: -83.842 tors. eta vs tors. theta energy: -68.793 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1322.124898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.124898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.525050 (E_RNA) where: Base-Base interactions energy: -799.076 where: short stacking energy: -364.042 Base-Backbone interact. energy: -1.175 local terms energy: -522.274198 where: bonds (distance) C4'-P energy: -117.234 bonds (distance) P-C4' energy: -138.078 flat angles C4'-P-C4' energy: -124.509 flat angles P-C4'-P energy: -86.937 tors. eta vs tors. theta energy: -55.515 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: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -2979.649553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2979.649553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2980.010573 (E_RNA) where: Base-Base interactions energy: -2081.509 where: short stacking energy: -853.840 Base-Backbone interact. energy: -5.415 local terms energy: -893.087077 where: bonds (distance) C4'-P energy: -174.182 bonds (distance) P-C4' energy: -158.970 flat angles C4'-P-C4' energy: -185.021 flat angles P-C4'-P energy: -140.315 tors. eta vs tors. theta energy: -234.599 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: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -2905.804361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2905.804361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.453876 (E_RNA) where: Base-Base interactions energy: -2001.837 where: short stacking energy: -873.278 Base-Backbone interact. energy: -4.397 local terms energy: -900.219295 where: bonds (distance) C4'-P energy: -162.473 bonds (distance) P-C4' energy: -170.433 flat angles C4'-P-C4' energy: -182.702 flat angles P-C4'-P energy: -133.662 tors. eta vs tors. theta energy: -250.950 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: 3, replica: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -2825.155317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2825.155317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2825.676404 (E_RNA) where: Base-Base interactions energy: -1986.159 where: short stacking energy: -836.628 Base-Backbone interact. energy: 2.479 local terms energy: -841.996456 where: bonds (distance) C4'-P energy: -155.678 bonds (distance) P-C4' energy: -155.337 flat angles C4'-P-C4' energy: -182.995 flat angles P-C4'-P energy: -120.295 tors. eta vs tors. theta energy: -227.692 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: 4, replica: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -2628.136599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.136599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.400733 (E_RNA) where: Base-Base interactions energy: -1816.645 where: short stacking energy: -789.917 Base-Backbone interact. energy: -3.029 local terms energy: -808.726237 where: bonds (distance) C4'-P energy: -151.464 bonds (distance) P-C4' energy: -155.949 flat angles C4'-P-C4' energy: -170.041 flat angles P-C4'-P energy: -107.932 tors. eta vs tors. theta energy: -223.341 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: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -2540.500815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.500815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.659011 (E_RNA) where: Base-Base interactions energy: -1769.562 where: short stacking energy: -763.384 Base-Backbone interact. energy: -1.507 local terms energy: -769.590709 where: bonds (distance) C4'-P energy: -141.496 bonds (distance) P-C4' energy: -144.059 flat angles C4'-P-C4' energy: -174.767 flat angles P-C4'-P energy: -122.103 tors. eta vs tors. theta energy: -187.166 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: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -2449.101709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.101709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.717940 (E_RNA) where: Base-Base interactions energy: -1686.435 where: short stacking energy: -717.708 Base-Backbone interact. energy: -0.175 local terms energy: -763.108078 where: bonds (distance) C4'-P energy: -148.491 bonds (distance) P-C4' energy: -142.714 flat angles C4'-P-C4' energy: -162.897 flat angles P-C4'-P energy: -119.567 tors. eta vs tors. theta energy: -189.438 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: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -2305.829106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.829106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.103226 (E_RNA) where: Base-Base interactions energy: -1600.423 where: short stacking energy: -685.912 Base-Backbone interact. energy: 3.468 local terms energy: -709.148410 where: bonds (distance) C4'-P energy: -141.504 bonds (distance) P-C4' energy: -144.046 flat angles C4'-P-C4' energy: -159.725 flat angles P-C4'-P energy: -101.079 tors. eta vs tors. theta energy: -162.793 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: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1909.425320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.425320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.200015 (E_RNA) where: Base-Base interactions energy: -1252.522 where: short stacking energy: -535.343 Base-Backbone interact. energy: 3.257 local terms energy: -660.934340 where: bonds (distance) C4'-P energy: -139.083 bonds (distance) P-C4' energy: -146.782 flat angles C4'-P-C4' energy: -148.887 flat angles P-C4'-P energy: -91.700 tors. eta vs tors. theta energy: -134.483 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: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1457.325815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.325815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.796627 (E_RNA) where: Base-Base interactions energy: -924.785 where: short stacking energy: -440.813 Base-Backbone interact. energy: 2.581 local terms energy: -536.592084 where: bonds (distance) C4'-P energy: -118.989 bonds (distance) P-C4' energy: -145.119 flat angles C4'-P-C4' energy: -138.232 flat angles P-C4'-P energy: -58.664 tors. eta vs tors. theta energy: -75.589 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: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -1270.975775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.975775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.644212 (E_RNA) where: Base-Base interactions energy: -786.868 where: short stacking energy: -398.185 Base-Backbone interact. energy: 0.949 local terms energy: -486.725411 where: bonds (distance) C4'-P energy: -117.079 bonds (distance) P-C4' energy: -127.180 flat angles C4'-P-C4' energy: -109.150 flat angles P-C4'-P energy: -67.682 tors. eta vs tors. theta energy: -65.635 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: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -2962.873722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2962.873722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2963.630776 (E_RNA) where: Base-Base interactions energy: -2096.701 where: short stacking energy: -869.679 Base-Backbone interact. energy: 3.431 local terms energy: -870.360181 where: bonds (distance) C4'-P energy: -141.498 bonds (distance) P-C4' energy: -170.817 flat angles C4'-P-C4' energy: -187.292 flat angles P-C4'-P energy: -131.364 tors. eta vs tors. theta energy: -239.389 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: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -2886.610426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2886.610426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2887.810372 (E_RNA) where: Base-Base interactions energy: -2016.365 where: short stacking energy: -873.213 Base-Backbone interact. energy: -5.026 local terms energy: -866.419465 where: bonds (distance) C4'-P energy: -158.341 bonds (distance) P-C4' energy: -153.788 flat angles C4'-P-C4' energy: -199.895 flat angles P-C4'-P energy: -114.685 tors. eta vs tors. theta energy: -239.711 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -2821.525837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2821.525837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.904102 (E_RNA) where: Base-Base interactions energy: -1963.881 where: short stacking energy: -832.620 Base-Backbone interact. energy: -2.589 local terms energy: -855.433969 where: bonds (distance) C4'-P energy: -155.247 bonds (distance) P-C4' energy: -171.644 flat angles C4'-P-C4' energy: -189.801 flat angles P-C4'-P energy: -108.544 tors. eta vs tors. theta energy: -230.199 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: 4, replica: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -2618.468027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.468027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.061198 (E_RNA) where: Base-Base interactions energy: -1786.959 where: short stacking energy: -779.413 Base-Backbone interact. energy: -3.811 local terms energy: -828.291096 where: bonds (distance) C4'-P energy: -158.154 bonds (distance) P-C4' energy: -169.160 flat angles C4'-P-C4' energy: -169.472 flat angles P-C4'-P energy: -110.205 tors. eta vs tors. theta energy: -221.299 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: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -2510.489002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.489002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.017751 (E_RNA) where: Base-Base interactions energy: -1760.019 where: short stacking energy: -737.127 Base-Backbone interact. energy: 1.973 local terms energy: -752.971549 where: bonds (distance) C4'-P energy: -143.277 bonds (distance) P-C4' energy: -140.207 flat angles C4'-P-C4' energy: -153.935 flat angles P-C4'-P energy: -108.822 tors. eta vs tors. theta energy: -206.730 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: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -2441.025267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.025267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.007159 (E_RNA) where: Base-Base interactions energy: -1704.159 where: short stacking energy: -747.135 Base-Backbone interact. energy: 1.754 local terms energy: -739.602217 where: bonds (distance) C4'-P energy: -128.675 bonds (distance) P-C4' energy: -133.756 flat angles C4'-P-C4' energy: -154.408 flat angles P-C4'-P energy: -116.656 tors. eta vs tors. theta energy: -206.108 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: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -2310.269459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.269459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.780232 (E_RNA) where: Base-Base interactions energy: -1583.517 where: short stacking energy: -663.415 Base-Backbone interact. energy: 1.626 local terms energy: -728.889288 where: bonds (distance) C4'-P energy: -141.655 bonds (distance) P-C4' energy: -133.158 flat angles C4'-P-C4' energy: -161.076 flat angles P-C4'-P energy: -111.941 tors. eta vs tors. theta energy: -181.058 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: 8, replica: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1932.155270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.155270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.042618 (E_RNA) where: Base-Base interactions energy: -1309.417 where: short stacking energy: -570.190 Base-Backbone interact. energy: -1.711 local terms energy: -622.914331 where: bonds (distance) C4'-P energy: -139.861 bonds (distance) P-C4' energy: -151.809 flat angles C4'-P-C4' energy: -138.428 flat angles P-C4'-P energy: -70.537 tors. eta vs tors. theta energy: -122.279 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1369.504626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.504626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.114988 (E_RNA) where: Base-Base interactions energy: -837.588 where: short stacking energy: -381.575 Base-Backbone interact. energy: -0.925 local terms energy: -531.601525 where: bonds (distance) C4'-P energy: -159.834 bonds (distance) P-C4' energy: -126.503 flat angles C4'-P-C4' energy: -124.966 flat angles P-C4'-P energy: -78.382 tors. eta vs tors. theta energy: -41.916 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: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1320.421321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.421321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.555418 (E_RNA) where: Base-Base interactions energy: -823.811 where: short stacking energy: -399.603 Base-Backbone interact. energy: -2.519 local terms energy: -495.225785 where: bonds (distance) C4'-P energy: -132.890 bonds (distance) P-C4' energy: -112.587 flat angles C4'-P-C4' energy: -119.950 flat angles P-C4'-P energy: -81.213 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -2976.469541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2976.469541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2976.857431 (E_RNA) where: Base-Base interactions energy: -2079.957 where: short stacking energy: -906.328 Base-Backbone interact. energy: -1.605 local terms energy: -895.296048 where: bonds (distance) C4'-P energy: -167.057 bonds (distance) P-C4' energy: -165.917 flat angles C4'-P-C4' energy: -192.070 flat angles P-C4'-P energy: -129.737 tors. eta vs tors. theta energy: -240.514 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: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -2897.413201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2897.413201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2897.735585 (E_RNA) where: Base-Base interactions energy: -2052.581 where: short stacking energy: -850.603 Base-Backbone interact. energy: -1.101 local terms energy: -844.054336 where: bonds (distance) C4'-P energy: -150.517 bonds (distance) P-C4' energy: -146.541 flat angles C4'-P-C4' energy: -192.577 flat angles P-C4'-P energy: -127.843 tors. eta vs tors. theta energy: -226.577 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: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -2812.021604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2812.021604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.641335 (E_RNA) where: Base-Base interactions energy: -1965.630 where: short stacking energy: -832.361 Base-Backbone interact. energy: -5.247 local terms energy: -841.764184 where: bonds (distance) C4'-P energy: -155.569 bonds (distance) P-C4' energy: -159.275 flat angles C4'-P-C4' energy: -168.153 flat angles P-C4'-P energy: -130.370 tors. eta vs tors. theta energy: -228.397 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: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -2631.497177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2631.497177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.953222 (E_RNA) where: Base-Base interactions energy: -1813.064 where: short stacking energy: -810.255 Base-Backbone interact. energy: -2.663 local terms energy: -816.226138 where: bonds (distance) C4'-P energy: -159.344 bonds (distance) P-C4' energy: -147.899 flat angles C4'-P-C4' energy: -170.203 flat angles P-C4'-P energy: -114.153 tors. eta vs tors. theta energy: -224.627 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: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -2528.979277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.979277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.718601 (E_RNA) where: Base-Base interactions energy: -1759.758 where: short stacking energy: -732.337 Base-Backbone interact. energy: 4.515 local terms energy: -774.475590 where: bonds (distance) C4'-P energy: -148.819 bonds (distance) P-C4' energy: -145.959 flat angles C4'-P-C4' energy: -170.313 flat angles P-C4'-P energy: -111.189 tors. eta vs tors. theta energy: -198.196 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: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -2438.709107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.709107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.896339 (E_RNA) where: Base-Base interactions energy: -1692.184 where: short stacking energy: -736.592 Base-Backbone interact. energy: 3.354 local terms energy: -751.066889 where: bonds (distance) C4'-P energy: -128.760 bonds (distance) P-C4' energy: -143.893 flat angles C4'-P-C4' energy: -169.309 flat angles P-C4'-P energy: -117.352 tors. eta vs tors. theta energy: -191.753 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: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -2287.518572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.518572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.338085 (E_RNA) where: Base-Base interactions energy: -1569.516 where: short stacking energy: -684.261 Base-Backbone interact. energy: -1.896 local terms energy: -716.926598 where: bonds (distance) C4'-P energy: -151.180 bonds (distance) P-C4' energy: -128.785 flat angles C4'-P-C4' energy: -151.492 flat angles P-C4'-P energy: -108.082 tors. eta vs tors. theta energy: -177.387 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: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1978.175537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.175537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.476247 (E_RNA) where: Base-Base interactions energy: -1335.078 where: short stacking energy: -562.726 Base-Backbone interact. energy: -2.365 local terms energy: -641.033280 where: bonds (distance) C4'-P energy: -123.360 bonds (distance) P-C4' energy: -123.777 flat angles C4'-P-C4' energy: -160.934 flat angles P-C4'-P energy: -95.933 tors. eta vs tors. theta energy: -137.030 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: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1351.102631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.102631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.526496 (E_RNA) where: Base-Base interactions energy: -828.032 where: short stacking energy: -393.649 Base-Backbone interact. energy: 0.508 local terms energy: -524.002326 where: bonds (distance) C4'-P energy: -139.299 bonds (distance) P-C4' energy: -134.912 flat angles C4'-P-C4' energy: -134.964 flat angles P-C4'-P energy: -66.136 tors. eta vs tors. theta energy: -48.691 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: 10, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1372.264202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.264202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.302253 (E_RNA) where: Base-Base interactions energy: -845.795 where: short stacking energy: -367.416 Base-Backbone interact. energy: 3.037 local terms energy: -530.544305 where: bonds (distance) C4'-P energy: -141.342 bonds (distance) P-C4' energy: -121.867 flat angles C4'-P-C4' energy: -138.411 flat angles P-C4'-P energy: -74.215 tors. eta vs tors. theta energy: -54.709 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: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -2956.918517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2956.918517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2957.387371 (E_RNA) where: Base-Base interactions energy: -2068.329 where: short stacking energy: -888.935 Base-Backbone interact. energy: 1.096 local terms energy: -890.153565 where: bonds (distance) C4'-P energy: -162.086 bonds (distance) P-C4' energy: -168.618 flat angles C4'-P-C4' energy: -195.251 flat angles P-C4'-P energy: -121.567 tors. eta vs tors. theta energy: -242.632 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: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -2888.843751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2888.843751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.155004 (E_RNA) where: Base-Base interactions energy: -2033.096 where: short stacking energy: -837.214 Base-Backbone interact. energy: -3.080 local terms energy: -852.979654 where: bonds (distance) C4'-P energy: -146.369 bonds (distance) P-C4' energy: -152.727 flat angles C4'-P-C4' energy: -201.540 flat angles P-C4'-P energy: -111.070 tors. eta vs tors. theta energy: -241.273 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: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -2790.405097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.405097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.917009 (E_RNA) where: Base-Base interactions energy: -1973.938 where: short stacking energy: -853.497 Base-Backbone interact. energy: -2.328 local terms energy: -814.651384 where: bonds (distance) C4'-P energy: -147.853 bonds (distance) P-C4' energy: -155.725 flat angles C4'-P-C4' energy: -176.229 flat angles P-C4'-P energy: -109.054 tors. eta vs tors. theta energy: -225.791 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: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -2648.645288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.645288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2648.983794 (E_RNA) where: Base-Base interactions energy: -1842.090 where: short stacking energy: -798.227 Base-Backbone interact. energy: -3.376 local terms energy: -803.517430 where: bonds (distance) C4'-P energy: -149.148 bonds (distance) P-C4' energy: -150.180 flat angles C4'-P-C4' energy: -168.702 flat angles P-C4'-P energy: -103.839 tors. eta vs tors. theta energy: -231.649 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: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -2525.726230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.726230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.284701 (E_RNA) where: Base-Base interactions energy: -1741.353 where: short stacking energy: -747.687 Base-Backbone interact. energy: -5.293 local terms energy: -779.638973 where: bonds (distance) C4'-P energy: -136.182 bonds (distance) P-C4' energy: -163.940 flat angles C4'-P-C4' energy: -185.183 flat angles P-C4'-P energy: -109.349 tors. eta vs tors. theta energy: -184.985 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: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -2503.898190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.898190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.216815 (E_RNA) where: Base-Base interactions energy: -1751.872 where: short stacking energy: -724.012 Base-Backbone interact. energy: -3.114 local terms energy: -749.230235 where: bonds (distance) C4'-P energy: -145.384 bonds (distance) P-C4' energy: -126.783 flat angles C4'-P-C4' energy: -174.362 flat angles P-C4'-P energy: -106.941 tors. eta vs tors. theta energy: -195.759 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: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -2255.905888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.905888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.520878 (E_RNA) where: Base-Base interactions energy: -1529.981 where: short stacking energy: -669.194 Base-Backbone interact. energy: -3.345 local terms energy: -723.194600 where: bonds (distance) C4'-P energy: -149.498 bonds (distance) P-C4' energy: -143.805 flat angles C4'-P-C4' energy: -157.752 flat angles P-C4'-P energy: -94.961 tors. eta vs tors. theta energy: -177.179 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: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1996.760343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.760343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.260493 (E_RNA) where: Base-Base interactions energy: -1344.950 where: short stacking energy: -583.753 Base-Backbone interact. energy: -2.013 local terms energy: -652.298032 where: bonds (distance) C4'-P energy: -146.224 bonds (distance) P-C4' energy: -121.476 flat angles C4'-P-C4' energy: -142.666 flat angles P-C4'-P energy: -103.055 tors. eta vs tors. theta energy: -138.877 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -1516.362184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.362184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.867292 (E_RNA) where: Base-Base interactions energy: -985.770 where: short stacking energy: -466.929 Base-Backbone interact. energy: -3.448 local terms energy: -528.649513 where: bonds (distance) C4'-P energy: -111.392 bonds (distance) P-C4' energy: -134.545 flat angles C4'-P-C4' energy: -126.878 flat angles P-C4'-P energy: -70.948 tors. eta vs tors. theta energy: -84.887 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1326.549774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.549774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.194936 (E_RNA) where: Base-Base interactions energy: -793.327 where: short stacking energy: -392.275 Base-Backbone interact. energy: -3.817 local terms energy: -530.051405 where: bonds (distance) C4'-P energy: -118.651 bonds (distance) P-C4' energy: -153.732 flat angles C4'-P-C4' energy: -120.064 flat angles P-C4'-P energy: -83.703 tors. eta vs tors. theta energy: -53.901 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: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -2973.022353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2973.022353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2973.527667 (E_RNA) where: Base-Base interactions energy: -2050.257 where: short stacking energy: -890.005 Base-Backbone interact. energy: -0.517 local terms energy: -922.753311 where: bonds (distance) C4'-P energy: -179.455 bonds (distance) P-C4' energy: -166.247 flat angles C4'-P-C4' energy: -199.198 flat angles P-C4'-P energy: -134.461 tors. eta vs tors. theta energy: -243.391 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: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -2892.935891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2892.935891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.246710 (E_RNA) where: Base-Base interactions energy: -2032.929 where: short stacking energy: -835.485 Base-Backbone interact. energy: -2.809 local terms energy: -857.507855 where: bonds (distance) C4'-P energy: -154.304 bonds (distance) P-C4' energy: -166.037 flat angles C4'-P-C4' energy: -183.157 flat angles P-C4'-P energy: -123.202 tors. eta vs tors. theta energy: -230.808 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: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -2790.722612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.722612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.768365 (E_RNA) where: Base-Base interactions energy: -1953.558 where: short stacking energy: -826.105 Base-Backbone interact. energy: -4.770 local terms energy: -833.440540 where: bonds (distance) C4'-P energy: -135.247 bonds (distance) P-C4' energy: -162.380 flat angles C4'-P-C4' energy: -177.954 flat angles P-C4'-P energy: -129.489 tors. eta vs tors. theta energy: -228.371 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: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -2659.833329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.833329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.173518 (E_RNA) where: Base-Base interactions energy: -1831.829 where: short stacking energy: -797.428 Base-Backbone interact. energy: -3.624 local terms energy: -825.720306 where: bonds (distance) C4'-P energy: -160.183 bonds (distance) P-C4' energy: -148.417 flat angles C4'-P-C4' energy: -180.713 flat angles P-C4'-P energy: -118.338 tors. eta vs tors. theta energy: -218.069 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -2552.964243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.964243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.316143 (E_RNA) where: Base-Base interactions energy: -1788.331 where: short stacking energy: -768.732 Base-Backbone interact. energy: -2.774 local terms energy: -762.210822 where: bonds (distance) C4'-P energy: -134.414 bonds (distance) P-C4' energy: -152.081 flat angles C4'-P-C4' energy: -174.754 flat angles P-C4'-P energy: -99.937 tors. eta vs tors. theta energy: -201.024 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: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -2453.213602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.213602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.034238 (E_RNA) where: Base-Base interactions energy: -1693.247 where: short stacking energy: -704.725 Base-Backbone interact. energy: -3.137 local terms energy: -757.651117 where: bonds (distance) C4'-P energy: -136.599 bonds (distance) P-C4' energy: -133.731 flat angles C4'-P-C4' energy: -168.239 flat angles P-C4'-P energy: -110.724 tors. eta vs tors. theta energy: -208.358 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: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -2215.955660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.955660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.595169 (E_RNA) where: Base-Base interactions energy: -1508.222 where: short stacking energy: -648.630 Base-Backbone interact. energy: -0.132 local terms energy: -708.241447 where: bonds (distance) C4'-P energy: -147.028 bonds (distance) P-C4' energy: -146.369 flat angles C4'-P-C4' energy: -165.157 flat angles P-C4'-P energy: -87.866 tors. eta vs tors. theta energy: -161.821 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: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1989.982805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.982805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.291101 (E_RNA) where: Base-Base interactions energy: -1344.610 where: short stacking energy: -567.714 Base-Backbone interact. energy: 1.822 local terms energy: -648.502612 where: bonds (distance) C4'-P energy: -132.709 bonds (distance) P-C4' energy: -138.234 flat angles C4'-P-C4' energy: -173.719 flat angles P-C4'-P energy: -92.022 tors. eta vs tors. theta energy: -111.819 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: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -1601.958340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.958340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.638938 (E_RNA) where: Base-Base interactions energy: -1043.813 where: short stacking energy: -451.215 Base-Backbone interact. energy: -2.331 local terms energy: -556.494688 where: bonds (distance) C4'-P energy: -134.593 bonds (distance) P-C4' energy: -137.055 flat angles C4'-P-C4' energy: -127.134 flat angles P-C4'-P energy: -83.335 tors. eta vs tors. theta energy: -74.378 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: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -1315.345312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.345312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.547871 (E_RNA) where: Base-Base interactions energy: -797.115 where: short stacking energy: -372.502 Base-Backbone interact. energy: -1.068 local terms energy: -518.365562 where: bonds (distance) C4'-P energy: -117.021 bonds (distance) P-C4' energy: -141.959 flat angles C4'-P-C4' energy: -132.577 flat angles P-C4'-P energy: -66.818 tors. eta vs tors. theta energy: -59.990 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: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -2968.004161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2968.004161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2968.133740 (E_RNA) where: Base-Base interactions energy: -2069.470 where: short stacking energy: -895.896 Base-Backbone interact. energy: -1.324 local terms energy: -897.340697 where: bonds (distance) C4'-P energy: -158.101 bonds (distance) P-C4' energy: -156.537 flat angles C4'-P-C4' energy: -195.009 flat angles P-C4'-P energy: -139.189 tors. eta vs tors. theta energy: -248.504 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: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -2866.919959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.919959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2867.224560 (E_RNA) where: Base-Base interactions energy: -2034.736 where: short stacking energy: -843.661 Base-Backbone interact. energy: -2.190 local terms energy: -830.298543 where: bonds (distance) C4'-P energy: -166.628 bonds (distance) P-C4' energy: -161.814 flat angles C4'-P-C4' energy: -163.967 flat angles P-C4'-P energy: -112.564 tors. eta vs tors. theta energy: -225.326 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: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -2775.485348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.485348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.012861 (E_RNA) where: Base-Base interactions energy: -1938.971 where: short stacking energy: -830.661 Base-Backbone interact. energy: 0.508 local terms energy: -837.550393 where: bonds (distance) C4'-P energy: -139.298 bonds (distance) P-C4' energy: -166.385 flat angles C4'-P-C4' energy: -188.076 flat angles P-C4'-P energy: -119.980 tors. eta vs tors. theta energy: -223.811 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: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -2645.193610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.193610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.650482 (E_RNA) where: Base-Base interactions energy: -1816.509 where: short stacking energy: -793.210 Base-Backbone interact. energy: -1.386 local terms energy: -827.755835 where: bonds (distance) C4'-P energy: -164.024 bonds (distance) P-C4' energy: -146.368 flat angles C4'-P-C4' energy: -183.299 flat angles P-C4'-P energy: -114.434 tors. eta vs tors. theta energy: -219.631 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: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -2526.227237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.227237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.540017 (E_RNA) where: Base-Base interactions energy: -1734.749 where: short stacking energy: -727.342 Base-Backbone interact. energy: -3.272 local terms energy: -788.519002 where: bonds (distance) C4'-P energy: -160.015 bonds (distance) P-C4' energy: -133.855 flat angles C4'-P-C4' energy: -178.279 flat angles P-C4'-P energy: -117.188 tors. eta vs tors. theta energy: -199.181 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: 6, replica: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -2479.019881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.019881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.725378 (E_RNA) where: Base-Base interactions energy: -1710.661 where: short stacking energy: -710.480 Base-Backbone interact. energy: -2.185 local terms energy: -766.879719 where: bonds (distance) C4'-P energy: -146.441 bonds (distance) P-C4' energy: -150.684 flat angles C4'-P-C4' energy: -159.563 flat angles P-C4'-P energy: -117.134 tors. eta vs tors. theta energy: -193.058 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: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -2270.230761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.230761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.908554 (E_RNA) where: Base-Base interactions energy: -1568.830 where: short stacking energy: -656.862 Base-Backbone interact. energy: -2.016 local terms energy: -700.062977 where: bonds (distance) C4'-P energy: -129.433 bonds (distance) P-C4' energy: -149.124 flat angles C4'-P-C4' energy: -156.525 flat angles P-C4'-P energy: -92.661 tors. eta vs tors. theta energy: -172.320 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: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1998.937886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.937886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.168446 (E_RNA) where: Base-Base interactions energy: -1355.098 where: short stacking energy: -596.105 Base-Backbone interact. energy: 0.218 local terms energy: -645.288433 where: bonds (distance) C4'-P energy: -133.365 bonds (distance) P-C4' energy: -144.606 flat angles C4'-P-C4' energy: -141.940 flat angles P-C4'-P energy: -93.597 tors. eta vs tors. theta energy: -131.781 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1612.033942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.033942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.975066 (E_RNA) where: Base-Base interactions energy: -1022.966 where: short stacking energy: -450.074 Base-Backbone interact. energy: -4.414 local terms energy: -585.595059 where: bonds (distance) C4'-P energy: -137.155 bonds (distance) P-C4' energy: -147.169 flat angles C4'-P-C4' energy: -139.933 flat angles P-C4'-P energy: -88.448 tors. eta vs tors. theta energy: -72.891 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: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -1306.361670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.361670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.495124 (E_RNA) where: Base-Base interactions energy: -809.904 where: short stacking energy: -394.571 Base-Backbone interact. energy: 3.245 local terms energy: -500.836194 where: bonds (distance) C4'-P energy: -124.959 bonds (distance) P-C4' energy: -116.573 flat angles C4'-P-C4' energy: -122.709 flat angles P-C4'-P energy: -77.911 tors. eta vs tors. theta energy: -58.684 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: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -2951.345986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2951.345986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2951.591742 (E_RNA) where: Base-Base interactions energy: -2048.222 where: short stacking energy: -888.600 Base-Backbone interact. energy: -3.655 local terms energy: -899.715081 where: bonds (distance) C4'-P energy: -149.873 bonds (distance) P-C4' energy: -181.715 flat angles C4'-P-C4' energy: -175.894 flat angles P-C4'-P energy: -148.116 tors. eta vs tors. theta energy: -244.117 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: 2, replica: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -2854.674775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2854.674775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2855.125670 (E_RNA) where: Base-Base interactions energy: -2003.814 where: short stacking energy: -850.603 Base-Backbone interact. energy: -1.759 local terms energy: -849.552517 where: bonds (distance) C4'-P energy: -154.338 bonds (distance) P-C4' energy: -168.336 flat angles C4'-P-C4' energy: -173.649 flat angles P-C4'-P energy: -113.219 tors. eta vs tors. theta energy: -240.011 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: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -2787.537103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.537103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.096670 (E_RNA) where: Base-Base interactions energy: -1949.191 where: short stacking energy: -822.433 Base-Backbone interact. energy: -2.206 local terms energy: -836.699254 where: bonds (distance) C4'-P energy: -156.124 bonds (distance) P-C4' energy: -148.898 flat angles C4'-P-C4' energy: -171.326 flat angles P-C4'-P energy: -133.171 tors. eta vs tors. theta energy: -227.179 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: 4, replica: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -2609.994607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.994607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.598706 (E_RNA) where: Base-Base interactions energy: -1811.366 where: short stacking energy: -788.999 Base-Backbone interact. energy: -0.131 local terms energy: -799.101972 where: bonds (distance) C4'-P energy: -148.312 bonds (distance) P-C4' energy: -144.625 flat angles C4'-P-C4' energy: -171.166 flat angles P-C4'-P energy: -113.995 tors. eta vs tors. theta energy: -221.004 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: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -2531.634950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.634950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.957202 (E_RNA) where: Base-Base interactions energy: -1753.803 where: short stacking energy: -753.482 Base-Backbone interact. energy: -2.922 local terms energy: -775.232903 where: bonds (distance) C4'-P energy: -144.290 bonds (distance) P-C4' energy: -156.859 flat angles C4'-P-C4' energy: -164.392 flat angles P-C4'-P energy: -106.714 tors. eta vs tors. theta energy: -202.977 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: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -2428.348785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.348785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.021269 (E_RNA) where: Base-Base interactions energy: -1673.098 where: short stacking energy: -710.670 Base-Backbone interact. energy: -3.336 local terms energy: -752.587588 where: bonds (distance) C4'-P energy: -127.374 bonds (distance) P-C4' energy: -148.857 flat angles C4'-P-C4' energy: -171.564 flat angles P-C4'-P energy: -104.558 tors. eta vs tors. theta energy: -200.235 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: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -2346.482243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.482243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.962600 (E_RNA) where: Base-Base interactions energy: -1628.350 where: short stacking energy: -692.591 Base-Backbone interact. energy: -1.148 local terms energy: -717.464627 where: bonds (distance) C4'-P energy: -134.214 bonds (distance) P-C4' energy: -142.192 flat angles C4'-P-C4' energy: -159.984 flat angles P-C4'-P energy: -106.433 tors. eta vs tors. theta energy: -174.642 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: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1931.448444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.448444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.483257 (E_RNA) where: Base-Base interactions energy: -1319.305 where: short stacking energy: -549.861 Base-Backbone interact. energy: 3.913 local terms energy: -618.091237 where: bonds (distance) C4'-P energy: -126.536 bonds (distance) P-C4' energy: -121.076 flat angles C4'-P-C4' energy: -150.751 flat angles P-C4'-P energy: -106.489 tors. eta vs tors. theta energy: -113.240 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -1624.761125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.761125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.319107 (E_RNA) where: Base-Base interactions energy: -1073.467 where: short stacking energy: -470.477 Base-Backbone interact. energy: 9.203 local terms energy: -561.055146 where: bonds (distance) C4'-P energy: -113.698 bonds (distance) P-C4' energy: -141.863 flat angles C4'-P-C4' energy: -148.559 flat angles P-C4'-P energy: -78.556 tors. eta vs tors. theta energy: -78.378 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: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -1296.443323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.443323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.742989 (E_RNA) where: Base-Base interactions energy: -821.038 where: short stacking energy: -345.572 Base-Backbone interact. energy: 1.240 local terms energy: -476.945480 where: bonds (distance) C4'-P energy: -113.716 bonds (distance) P-C4' energy: -127.402 flat angles C4'-P-C4' energy: -131.507 flat angles P-C4'-P energy: -76.369 tors. eta vs tors. theta energy: -27.951 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: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -2951.321561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2951.321561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2951.623251 (E_RNA) where: Base-Base interactions energy: -2074.922 where: short stacking energy: -890.956 Base-Backbone interact. energy: -5.021 local terms energy: -871.680132 where: bonds (distance) C4'-P energy: -164.674 bonds (distance) P-C4' energy: -162.114 flat angles C4'-P-C4' energy: -180.362 flat angles P-C4'-P energy: -128.132 tors. eta vs tors. theta energy: -236.399 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: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -2868.237632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2868.237632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2868.486870 (E_RNA) where: Base-Base interactions energy: -2013.271 where: short stacking energy: -830.010 Base-Backbone interact. energy: -1.178 local terms energy: -854.037483 where: bonds (distance) C4'-P energy: -154.425 bonds (distance) P-C4' energy: -165.799 flat angles C4'-P-C4' energy: -175.110 flat angles P-C4'-P energy: -121.681 tors. eta vs tors. theta energy: -237.022 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: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -2810.743252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2810.743252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2811.566096 (E_RNA) where: Base-Base interactions energy: -1949.021 where: short stacking energy: -854.990 Base-Backbone interact. energy: -7.592 local terms energy: -854.952777 where: bonds (distance) C4'-P energy: -158.316 bonds (distance) P-C4' energy: -148.073 flat angles C4'-P-C4' energy: -186.091 flat angles P-C4'-P energy: -121.958 tors. eta vs tors. theta energy: -240.514 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: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -2625.325785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.325785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.773590 (E_RNA) where: Base-Base interactions energy: -1803.105 where: short stacking energy: -798.938 Base-Backbone interact. energy: -6.177 local terms energy: -816.491175 where: bonds (distance) C4'-P energy: -130.552 bonds (distance) P-C4' energy: -173.376 flat angles C4'-P-C4' energy: -157.067 flat angles P-C4'-P energy: -122.880 tors. eta vs tors. theta energy: -232.616 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: 294 Temperature: 1.100000 Total energy: -2561.653827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.653827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.597188 (E_RNA) where: Base-Base interactions energy: -1782.538 where: short stacking energy: -782.993 Base-Backbone interact. energy: -6.119 local terms energy: -773.940477 where: bonds (distance) C4'-P energy: -147.880 bonds (distance) P-C4' energy: -144.763 flat angles C4'-P-C4' energy: -163.889 flat angles P-C4'-P energy: -96.500 tors. eta vs tors. theta energy: -220.908 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: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -2409.064372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.064372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.496210 (E_RNA) where: Base-Base interactions energy: -1667.951 where: short stacking energy: -701.501 Base-Backbone interact. energy: 1.374 local terms energy: -742.919429 where: bonds (distance) C4'-P energy: -153.750 bonds (distance) P-C4' energy: -144.847 flat angles C4'-P-C4' energy: -171.414 flat angles P-C4'-P energy: -108.585 tors. eta vs tors. theta energy: -164.324 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: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -2388.834480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.834480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.215153 (E_RNA) where: Base-Base interactions energy: -1679.184 where: short stacking energy: -718.951 Base-Backbone interact. energy: -2.562 local terms energy: -707.468638 where: bonds (distance) C4'-P energy: -104.001 bonds (distance) P-C4' energy: -135.693 flat angles C4'-P-C4' energy: -159.886 flat angles P-C4'-P energy: -106.734 tors. eta vs tors. theta energy: -201.154 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: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1838.507712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.507712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.157238 (E_RNA) where: Base-Base interactions energy: -1199.758 where: short stacking energy: -532.159 Base-Backbone interact. energy: -2.952 local terms energy: -636.446593 where: bonds (distance) C4'-P energy: -133.373 bonds (distance) P-C4' energy: -146.523 flat angles C4'-P-C4' energy: -145.547 flat angles P-C4'-P energy: -91.617 tors. eta vs tors. theta energy: -119.387 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: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1674.695936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.695936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.383902 (E_RNA) where: Base-Base interactions energy: -1077.660 where: short stacking energy: -487.069 Base-Backbone interact. energy: -2.673 local terms energy: -595.050091 where: bonds (distance) C4'-P energy: -144.786 bonds (distance) P-C4' energy: -135.303 flat angles C4'-P-C4' energy: -134.644 flat angles P-C4'-P energy: -90.058 tors. eta vs tors. theta energy: -90.259 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: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -1245.062957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.062957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.734522 (E_RNA) where: Base-Base interactions energy: -736.149 where: short stacking energy: -365.069 Base-Backbone interact. energy: 1.618 local terms energy: -512.202881 where: bonds (distance) C4'-P energy: -125.738 bonds (distance) P-C4' energy: -140.216 flat angles C4'-P-C4' energy: -125.102 flat angles P-C4'-P energy: -76.439 tors. eta vs tors. theta energy: -44.707 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: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -2946.735981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2946.735981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2947.134744 (E_RNA) where: Base-Base interactions energy: -2084.625 where: short stacking energy: -890.785 Base-Backbone interact. energy: -3.389 local terms energy: -859.121125 where: bonds (distance) C4'-P energy: -141.178 bonds (distance) P-C4' energy: -154.258 flat angles C4'-P-C4' energy: -188.095 flat angles P-C4'-P energy: -137.089 tors. eta vs tors. theta energy: -238.502 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: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -2876.823852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2876.823852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2877.462287 (E_RNA) where: Base-Base interactions energy: -2013.390 where: short stacking energy: -855.147 Base-Backbone interact. energy: -3.579 local terms energy: -860.493259 where: bonds (distance) C4'-P energy: -162.278 bonds (distance) P-C4' energy: -165.029 flat angles C4'-P-C4' energy: -185.269 flat angles P-C4'-P energy: -123.545 tors. eta vs tors. theta energy: -224.372 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: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -2810.162041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2810.162041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2810.526250 (E_RNA) where: Base-Base interactions energy: -1939.420 where: short stacking energy: -860.133 Base-Backbone interact. energy: -1.717 local terms energy: -869.389334 where: bonds (distance) C4'-P energy: -144.368 bonds (distance) P-C4' energy: -174.281 flat angles C4'-P-C4' energy: -191.997 flat angles P-C4'-P energy: -126.206 tors. eta vs tors. theta energy: -232.537 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: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -2605.626616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.626616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.110204 (E_RNA) where: Base-Base interactions energy: -1780.205 where: short stacking energy: -766.498 Base-Backbone interact. energy: -4.616 local terms energy: -821.290032 where: bonds (distance) C4'-P energy: -143.456 bonds (distance) P-C4' energy: -161.289 flat angles C4'-P-C4' energy: -185.413 flat angles P-C4'-P energy: -118.040 tors. eta vs tors. theta energy: -213.093 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: 295 Temperature: 1.100000 Total energy: -2542.142384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.142384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.495085 (E_RNA) where: Base-Base interactions energy: -1757.801 where: short stacking energy: -743.939 Base-Backbone interact. energy: -2.807 local terms energy: -781.886800 where: bonds (distance) C4'-P energy: -149.007 bonds (distance) P-C4' energy: -150.300 flat angles C4'-P-C4' energy: -168.881 flat angles P-C4'-P energy: -106.708 tors. eta vs tors. theta energy: -206.991 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: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -2424.019432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.019432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.748789 (E_RNA) where: Base-Base interactions energy: -1701.863 where: short stacking energy: -732.404 Base-Backbone interact. energy: -0.384 local terms energy: -722.501662 where: bonds (distance) C4'-P energy: -130.772 bonds (distance) P-C4' energy: -143.600 flat angles C4'-P-C4' energy: -143.434 flat angles P-C4'-P energy: -108.515 tors. eta vs tors. theta energy: -196.181 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: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -2337.013589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.013589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.830288 (E_RNA) where: Base-Base interactions energy: -1620.179 where: short stacking energy: -689.008 Base-Backbone interact. energy: -1.079 local terms energy: -716.571890 where: bonds (distance) C4'-P energy: -138.248 bonds (distance) P-C4' energy: -147.611 flat angles C4'-P-C4' energy: -150.698 flat angles P-C4'-P energy: -110.418 tors. eta vs tors. theta energy: -169.597 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: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1887.507628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.507628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.252865 (E_RNA) where: Base-Base interactions energy: -1247.201 where: short stacking energy: -570.176 Base-Backbone interact. energy: -1.478 local terms energy: -639.574154 where: bonds (distance) C4'-P energy: -150.605 bonds (distance) P-C4' energy: -126.202 flat angles C4'-P-C4' energy: -143.391 flat angles P-C4'-P energy: -97.090 tors. eta vs tors. theta energy: -122.287 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: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1690.266152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.266152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.646179 (E_RNA) where: Base-Base interactions energy: -1085.606 where: short stacking energy: -493.020 Base-Backbone interact. energy: -5.177 local terms energy: -599.863473 where: bonds (distance) C4'-P energy: -125.952 bonds (distance) P-C4' energy: -132.890 flat angles C4'-P-C4' energy: -131.336 flat angles P-C4'-P energy: -92.661 tors. eta vs tors. theta energy: -117.024 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: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1281.211589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.211589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.918355 (E_RNA) where: Base-Base interactions energy: -789.639 where: short stacking energy: -373.362 Base-Backbone interact. energy: 1.079 local terms energy: -493.359114 where: bonds (distance) C4'-P energy: -127.613 bonds (distance) P-C4' energy: -135.012 flat angles C4'-P-C4' energy: -134.579 flat angles P-C4'-P energy: -54.077 tors. eta vs tors. theta energy: -42.078 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: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -2964.537037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2964.537037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2965.235500 (E_RNA) where: Base-Base interactions energy: -2091.939 where: short stacking energy: -881.709 Base-Backbone interact. energy: -0.685 local terms energy: -872.611543 where: bonds (distance) C4'-P energy: -146.768 bonds (distance) P-C4' energy: -177.426 flat angles C4'-P-C4' energy: -196.943 flat angles P-C4'-P energy: -123.192 tors. eta vs tors. theta energy: -228.282 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: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -2878.906065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2878.906065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.037145 (E_RNA) where: Base-Base interactions energy: -2014.252 where: short stacking energy: -836.747 Base-Backbone interact. energy: -3.230 local terms energy: -861.555448 where: bonds (distance) C4'-P energy: -162.736 bonds (distance) P-C4' energy: -157.871 flat angles C4'-P-C4' energy: -186.845 flat angles P-C4'-P energy: -128.899 tors. eta vs tors. theta energy: -225.203 Dist. restrs. and SS energy: 0.131 (S_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: 296 Temperature: 1.000000 Total energy: -2799.002931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.002931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2799.592723 (E_RNA) where: Base-Base interactions energy: -1948.774 where: short stacking energy: -840.019 Base-Backbone interact. energy: -1.558 local terms energy: -849.260798 where: bonds (distance) C4'-P energy: -147.123 bonds (distance) P-C4' energy: -164.519 flat angles C4'-P-C4' energy: -182.676 flat angles P-C4'-P energy: -126.129 tors. eta vs tors. theta energy: -228.813 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: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -2633.247751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.247751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.634252 (E_RNA) where: Base-Base interactions energy: -1842.523 where: short stacking energy: -776.363 Base-Backbone interact. energy: -0.247 local terms energy: -790.863824 where: bonds (distance) C4'-P energy: -166.156 bonds (distance) P-C4' energy: -145.841 flat angles C4'-P-C4' energy: -169.548 flat angles P-C4'-P energy: -101.936 tors. eta vs tors. theta energy: -207.382 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: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -2563.834131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.834131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.658369 (E_RNA) where: Base-Base interactions energy: -1765.339 where: short stacking energy: -767.389 Base-Backbone interact. energy: 0.931 local terms energy: -800.249910 where: bonds (distance) C4'-P energy: -152.695 bonds (distance) P-C4' energy: -152.749 flat angles C4'-P-C4' energy: -184.761 flat angles P-C4'-P energy: -98.218 tors. eta vs tors. theta energy: -211.828 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: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -2440.341097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.341097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.282227 (E_RNA) where: Base-Base interactions energy: -1695.999 where: short stacking energy: -732.605 Base-Backbone interact. energy: 6.131 local terms energy: -751.414782 where: bonds (distance) C4'-P energy: -147.547 bonds (distance) P-C4' energy: -142.120 flat angles C4'-P-C4' energy: -166.212 flat angles P-C4'-P energy: -100.947 tors. eta vs tors. theta energy: -194.589 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: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -2296.018431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.018431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.474954 (E_RNA) where: Base-Base interactions energy: -1588.618 where: short stacking energy: -675.927 Base-Backbone interact. energy: -3.301 local terms energy: -704.556064 where: bonds (distance) C4'-P energy: -137.558 bonds (distance) P-C4' energy: -138.837 flat angles C4'-P-C4' energy: -144.572 flat angles P-C4'-P energy: -115.589 tors. eta vs tors. theta energy: -168.001 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: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1900.434460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.434460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.334622 (E_RNA) where: Base-Base interactions energy: -1256.450 where: short stacking energy: -554.394 Base-Backbone interact. energy: 2.815 local terms energy: -647.700111 where: bonds (distance) C4'-P energy: -134.675 bonds (distance) P-C4' energy: -145.747 flat angles C4'-P-C4' energy: -155.402 flat angles P-C4'-P energy: -93.831 tors. eta vs tors. theta energy: -118.045 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: 9, replica: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1601.634230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.634230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.954560 (E_RNA) where: Base-Base interactions energy: -1017.157 where: short stacking energy: -466.463 Base-Backbone interact. energy: -2.585 local terms energy: -583.211935 where: bonds (distance) C4'-P energy: -121.108 bonds (distance) P-C4' energy: -146.883 flat angles C4'-P-C4' energy: -129.763 flat angles P-C4'-P energy: -87.707 tors. eta vs tors. theta energy: -97.751 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: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -1276.565966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.565966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.266968 (E_RNA) where: Base-Base interactions energy: -790.859 where: short stacking energy: -391.095 Base-Backbone interact. energy: -2.197 local terms energy: -484.211727 where: bonds (distance) C4'-P energy: -115.075 bonds (distance) P-C4' energy: -148.045 flat angles C4'-P-C4' energy: -115.120 flat angles P-C4'-P energy: -62.747 tors. eta vs tors. theta energy: -43.226 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: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -2991.591873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2991.591873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2992.029494 (E_RNA) where: Base-Base interactions energy: -2078.634 where: short stacking energy: -875.733 Base-Backbone interact. energy: -1.331 local terms energy: -912.064921 where: bonds (distance) C4'-P energy: -174.210 bonds (distance) P-C4' energy: -168.341 flat angles C4'-P-C4' energy: -201.456 flat angles P-C4'-P energy: -137.314 tors. eta vs tors. theta energy: -230.743 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: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -2873.867975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2873.867975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2874.101852 (E_RNA) where: Base-Base interactions energy: -2042.225 where: short stacking energy: -823.148 Base-Backbone interact. energy: -2.503 local terms energy: -829.374695 where: bonds (distance) C4'-P energy: -147.090 bonds (distance) P-C4' energy: -166.689 flat angles C4'-P-C4' energy: -188.216 flat angles P-C4'-P energy: -116.630 tors. eta vs tors. theta energy: -210.749 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: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -2768.059147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.059147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.500433 (E_RNA) where: Base-Base interactions energy: -1912.472 where: short stacking energy: -840.027 Base-Backbone interact. energy: -2.858 local terms energy: -853.170046 where: bonds (distance) C4'-P energy: -147.284 bonds (distance) P-C4' energy: -177.824 flat angles C4'-P-C4' energy: -179.029 flat angles P-C4'-P energy: -118.462 tors. eta vs tors. theta energy: -230.571 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: 297 Temperature: 1.050000 Total energy: -2605.307908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.307908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.673133 (E_RNA) where: Base-Base interactions energy: -1829.535 where: short stacking energy: -781.378 Base-Backbone interact. energy: -1.898 local terms energy: -774.240388 where: bonds (distance) C4'-P energy: -126.191 bonds (distance) P-C4' energy: -146.558 flat angles C4'-P-C4' energy: -174.305 flat angles P-C4'-P energy: -120.160 tors. eta vs tors. theta energy: -207.027 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: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -2503.562499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.562499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.132723 (E_RNA) where: Base-Base interactions energy: -1720.778 where: short stacking energy: -751.260 Base-Backbone interact. energy: -1.601 local terms energy: -781.754082 where: bonds (distance) C4'-P energy: -136.320 bonds (distance) P-C4' energy: -146.897 flat angles C4'-P-C4' energy: -180.994 flat angles P-C4'-P energy: -109.167 tors. eta vs tors. theta energy: -208.377 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: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -2458.878425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.878425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.139824 (E_RNA) where: Base-Base interactions energy: -1682.197 where: short stacking energy: -718.727 Base-Backbone interact. energy: 5.766 local terms energy: -782.708598 where: bonds (distance) C4'-P energy: -146.544 bonds (distance) P-C4' energy: -149.910 flat angles C4'-P-C4' energy: -165.359 flat angles P-C4'-P energy: -114.934 tors. eta vs tors. theta energy: -205.962 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: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -2313.289554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.289554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.735842 (E_RNA) where: Base-Base interactions energy: -1577.868 where: short stacking energy: -664.648 Base-Backbone interact. energy: -1.742 local terms energy: -734.125858 where: bonds (distance) C4'-P energy: -125.761 bonds (distance) P-C4' energy: -150.996 flat angles C4'-P-C4' energy: -158.883 flat angles P-C4'-P energy: -110.298 tors. eta vs tors. theta energy: -188.188 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: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1932.388015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.388015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.937263 (E_RNA) where: Base-Base interactions energy: -1307.307 where: short stacking energy: -563.651 Base-Backbone interact. energy: -5.182 local terms energy: -620.448062 where: bonds (distance) C4'-P energy: -124.140 bonds (distance) P-C4' energy: -133.259 flat angles C4'-P-C4' energy: -141.394 flat angles P-C4'-P energy: -90.315 tors. eta vs tors. theta energy: -131.341 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: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -1583.256725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.256725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.868449 (E_RNA) where: Base-Base interactions energy: -1011.473 where: short stacking energy: -454.121 Base-Backbone interact. energy: -2.707 local terms energy: -569.688486 where: bonds (distance) C4'-P energy: -132.275 bonds (distance) P-C4' energy: -144.269 flat angles C4'-P-C4' energy: -124.243 flat angles P-C4'-P energy: -81.166 tors. eta vs tors. theta energy: -87.736 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: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -1315.995173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.995173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.888517 (E_RNA) where: Base-Base interactions energy: -800.882 where: short stacking energy: -383.747 Base-Backbone interact. energy: 5.719 local terms energy: -521.725614 where: bonds (distance) C4'-P energy: -129.919 bonds (distance) P-C4' energy: -122.764 flat angles C4'-P-C4' energy: -138.382 flat angles P-C4'-P energy: -85.026 tors. eta vs tors. theta energy: -45.635 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: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -2968.272292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2968.272292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2968.530782 (E_RNA) where: Base-Base interactions energy: -2097.836 where: short stacking energy: -903.888 Base-Backbone interact. energy: -0.320 local terms energy: -870.374952 where: bonds (distance) C4'-P energy: -150.247 bonds (distance) P-C4' energy: -165.019 flat angles C4'-P-C4' energy: -187.528 flat angles P-C4'-P energy: -129.594 tors. eta vs tors. theta energy: -237.987 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: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -2897.306396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2897.306396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2897.703397 (E_RNA) where: Base-Base interactions energy: -2048.597 where: short stacking energy: -849.856 Base-Backbone interact. energy: 3.287 local terms energy: -852.393720 where: bonds (distance) C4'-P energy: -148.303 bonds (distance) P-C4' energy: -163.878 flat angles C4'-P-C4' energy: -184.330 flat angles P-C4'-P energy: -138.092 tors. eta vs tors. theta energy: -217.792 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: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -2753.920156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.920156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.818583 (E_RNA) where: Base-Base interactions energy: -1935.919 where: short stacking energy: -852.000 Base-Backbone interact. energy: -0.962 local terms energy: -817.937614 where: bonds (distance) C4'-P energy: -149.163 bonds (distance) P-C4' energy: -153.648 flat angles C4'-P-C4' energy: -182.760 flat angles P-C4'-P energy: -102.521 tors. eta vs tors. theta energy: -229.845 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: 4, replica: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -2654.829567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.829567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.406858 (E_RNA) where: Base-Base interactions energy: -1826.036 where: short stacking energy: -788.858 Base-Backbone interact. energy: -5.764 local terms energy: -823.607074 where: bonds (distance) C4'-P energy: -141.739 bonds (distance) P-C4' energy: -160.670 flat angles C4'-P-C4' energy: -178.158 flat angles P-C4'-P energy: -120.040 tors. eta vs tors. theta energy: -223.000 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: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -2485.529893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.529893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.014047 (E_RNA) where: Base-Base interactions energy: -1727.724 where: short stacking energy: -763.110 Base-Backbone interact. energy: 1.890 local terms energy: -760.179991 where: bonds (distance) C4'-P energy: -137.070 bonds (distance) P-C4' energy: -145.752 flat angles C4'-P-C4' energy: -163.872 flat angles P-C4'-P energy: -114.979 tors. eta vs tors. theta energy: -198.506 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: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -2547.228864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.228864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.899578 (E_RNA) where: Base-Base interactions energy: -1780.140 where: short stacking energy: -764.752 Base-Backbone interact. energy: -5.503 local terms energy: -762.256519 where: bonds (distance) C4'-P energy: -126.120 bonds (distance) P-C4' energy: -138.714 flat angles C4'-P-C4' energy: -174.161 flat angles P-C4'-P energy: -100.838 tors. eta vs tors. theta energy: -222.423 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: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -2264.666854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.666854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.575804 (E_RNA) where: Base-Base interactions energy: -1541.918 where: short stacking energy: -692.637 Base-Backbone interact. energy: 1.475 local terms energy: -725.132740 where: bonds (distance) C4'-P energy: -157.743 bonds (distance) P-C4' energy: -136.344 flat angles C4'-P-C4' energy: -150.430 flat angles P-C4'-P energy: -105.126 tors. eta vs tors. theta energy: -175.490 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: 298 Temperature: 1.250000 Total energy: -1986.335789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.335789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.959781 (E_RNA) where: Base-Base interactions energy: -1333.897 where: short stacking energy: -595.731 Base-Backbone interact. energy: -1.424 local terms energy: -651.638796 where: bonds (distance) C4'-P energy: -137.682 bonds (distance) P-C4' energy: -139.192 flat angles C4'-P-C4' energy: -150.743 flat angles P-C4'-P energy: -88.227 tors. eta vs tors. theta energy: -135.795 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: 298 Temperature: 1.300000 Total energy: -1488.814179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.814179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.846611 (E_RNA) where: Base-Base interactions energy: -925.726 where: short stacking energy: -437.722 Base-Backbone interact. energy: 2.603 local terms energy: -566.722924 where: bonds (distance) C4'-P energy: -122.889 bonds (distance) P-C4' energy: -149.565 flat angles C4'-P-C4' energy: -153.491 flat angles P-C4'-P energy: -80.178 tors. eta vs tors. theta energy: -60.601 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: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1258.022055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.022055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.078479 (E_RNA) where: Base-Base interactions energy: -773.298 where: short stacking energy: -380.908 Base-Backbone interact. energy: -2.280 local terms energy: -483.500984 where: bonds (distance) C4'-P energy: -114.532 bonds (distance) P-C4' energy: -129.371 flat angles C4'-P-C4' energy: -129.185 flat angles P-C4'-P energy: -65.035 tors. eta vs tors. theta energy: -45.378 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: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -2989.840665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2989.840665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2990.241210 (E_RNA) where: Base-Base interactions energy: -2075.730 where: short stacking energy: -874.486 Base-Backbone interact. energy: -2.755 local terms energy: -911.756405 where: bonds (distance) C4'-P energy: -170.234 bonds (distance) P-C4' energy: -162.796 flat angles C4'-P-C4' energy: -203.103 flat angles P-C4'-P energy: -132.491 tors. eta vs tors. theta energy: -243.132 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: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -2879.725780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2879.725780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2880.058684 (E_RNA) where: Base-Base interactions energy: -2024.860 where: short stacking energy: -843.225 Base-Backbone interact. energy: -2.623 local terms energy: -852.576049 where: bonds (distance) C4'-P energy: -155.150 bonds (distance) P-C4' energy: -175.353 flat angles C4'-P-C4' energy: -181.206 flat angles P-C4'-P energy: -116.213 tors. eta vs tors. theta energy: -224.653 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: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -2767.456642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.456642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.921428 (E_RNA) where: Base-Base interactions energy: -1917.738 where: short stacking energy: -823.989 Base-Backbone interact. energy: -0.513 local terms energy: -849.670138 where: bonds (distance) C4'-P energy: -143.511 bonds (distance) P-C4' energy: -162.307 flat angles C4'-P-C4' energy: -177.322 flat angles P-C4'-P energy: -135.551 tors. eta vs tors. theta energy: -230.979 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: 4, replica: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -2612.091415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.091415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.370468 (E_RNA) where: Base-Base interactions energy: -1826.148 where: short stacking energy: -788.776 Base-Backbone interact. energy: -2.873 local terms energy: -783.349779 where: bonds (distance) C4'-P energy: -131.314 bonds (distance) P-C4' energy: -153.228 flat angles C4'-P-C4' energy: -175.721 flat angles P-C4'-P energy: -115.039 tors. eta vs tors. theta energy: -208.049 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: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -2517.354766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.354766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.040750 (E_RNA) where: Base-Base interactions energy: -1765.948 where: short stacking energy: -777.948 Base-Backbone interact. energy: -1.185 local terms energy: -750.907222 where: bonds (distance) C4'-P energy: -147.554 bonds (distance) P-C4' energy: -128.370 flat angles C4'-P-C4' energy: -156.619 flat angles P-C4'-P energy: -101.132 tors. eta vs tors. theta energy: -217.233 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: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -2524.760177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.760177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.777600 (E_RNA) where: Base-Base interactions energy: -1768.712 where: short stacking energy: -743.437 Base-Backbone interact. energy: -2.034 local terms energy: -755.031322 where: bonds (distance) C4'-P energy: -139.975 bonds (distance) P-C4' energy: -137.591 flat angles C4'-P-C4' energy: -163.963 flat angles P-C4'-P energy: -104.040 tors. eta vs tors. theta energy: -209.463 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: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -2272.418539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.418539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.989465 (E_RNA) where: Base-Base interactions energy: -1559.767 where: short stacking energy: -687.679 Base-Backbone interact. energy: -0.987 local terms energy: -712.235668 where: bonds (distance) C4'-P energy: -132.321 bonds (distance) P-C4' energy: -135.444 flat angles C4'-P-C4' energy: -158.913 flat angles P-C4'-P energy: -98.800 tors. eta vs tors. theta energy: -186.758 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: 299 Temperature: 1.250000 Total energy: -1999.628677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.628677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.291355 (E_RNA) where: Base-Base interactions energy: -1372.311 where: short stacking energy: -608.735 Base-Backbone interact. energy: -2.142 local terms energy: -625.837924 where: bonds (distance) C4'-P energy: -148.255 bonds (distance) P-C4' energy: -130.237 flat angles C4'-P-C4' energy: -154.336 flat angles P-C4'-P energy: -61.693 tors. eta vs tors. theta energy: -131.316 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: 299 Temperature: 1.300000 Total energy: -1483.524372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.524372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.363544 (E_RNA) where: Base-Base interactions energy: -942.537 where: short stacking energy: -466.162 Base-Backbone interact. energy: -0.974 local terms energy: -540.852727 where: bonds (distance) C4'-P energy: -118.653 bonds (distance) P-C4' energy: -132.634 flat angles C4'-P-C4' energy: -118.091 flat angles P-C4'-P energy: -80.599 tors. eta vs tors. theta energy: -90.876 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: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -1353.873435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.873435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.619237 (E_RNA) where: Base-Base interactions energy: -841.101 where: short stacking energy: -372.127 Base-Backbone interact. energy: 2.055 local terms energy: -515.573363 where: bonds (distance) C4'-P energy: -107.576 bonds (distance) P-C4' energy: -145.640 flat angles C4'-P-C4' energy: -123.995 flat angles P-C4'-P energy: -83.664 tors. eta vs tors. theta energy: -54.699 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: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -2963.395429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2963.395429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2963.778330 (E_RNA) where: Base-Base interactions energy: -2084.145 where: short stacking energy: -862.223 Base-Backbone interact. energy: -3.192 local terms energy: -876.441811 where: bonds (distance) C4'-P energy: -167.996 bonds (distance) P-C4' energy: -163.734 flat angles C4'-P-C4' energy: -176.658 flat angles P-C4'-P energy: -132.632 tors. eta vs tors. theta energy: -235.421 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: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -2888.352943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2888.352943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2888.842240 (E_RNA) where: Base-Base interactions energy: -2032.628 where: short stacking energy: -868.640 Base-Backbone interact. energy: -5.125 local terms energy: -851.089598 where: bonds (distance) C4'-P energy: -151.920 bonds (distance) P-C4' energy: -157.995 flat angles C4'-P-C4' energy: -188.808 flat angles P-C4'-P energy: -124.927 tors. eta vs tors. theta energy: -227.439 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: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -2775.326239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.326239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.794814 (E_RNA) where: Base-Base interactions energy: -1939.229 where: short stacking energy: -843.383 Base-Backbone interact. energy: -2.444 local terms energy: -834.121822 where: bonds (distance) C4'-P energy: -158.920 bonds (distance) P-C4' energy: -150.152 flat angles C4'-P-C4' energy: -174.754 flat angles P-C4'-P energy: -121.414 tors. eta vs tors. theta energy: -228.883 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: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -2606.427680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.427680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.703675 (E_RNA) where: Base-Base interactions energy: -1806.790 where: short stacking energy: -765.928 Base-Backbone interact. energy: -0.939 local terms energy: -798.974538 where: bonds (distance) C4'-P energy: -147.511 bonds (distance) P-C4' energy: -156.397 flat angles C4'-P-C4' energy: -183.882 flat angles P-C4'-P energy: -114.259 tors. eta vs tors. theta energy: -196.926 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: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -2562.055377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.055377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.693187 (E_RNA) where: Base-Base interactions energy: -1783.471 where: short stacking energy: -778.815 Base-Backbone interact. energy: -0.326 local terms energy: -778.896231 where: bonds (distance) C4'-P energy: -140.790 bonds (distance) P-C4' energy: -146.216 flat angles C4'-P-C4' energy: -166.960 flat angles P-C4'-P energy: -115.227 tors. eta vs tors. theta energy: -209.703 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: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -2454.229151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.229151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.708347 (E_RNA) where: Base-Base interactions energy: -1721.106 where: short stacking energy: -744.446 Base-Backbone interact. energy: -4.290 local terms energy: -729.312404 where: bonds (distance) C4'-P energy: -135.925 bonds (distance) P-C4' energy: -129.365 flat angles C4'-P-C4' energy: -155.502 flat angles P-C4'-P energy: -103.196 tors. eta vs tors. theta energy: -205.323 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: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -2239.708347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.708347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.468116 (E_RNA) where: Base-Base interactions energy: -1529.953 where: short stacking energy: -686.287 Base-Backbone interact. energy: -1.821 local terms energy: -708.694392 where: bonds (distance) C4'-P energy: -151.322 bonds (distance) P-C4' energy: -133.443 flat angles C4'-P-C4' energy: -136.554 flat angles P-C4'-P energy: -106.938 tors. eta vs tors. theta energy: -180.437 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: 300 Temperature: 1.250000 Total energy: -1978.485913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.485913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.480323 (E_RNA) where: Base-Base interactions energy: -1344.811 where: short stacking energy: -550.500 Base-Backbone interact. energy: -4.392 local terms energy: -630.276930 where: bonds (distance) C4'-P energy: -128.712 bonds (distance) P-C4' energy: -139.701 flat angles C4'-P-C4' energy: -155.159 flat angles P-C4'-P energy: -89.007 tors. eta vs tors. theta energy: -117.698 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: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -1550.973938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.973938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.652621 (E_RNA) where: Base-Base interactions energy: -960.795 where: short stacking energy: -489.170 Base-Backbone interact. energy: 1.998 local terms energy: -593.855624 where: bonds (distance) C4'-P energy: -148.388 bonds (distance) P-C4' energy: -133.471 flat angles C4'-P-C4' energy: -134.936 flat angles P-C4'-P energy: -81.514 tors. eta vs tors. theta energy: -95.546 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: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -1286.766808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.766808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.254178 (E_RNA) where: Base-Base interactions energy: -756.735 where: short stacking energy: -360.517 Base-Backbone interact. energy: 0.638 local terms energy: -531.157887 where: bonds (distance) C4'-P energy: -142.159 bonds (distance) P-C4' energy: -131.897 flat angles C4'-P-C4' energy: -134.540 flat angles P-C4'-P energy: -90.771 tors. eta vs tors. theta energy: -31.791 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: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -2963.250311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2963.250311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2963.511648 (E_RNA) where: Base-Base interactions energy: -2068.652 where: short stacking energy: -852.998 Base-Backbone interact. energy: 0.136 local terms energy: -894.995522 where: bonds (distance) C4'-P energy: -159.593 bonds (distance) P-C4' energy: -177.626 flat angles C4'-P-C4' energy: -185.052 flat angles P-C4'-P energy: -132.437 tors. eta vs tors. theta energy: -240.287 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: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -2875.428031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2875.428031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2875.849620 (E_RNA) where: Base-Base interactions energy: -1998.545 where: short stacking energy: -864.212 Base-Backbone interact. energy: -4.877 local terms energy: -872.427682 where: bonds (distance) C4'-P energy: -163.524 bonds (distance) P-C4' energy: -150.430 flat angles C4'-P-C4' energy: -191.576 flat angles P-C4'-P energy: -126.019 tors. eta vs tors. theta energy: -240.878 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: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -2758.836310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.836310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.203388 (E_RNA) where: Base-Base interactions energy: -1940.964 where: short stacking energy: -801.123 Base-Backbone interact. energy: -4.127 local terms energy: -814.112432 where: bonds (distance) C4'-P energy: -152.121 bonds (distance) P-C4' energy: -149.157 flat angles C4'-P-C4' energy: -183.369 flat angles P-C4'-P energy: -115.006 tors. eta vs tors. theta energy: -214.459 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: 4, replica: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -2605.650002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.650002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.058306 (E_RNA) where: Base-Base interactions energy: -1790.795 where: short stacking energy: -801.284 Base-Backbone interact. energy: 0.234 local terms energy: -815.497004 where: bonds (distance) C4'-P energy: -160.935 bonds (distance) P-C4' energy: -156.743 flat angles C4'-P-C4' energy: -187.633 flat angles P-C4'-P energy: -89.866 tors. eta vs tors. theta energy: -220.319 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: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -2555.759045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.759045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.139338 (E_RNA) where: Base-Base interactions energy: -1751.600 where: short stacking energy: -727.809 Base-Backbone interact. energy: -1.535 local terms energy: -803.004958 where: bonds (distance) C4'-P energy: -136.724 bonds (distance) P-C4' energy: -158.576 flat angles C4'-P-C4' energy: -184.613 flat angles P-C4'-P energy: -113.196 tors. eta vs tors. theta energy: -209.895 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: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -2473.932621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.932621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.612472 (E_RNA) where: Base-Base interactions energy: -1763.017 where: short stacking energy: -738.772 Base-Backbone interact. energy: 1.104 local terms energy: -712.699809 where: bonds (distance) C4'-P energy: -137.659 bonds (distance) P-C4' energy: -121.430 flat angles C4'-P-C4' energy: -159.526 flat angles P-C4'-P energy: -105.338 tors. eta vs tors. theta energy: -188.747 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: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -2239.819862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.819862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.019136 (E_RNA) where: Base-Base interactions energy: -1532.077 where: short stacking energy: -635.211 Base-Backbone interact. energy: -3.968 local terms energy: -704.974257 where: bonds (distance) C4'-P energy: -146.369 bonds (distance) P-C4' energy: -157.129 flat angles C4'-P-C4' energy: -134.985 flat angles P-C4'-P energy: -95.245 tors. eta vs tors. theta energy: -171.246 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: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1886.242317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.242317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.588173 (E_RNA) where: Base-Base interactions energy: -1258.151 where: short stacking energy: -548.648 Base-Backbone interact. energy: -0.376 local terms energy: -628.061559 where: bonds (distance) C4'-P energy: -155.194 bonds (distance) P-C4' energy: -125.256 flat angles C4'-P-C4' energy: -152.219 flat angles P-C4'-P energy: -85.167 tors. eta vs tors. theta energy: -110.226 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: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -1513.697967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.697967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.609381 (E_RNA) where: Base-Base interactions energy: -967.764 where: short stacking energy: -464.053 Base-Backbone interact. energy: -1.952 local terms energy: -544.893285 where: bonds (distance) C4'-P energy: -122.994 bonds (distance) P-C4' energy: -147.741 flat angles C4'-P-C4' energy: -136.273 flat angles P-C4'-P energy: -56.293 tors. eta vs tors. theta energy: -81.592 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: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -1305.493401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.493401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.007494 (E_RNA) where: Base-Base interactions energy: -815.178 where: short stacking energy: -415.106 Base-Backbone interact. energy: -0.724 local terms energy: -490.105543 where: bonds (distance) C4'-P energy: -93.528 bonds (distance) P-C4' energy: -142.870 flat angles C4'-P-C4' energy: -106.647 flat angles P-C4'-P energy: -77.549 tors. eta vs tors. theta energy: -69.512 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: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -2963.992470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2963.992470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2964.491838 (E_RNA) where: Base-Base interactions energy: -2101.699 where: short stacking energy: -862.864 Base-Backbone interact. energy: -4.018 local terms energy: -858.774152 where: bonds (distance) C4'-P energy: -157.249 bonds (distance) P-C4' energy: -167.624 flat angles C4'-P-C4' energy: -177.012 flat angles P-C4'-P energy: -122.342 tors. eta vs tors. theta energy: -234.548 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: 302 Temperature: 0.950000 Total energy: -2870.000612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2870.000612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.537066 (E_RNA) where: Base-Base interactions energy: -1982.246 where: short stacking energy: -860.597 Base-Backbone interact. energy: -1.243 local terms energy: -887.048458 where: bonds (distance) C4'-P energy: -147.865 bonds (distance) P-C4' energy: -174.871 flat angles C4'-P-C4' energy: -190.556 flat angles P-C4'-P energy: -138.715 tors. eta vs tors. theta energy: -235.041 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: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -2824.067647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.067647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2824.615741 (E_RNA) where: Base-Base interactions energy: -1973.061 where: short stacking energy: -844.879 Base-Backbone interact. energy: -0.459 local terms energy: -851.095691 where: bonds (distance) C4'-P energy: -166.724 bonds (distance) P-C4' energy: -155.612 flat angles C4'-P-C4' energy: -175.173 flat angles P-C4'-P energy: -119.416 tors. eta vs tors. theta energy: -234.171 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: 4, replica: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -2648.083995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.083995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2648.221859 (E_RNA) where: Base-Base interactions energy: -1824.662 where: short stacking energy: -794.303 Base-Backbone interact. energy: 4.177 local terms energy: -827.737333 where: bonds (distance) C4'-P energy: -147.109 bonds (distance) P-C4' energy: -172.521 flat angles C4'-P-C4' energy: -171.957 flat angles P-C4'-P energy: -122.448 tors. eta vs tors. theta energy: -213.702 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: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -2491.835814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.835814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.321438 (E_RNA) where: Base-Base interactions energy: -1743.939 where: short stacking energy: -736.510 Base-Backbone interact. energy: 1.783 local terms energy: -750.165054 where: bonds (distance) C4'-P energy: -129.678 bonds (distance) P-C4' energy: -149.839 flat angles C4'-P-C4' energy: -158.236 flat angles P-C4'-P energy: -104.903 tors. eta vs tors. theta energy: -207.509 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: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -2512.398051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.398051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.112273 (E_RNA) where: Base-Base interactions energy: -1753.659 where: short stacking energy: -749.839 Base-Backbone interact. energy: -2.824 local terms energy: -756.628763 where: bonds (distance) C4'-P energy: -152.243 bonds (distance) P-C4' energy: -131.578 flat angles C4'-P-C4' energy: -155.882 flat angles P-C4'-P energy: -106.980 tors. eta vs tors. theta energy: -209.946 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: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -2200.287022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.287022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.949535 (E_RNA) where: Base-Base interactions energy: -1491.897 where: short stacking energy: -650.682 Base-Backbone interact. energy: -0.224 local terms energy: -708.829420 where: bonds (distance) C4'-P energy: -136.875 bonds (distance) P-C4' energy: -137.070 flat angles C4'-P-C4' energy: -162.532 flat angles P-C4'-P energy: -105.369 tors. eta vs tors. theta energy: -166.983 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: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1874.039017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.039017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.590502 (E_RNA) where: Base-Base interactions energy: -1234.962 where: short stacking energy: -553.091 Base-Backbone interact. energy: -3.317 local terms energy: -636.311179 where: bonds (distance) C4'-P energy: -124.765 bonds (distance) P-C4' energy: -148.999 flat angles C4'-P-C4' energy: -163.723 flat angles P-C4'-P energy: -86.817 tors. eta vs tors. theta energy: -112.007 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: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -1589.756341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.756341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.945735 (E_RNA) where: Base-Base interactions energy: -1060.775 where: short stacking energy: -496.294 Base-Backbone interact. energy: -0.846 local terms energy: -529.324570 where: bonds (distance) C4'-P energy: -131.502 bonds (distance) P-C4' energy: -116.887 flat angles C4'-P-C4' energy: -117.326 flat angles P-C4'-P energy: -65.061 tors. eta vs tors. theta energy: -98.549 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: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -1305.497822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.497822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.172947 (E_RNA) where: Base-Base interactions energy: -819.486 where: short stacking energy: -376.806 Base-Backbone interact. energy: 5.989 local terms energy: -492.675664 where: bonds (distance) C4'-P energy: -117.341 bonds (distance) P-C4' energy: -135.292 flat angles C4'-P-C4' energy: -124.884 flat angles P-C4'-P energy: -75.893 tors. eta vs tors. theta energy: -39.265 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: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -2955.361106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2955.361106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2955.997739 (E_RNA) where: Base-Base interactions energy: -2055.847 where: short stacking energy: -849.160 Base-Backbone interact. energy: 0.852 local terms energy: -901.002711 where: bonds (distance) C4'-P energy: -163.539 bonds (distance) P-C4' energy: -177.327 flat angles C4'-P-C4' energy: -195.556 flat angles P-C4'-P energy: -130.203 tors. eta vs tors. theta energy: -234.378 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: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -2859.440566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2859.440566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2859.931010 (E_RNA) where: Base-Base interactions energy: -1983.271 where: short stacking energy: -857.144 Base-Backbone interact. energy: -7.504 local terms energy: -869.155769 where: bonds (distance) C4'-P energy: -157.345 bonds (distance) P-C4' energy: -177.659 flat angles C4'-P-C4' energy: -182.446 flat angles P-C4'-P energy: -128.547 tors. eta vs tors. theta energy: -223.159 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: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -2812.230057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2812.230057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2813.779250 (E_RNA) where: Base-Base interactions energy: -1954.916 where: short stacking energy: -840.402 Base-Backbone interact. energy: -5.790 local terms energy: -853.073693 where: bonds (distance) C4'-P energy: -156.274 bonds (distance) P-C4' energy: -166.963 flat angles C4'-P-C4' energy: -173.890 flat angles P-C4'-P energy: -124.688 tors. eta vs tors. theta energy: -231.259 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: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -2626.410752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.410752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.840232 (E_RNA) where: Base-Base interactions energy: -1820.724 where: short stacking energy: -809.599 Base-Backbone interact. energy: -3.595 local terms energy: -802.522032 where: bonds (distance) C4'-P energy: -134.311 bonds (distance) P-C4' energy: -144.831 flat angles C4'-P-C4' energy: -183.885 flat angles P-C4'-P energy: -112.275 tors. eta vs tors. theta energy: -227.220 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: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -2465.457664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.457664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.940090 (E_RNA) where: Base-Base interactions energy: -1714.274 where: short stacking energy: -726.273 Base-Backbone interact. energy: -2.437 local terms energy: -749.229475 where: bonds (distance) C4'-P energy: -128.933 bonds (distance) P-C4' energy: -164.134 flat angles C4'-P-C4' energy: -167.179 flat angles P-C4'-P energy: -98.836 tors. eta vs tors. theta energy: -190.148 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: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -2447.598450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.598450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.211171 (E_RNA) where: Base-Base interactions energy: -1714.571 where: short stacking energy: -731.292 Base-Backbone interact. energy: -1.749 local terms energy: -731.891416 where: bonds (distance) C4'-P energy: -129.676 bonds (distance) P-C4' energy: -147.723 flat angles C4'-P-C4' energy: -166.160 flat angles P-C4'-P energy: -102.948 tors. eta vs tors. theta energy: -185.384 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: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -2247.427311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.427311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.710347 (E_RNA) where: Base-Base interactions energy: -1548.643 where: short stacking energy: -649.597 Base-Backbone interact. energy: -2.078 local terms energy: -696.989550 where: bonds (distance) C4'-P energy: -123.943 bonds (distance) P-C4' energy: -138.319 flat angles C4'-P-C4' energy: -168.388 flat angles P-C4'-P energy: -94.930 tors. eta vs tors. theta energy: -171.409 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: 303 Temperature: 1.250000 Total energy: -1907.787643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.787643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.206198 (E_RNA) where: Base-Base interactions energy: -1274.052 where: short stacking energy: -537.192 Base-Backbone interact. energy: 0.193 local terms energy: -634.347176 where: bonds (distance) C4'-P energy: -142.057 bonds (distance) P-C4' energy: -144.441 flat angles C4'-P-C4' energy: -156.463 flat angles P-C4'-P energy: -83.236 tors. eta vs tors. theta energy: -108.150 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: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -1611.430298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.430298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.184758 (E_RNA) where: Base-Base interactions energy: -1051.788 where: short stacking energy: -486.373 Base-Backbone interact. energy: 0.765 local terms energy: -561.161790 where: bonds (distance) C4'-P energy: -123.147 bonds (distance) P-C4' energy: -142.489 flat angles C4'-P-C4' energy: -147.715 flat angles P-C4'-P energy: -70.562 tors. eta vs tors. theta energy: -77.249 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: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -1297.196255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.196255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.502557 (E_RNA) where: Base-Base interactions energy: -815.506 where: short stacking energy: -390.241 Base-Backbone interact. energy: 1.230 local terms energy: -484.226931 where: bonds (distance) C4'-P energy: -132.205 bonds (distance) P-C4' energy: -120.534 flat angles C4'-P-C4' energy: -121.033 flat angles P-C4'-P energy: -61.232 tors. eta vs tors. theta energy: -49.224 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: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -2967.310397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2967.310397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2967.793416 (E_RNA) where: Base-Base interactions energy: -2074.689 where: short stacking energy: -842.662 Base-Backbone interact. energy: -4.410 local terms energy: -888.694341 where: bonds (distance) C4'-P energy: -158.159 bonds (distance) P-C4' energy: -182.295 flat angles C4'-P-C4' energy: -186.743 flat angles P-C4'-P energy: -131.657 tors. eta vs tors. theta energy: -229.840 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: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -2858.109363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2858.109363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2858.444250 (E_RNA) where: Base-Base interactions energy: -1978.178 where: short stacking energy: -840.673 Base-Backbone interact. energy: -4.570 local terms energy: -875.696848 where: bonds (distance) C4'-P energy: -166.649 bonds (distance) P-C4' energy: -175.087 flat angles C4'-P-C4' energy: -181.590 flat angles P-C4'-P energy: -126.817 tors. eta vs tors. theta energy: -225.554 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: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -2803.397246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.397246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.900707 (E_RNA) where: Base-Base interactions energy: -1944.085 where: short stacking energy: -828.795 Base-Backbone interact. energy: 1.264 local terms energy: -861.079097 where: bonds (distance) C4'-P energy: -160.320 bonds (distance) P-C4' energy: -170.516 flat angles C4'-P-C4' energy: -187.717 flat angles P-C4'-P energy: -106.043 tors. eta vs tors. theta energy: -236.483 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: 4, replica: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -2653.266640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.266640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.808855 (E_RNA) where: Base-Base interactions energy: -1829.924 where: short stacking energy: -787.603 Base-Backbone interact. energy: 0.214 local terms energy: -824.099223 where: bonds (distance) C4'-P energy: -148.066 bonds (distance) P-C4' energy: -146.513 flat angles C4'-P-C4' energy: -186.815 flat angles P-C4'-P energy: -110.014 tors. eta vs tors. theta energy: -232.692 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: 304 Temperature: 1.100000 Total energy: -2554.040726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.040726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.614963 (E_RNA) where: Base-Base interactions energy: -1776.160 where: short stacking energy: -759.062 Base-Backbone interact. energy: -3.428 local terms energy: -775.026550 where: bonds (distance) C4'-P energy: -148.705 bonds (distance) P-C4' energy: -142.598 flat angles C4'-P-C4' energy: -172.108 flat angles P-C4'-P energy: -114.101 tors. eta vs tors. theta energy: -197.514 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: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -2428.428194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.428194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.704473 (E_RNA) where: Base-Base interactions energy: -1664.735 where: short stacking energy: -709.211 Base-Backbone interact. energy: -0.185 local terms energy: -763.785246 where: bonds (distance) C4'-P energy: -149.017 bonds (distance) P-C4' energy: -149.770 flat angles C4'-P-C4' energy: -163.044 flat angles P-C4'-P energy: -112.298 tors. eta vs tors. theta energy: -189.656 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: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -2190.453029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.453029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.252135 (E_RNA) where: Base-Base interactions energy: -1506.507 where: short stacking energy: -640.393 Base-Backbone interact. energy: -2.749 local terms energy: -681.996865 where: bonds (distance) C4'-P energy: -142.430 bonds (distance) P-C4' energy: -150.015 flat angles C4'-P-C4' energy: -162.425 flat angles P-C4'-P energy: -88.379 tors. eta vs tors. theta energy: -138.749 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: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1817.038461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.038461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.437177 (E_RNA) where: Base-Base interactions energy: -1193.904 where: short stacking energy: -529.187 Base-Backbone interact. energy: 1.582 local terms energy: -625.115530 where: bonds (distance) C4'-P energy: -136.698 bonds (distance) P-C4' energy: -152.693 flat angles C4'-P-C4' energy: -135.610 flat angles P-C4'-P energy: -103.442 tors. eta vs tors. theta energy: -96.672 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: 304 Temperature: 1.300000 Total energy: -1675.012797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.012797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.066595 (E_RNA) where: Base-Base interactions energy: -1109.779 where: short stacking energy: -506.968 Base-Backbone interact. energy: -3.330 local terms energy: -562.957188 where: bonds (distance) C4'-P energy: -114.642 bonds (distance) P-C4' energy: -137.262 flat angles C4'-P-C4' energy: -136.418 flat angles P-C4'-P energy: -82.472 tors. eta vs tors. theta energy: -92.163 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1258.791127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.791127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.021483 (E_RNA) where: Base-Base interactions energy: -766.632 where: short stacking energy: -379.812 Base-Backbone interact. energy: 1.094 local terms energy: -494.483935 where: bonds (distance) C4'-P energy: -112.199 bonds (distance) P-C4' energy: -122.185 flat angles C4'-P-C4' energy: -128.413 flat angles P-C4'-P energy: -82.978 tors. eta vs tors. theta energy: -48.708 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: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -2962.767486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2962.767486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2963.252645 (E_RNA) where: Base-Base interactions energy: -2081.982 where: short stacking energy: -875.398 Base-Backbone interact. energy: -2.668 local terms energy: -878.602343 where: bonds (distance) C4'-P energy: -163.486 bonds (distance) P-C4' energy: -162.702 flat angles C4'-P-C4' energy: -189.505 flat angles P-C4'-P energy: -126.027 tors. eta vs tors. theta energy: -236.882 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: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -2890.391202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2890.391202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2890.931939 (E_RNA) where: Base-Base interactions energy: -2023.103 where: short stacking energy: -863.159 Base-Backbone interact. energy: -3.202 local terms energy: -864.627151 where: bonds (distance) C4'-P energy: -150.944 bonds (distance) P-C4' energy: -170.418 flat angles C4'-P-C4' energy: -180.174 flat angles P-C4'-P energy: -122.928 tors. eta vs tors. theta energy: -240.162 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: 3, replica: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -2806.251671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.251671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.821132 (E_RNA) where: Base-Base interactions energy: -1945.268 where: short stacking energy: -848.628 Base-Backbone interact. energy: -4.663 local terms energy: -856.890109 where: bonds (distance) C4'-P energy: -164.032 bonds (distance) P-C4' energy: -164.026 flat angles C4'-P-C4' energy: -182.560 flat angles P-C4'-P energy: -123.582 tors. eta vs tors. theta energy: -222.690 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: 4, replica: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -2630.760632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.760632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.103409 (E_RNA) where: Base-Base interactions energy: -1835.856 where: short stacking energy: -807.148 Base-Backbone interact. energy: -2.372 local terms energy: -792.875541 where: bonds (distance) C4'-P energy: -145.001 bonds (distance) P-C4' energy: -160.286 flat angles C4'-P-C4' energy: -168.630 flat angles P-C4'-P energy: -90.149 tors. eta vs tors. theta energy: -228.809 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: 305 Temperature: 1.100000 Total energy: -2510.917672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.917672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.677812 (E_RNA) where: Base-Base interactions energy: -1737.645 where: short stacking energy: -765.245 Base-Backbone interact. energy: 0.117 local terms energy: -774.150430 where: bonds (distance) C4'-P energy: -153.611 bonds (distance) P-C4' energy: -131.044 flat angles C4'-P-C4' energy: -166.480 flat angles P-C4'-P energy: -107.634 tors. eta vs tors. theta energy: -215.382 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: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -2360.034440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.034440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.370688 (E_RNA) where: Base-Base interactions energy: -1637.440 where: short stacking energy: -707.620 Base-Backbone interact. energy: -1.207 local terms energy: -721.723481 where: bonds (distance) C4'-P energy: -132.705 bonds (distance) P-C4' energy: -124.840 flat angles C4'-P-C4' energy: -187.440 flat angles P-C4'-P energy: -99.904 tors. eta vs tors. theta energy: -176.833 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: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -2214.453247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.453247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.938958 (E_RNA) where: Base-Base interactions energy: -1522.499 where: short stacking energy: -646.209 Base-Backbone interact. energy: -2.536 local terms energy: -689.903127 where: bonds (distance) C4'-P energy: -124.807 bonds (distance) P-C4' energy: -120.105 flat angles C4'-P-C4' energy: -181.480 flat angles P-C4'-P energy: -98.428 tors. eta vs tors. theta energy: -165.083 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: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1866.695564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.695564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.063579 (E_RNA) where: Base-Base interactions energy: -1218.496 where: short stacking energy: -535.243 Base-Backbone interact. energy: 2.403 local terms energy: -651.970120 where: bonds (distance) C4'-P energy: -146.985 bonds (distance) P-C4' energy: -147.956 flat angles C4'-P-C4' energy: -147.151 flat angles P-C4'-P energy: -91.085 tors. eta vs tors. theta energy: -118.792 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: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1683.317878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.317878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.083745 (E_RNA) where: Base-Base interactions energy: -1111.194 where: short stacking energy: -510.352 Base-Backbone interact. energy: 0.464 local terms energy: -573.353504 where: bonds (distance) C4'-P energy: -116.816 bonds (distance) P-C4' energy: -137.426 flat angles C4'-P-C4' energy: -149.009 flat angles P-C4'-P energy: -70.064 tors. eta vs tors. theta energy: -100.038 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: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1287.728867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.728867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.377362 (E_RNA) where: Base-Base interactions energy: -786.135 where: short stacking energy: -386.001 Base-Backbone interact. energy: -3.915 local terms energy: -498.327898 where: bonds (distance) C4'-P energy: -107.093 bonds (distance) P-C4' energy: -137.110 flat angles C4'-P-C4' energy: -117.001 flat angles P-C4'-P energy: -78.708 tors. eta vs tors. theta energy: -58.417 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: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -2928.822498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2928.822498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2929.332485 (E_RNA) where: Base-Base interactions energy: -2046.978 where: short stacking energy: -856.208 Base-Backbone interact. energy: -3.976 local terms energy: -878.378331 where: bonds (distance) C4'-P energy: -172.600 bonds (distance) P-C4' energy: -167.850 flat angles C4'-P-C4' energy: -184.333 flat angles P-C4'-P energy: -128.135 tors. eta vs tors. theta energy: -225.459 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: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -2935.520482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2935.520482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2936.249236 (E_RNA) where: Base-Base interactions energy: -2050.520 where: short stacking energy: -875.960 Base-Backbone interact. energy: -3.238 local terms energy: -882.491835 where: bonds (distance) C4'-P energy: -172.497 bonds (distance) P-C4' energy: -154.702 flat angles C4'-P-C4' energy: -181.985 flat angles P-C4'-P energy: -132.735 tors. eta vs tors. theta energy: -240.573 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: 3, replica: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -2786.777456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.777456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.265464 (E_RNA) where: Base-Base interactions energy: -1933.489 where: short stacking energy: -824.199 Base-Backbone interact. energy: -4.370 local terms energy: -849.406873 where: bonds (distance) C4'-P energy: -150.656 bonds (distance) P-C4' energy: -168.975 flat angles C4'-P-C4' energy: -188.855 flat angles P-C4'-P energy: -116.324 tors. eta vs tors. theta energy: -224.596 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: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -2644.446881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.446881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.776593 (E_RNA) where: Base-Base interactions energy: -1794.756 where: short stacking energy: -805.530 Base-Backbone interact. energy: 0.242 local terms energy: -850.263432 where: bonds (distance) C4'-P energy: -152.019 bonds (distance) P-C4' energy: -171.615 flat angles C4'-P-C4' energy: -175.954 flat angles P-C4'-P energy: -118.954 tors. eta vs tors. theta energy: -231.721 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: 5, replica: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -2566.310328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.310328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.660673 (E_RNA) where: Base-Base interactions energy: -1789.677 where: short stacking energy: -736.490 Base-Backbone interact. energy: -7.064 local terms energy: -769.919073 where: bonds (distance) C4'-P energy: -142.680 bonds (distance) P-C4' energy: -149.432 flat angles C4'-P-C4' energy: -172.880 flat angles P-C4'-P energy: -108.950 tors. eta vs tors. theta energy: -195.976 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: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -2412.225678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.225678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.881841 (E_RNA) where: Base-Base interactions energy: -1685.066 where: short stacking energy: -721.619 Base-Backbone interact. energy: -2.521 local terms energy: -725.294449 where: bonds (distance) C4'-P energy: -137.696 bonds (distance) P-C4' energy: -153.861 flat angles C4'-P-C4' energy: -154.293 flat angles P-C4'-P energy: -92.035 tors. eta vs tors. theta energy: -187.410 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: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -2190.584460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.584460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.547647 (E_RNA) where: Base-Base interactions energy: -1488.896 where: short stacking energy: -670.804 Base-Backbone interact. energy: -4.003 local terms energy: -698.648484 where: bonds (distance) C4'-P energy: -133.572 bonds (distance) P-C4' energy: -123.636 flat angles C4'-P-C4' energy: -155.552 flat angles P-C4'-P energy: -107.028 tors. eta vs tors. theta energy: -178.861 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: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1897.693750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.693750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.789633 (E_RNA) where: Base-Base interactions energy: -1249.876 where: short stacking energy: -567.276 Base-Backbone interact. energy: 1.383 local terms energy: -649.296187 where: bonds (distance) C4'-P energy: -149.426 bonds (distance) P-C4' energy: -142.991 flat angles C4'-P-C4' energy: -138.494 flat angles P-C4'-P energy: -96.037 tors. eta vs tors. theta energy: -122.348 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: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1623.722182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.722182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.487941 (E_RNA) where: Base-Base interactions energy: -1047.154 where: short stacking energy: -485.976 Base-Backbone interact. energy: 2.651 local terms energy: -579.985166 where: bonds (distance) C4'-P energy: -125.276 bonds (distance) P-C4' energy: -149.997 flat angles C4'-P-C4' energy: -135.512 flat angles P-C4'-P energy: -90.105 tors. eta vs tors. theta energy: -79.095 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: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1285.158492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.158492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.479557 (E_RNA) where: Base-Base interactions energy: -782.325 where: short stacking energy: -380.318 Base-Backbone interact. energy: -1.065 local terms energy: -504.089219 where: bonds (distance) C4'-P energy: -127.530 bonds (distance) P-C4' energy: -138.009 flat angles C4'-P-C4' energy: -135.472 flat angles P-C4'-P energy: -63.410 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -2967.042314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2967.042314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2967.511308 (E_RNA) where: Base-Base interactions energy: -2073.375 where: short stacking energy: -843.616 Base-Backbone interact. energy: -3.422 local terms energy: -890.713814 where: bonds (distance) C4'-P energy: -152.490 bonds (distance) P-C4' energy: -177.256 flat angles C4'-P-C4' energy: -195.069 flat angles P-C4'-P energy: -130.420 tors. eta vs tors. theta energy: -235.479 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: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -2940.285048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2940.285048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2940.602259 (E_RNA) where: Base-Base interactions energy: -2052.311 where: short stacking energy: -889.737 Base-Backbone interact. energy: 0.930 local terms energy: -889.221690 where: bonds (distance) C4'-P energy: -161.666 bonds (distance) P-C4' energy: -167.722 flat angles C4'-P-C4' energy: -177.113 flat angles P-C4'-P energy: -133.924 tors. eta vs tors. theta energy: -248.797 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: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -2793.432103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.432103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.831808 (E_RNA) where: Base-Base interactions energy: -1955.380 where: short stacking energy: -831.555 Base-Backbone interact. energy: -2.803 local terms energy: -835.649317 where: bonds (distance) C4'-P energy: -159.527 bonds (distance) P-C4' energy: -156.246 flat angles C4'-P-C4' energy: -173.714 flat angles P-C4'-P energy: -127.816 tors. eta vs tors. theta energy: -218.347 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: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -2625.228180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.228180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.441380 (E_RNA) where: Base-Base interactions energy: -1803.057 where: short stacking energy: -806.298 Base-Backbone interact. energy: 2.825 local terms energy: -825.210205 where: bonds (distance) C4'-P energy: -144.675 bonds (distance) P-C4' energy: -157.989 flat angles C4'-P-C4' energy: -180.983 flat angles P-C4'-P energy: -109.027 tors. eta vs tors. theta energy: -232.537 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: 307 Temperature: 1.100000 Total energy: -2537.545868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.545868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.329821 (E_RNA) where: Base-Base interactions energy: -1765.200 where: short stacking energy: -763.000 Base-Backbone interact. energy: 0.748 local terms energy: -773.877737 where: bonds (distance) C4'-P energy: -144.051 bonds (distance) P-C4' energy: -132.620 flat angles C4'-P-C4' energy: -168.300 flat angles P-C4'-P energy: -116.813 tors. eta vs tors. theta energy: -212.093 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: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -2444.422238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.422238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.921678 (E_RNA) where: Base-Base interactions energy: -1692.367 where: short stacking energy: -708.200 Base-Backbone interact. energy: -0.115 local terms energy: -752.439582 where: bonds (distance) C4'-P energy: -137.991 bonds (distance) P-C4' energy: -145.214 flat angles C4'-P-C4' energy: -172.345 flat angles P-C4'-P energy: -98.055 tors. eta vs tors. theta energy: -198.835 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: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -2218.837879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.837879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.213099 (E_RNA) where: Base-Base interactions energy: -1511.463 where: short stacking energy: -643.014 Base-Backbone interact. energy: -0.860 local terms energy: -706.889868 where: bonds (distance) C4'-P energy: -137.542 bonds (distance) P-C4' energy: -157.681 flat angles C4'-P-C4' energy: -159.639 flat angles P-C4'-P energy: -90.569 tors. eta vs tors. theta energy: -161.458 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: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1915.651402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.651402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.247707 (E_RNA) where: Base-Base interactions energy: -1233.224 where: short stacking energy: -553.265 Base-Backbone interact. energy: -3.206 local terms energy: -679.817294 where: bonds (distance) C4'-P energy: -151.682 bonds (distance) P-C4' energy: -150.492 flat angles C4'-P-C4' energy: -147.784 flat angles P-C4'-P energy: -116.650 tors. eta vs tors. theta energy: -113.210 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: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1683.958924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.958924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.555059 (E_RNA) where: Base-Base interactions energy: -1104.298 where: short stacking energy: -510.954 Base-Backbone interact. energy: 2.308 local terms energy: -582.564630 where: bonds (distance) C4'-P energy: -135.839 bonds (distance) P-C4' energy: -138.049 flat angles C4'-P-C4' energy: -116.996 flat angles P-C4'-P energy: -98.167 tors. eta vs tors. theta energy: -93.514 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: 10, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -1365.830912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.830912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.106439 (E_RNA) where: Base-Base interactions energy: -851.090 where: short stacking energy: -419.038 Base-Backbone interact. energy: 3.385 local terms energy: -519.400773 where: bonds (distance) C4'-P energy: -132.440 bonds (distance) P-C4' energy: -115.716 flat angles C4'-P-C4' energy: -132.717 flat angles P-C4'-P energy: -80.918 tors. eta vs tors. theta energy: -57.610 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -3006.575052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3006.575052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3007.000162 (E_RNA) where: Base-Base interactions energy: -2101.587 where: short stacking energy: -888.363 Base-Backbone interact. energy: -2.725 local terms energy: -902.687818 where: bonds (distance) C4'-P energy: -169.526 bonds (distance) P-C4' energy: -175.263 flat angles C4'-P-C4' energy: -188.233 flat angles P-C4'-P energy: -126.684 tors. eta vs tors. theta energy: -242.982 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: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -2909.720856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2909.720856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2910.182209 (E_RNA) where: Base-Base interactions energy: -2031.000 where: short stacking energy: -878.241 Base-Backbone interact. energy: -5.314 local terms energy: -873.867710 where: bonds (distance) C4'-P energy: -149.015 bonds (distance) P-C4' energy: -167.728 flat angles C4'-P-C4' energy: -186.588 flat angles P-C4'-P energy: -124.561 tors. eta vs tors. theta energy: -245.975 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: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -2811.401477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2811.401477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2811.715918 (E_RNA) where: Base-Base interactions energy: -1968.238 where: short stacking energy: -843.855 Base-Backbone interact. energy: -2.780 local terms energy: -840.697985 where: bonds (distance) C4'-P energy: -166.964 bonds (distance) P-C4' energy: -140.513 flat angles C4'-P-C4' energy: -174.407 flat angles P-C4'-P energy: -119.484 tors. eta vs tors. theta energy: -239.331 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: 4, replica: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -2606.091007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.091007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.832424 (E_RNA) where: Base-Base interactions energy: -1793.265 where: short stacking energy: -779.737 Base-Backbone interact. energy: -1.495 local terms energy: -812.073286 where: bonds (distance) C4'-P energy: -155.820 bonds (distance) P-C4' energy: -150.179 flat angles C4'-P-C4' energy: -170.473 flat angles P-C4'-P energy: -124.539 tors. eta vs tors. theta energy: -211.062 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: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -2563.348226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.348226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.680248 (E_RNA) where: Base-Base interactions energy: -1787.639 where: short stacking energy: -745.508 Base-Backbone interact. energy: 3.339 local terms energy: -779.379825 where: bonds (distance) C4'-P energy: -146.793 bonds (distance) P-C4' energy: -133.330 flat angles C4'-P-C4' energy: -164.774 flat angles P-C4'-P energy: -116.213 tors. eta vs tors. theta energy: -218.269 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: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -2424.510057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.510057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.330744 (E_RNA) where: Base-Base interactions energy: -1680.130 where: short stacking energy: -722.714 Base-Backbone interact. energy: 0.919 local terms energy: -747.119400 where: bonds (distance) C4'-P energy: -133.860 bonds (distance) P-C4' energy: -153.385 flat angles C4'-P-C4' energy: -143.306 flat angles P-C4'-P energy: -106.806 tors. eta vs tors. theta energy: -209.762 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: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -2145.824046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.824046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.624768 (E_RNA) where: Base-Base interactions energy: -1467.259 where: short stacking energy: -616.991 Base-Backbone interact. energy: -0.733 local terms energy: -678.632305 where: bonds (distance) C4'-P energy: -137.350 bonds (distance) P-C4' energy: -146.634 flat angles C4'-P-C4' energy: -161.773 flat angles P-C4'-P energy: -97.155 tors. eta vs tors. theta energy: -135.720 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: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1885.426116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.426116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.730967 (E_RNA) where: Base-Base interactions energy: -1251.854 where: short stacking energy: -548.276 Base-Backbone interact. energy: -0.838 local terms energy: -633.039202 where: bonds (distance) C4'-P energy: -128.489 bonds (distance) P-C4' energy: -140.413 flat angles C4'-P-C4' energy: -136.135 flat angles P-C4'-P energy: -105.082 tors. eta vs tors. theta energy: -122.919 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: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -1687.077575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.077575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.113958 (E_RNA) where: Base-Base interactions energy: -1102.160 where: short stacking energy: -507.102 Base-Backbone interact. energy: -3.901 local terms energy: -582.053087 where: bonds (distance) C4'-P energy: -121.864 bonds (distance) P-C4' energy: -131.368 flat angles C4'-P-C4' energy: -148.015 flat angles P-C4'-P energy: -92.918 tors. eta vs tors. theta energy: -87.888 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: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -1341.228815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.228815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.971845 (E_RNA) where: Base-Base interactions energy: -821.142 where: short stacking energy: -412.088 Base-Backbone interact. energy: 5.581 local terms energy: -526.410446 where: bonds (distance) C4'-P energy: -121.707 bonds (distance) P-C4' energy: -134.224 flat angles C4'-P-C4' energy: -126.333 flat angles P-C4'-P energy: -96.243 tors. eta vs tors. theta energy: -47.903 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: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -3012.035699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3012.035699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3012.357560 (E_RNA) where: Base-Base interactions energy: -2094.435 where: short stacking energy: -861.381 Base-Backbone interact. energy: -1.973 local terms energy: -915.949153 where: bonds (distance) C4'-P energy: -168.793 bonds (distance) P-C4' energy: -167.031 flat angles C4'-P-C4' energy: -194.309 flat angles P-C4'-P energy: -147.564 tors. eta vs tors. theta energy: -238.252 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: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -2914.174437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2914.174437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.687983 (E_RNA) where: Base-Base interactions energy: -2033.107 where: short stacking energy: -872.716 Base-Backbone interact. energy: -5.169 local terms energy: -876.412002 where: bonds (distance) C4'-P energy: -158.491 bonds (distance) P-C4' energy: -155.322 flat angles C4'-P-C4' energy: -181.535 flat angles P-C4'-P energy: -126.060 tors. eta vs tors. theta energy: -255.004 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: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -2798.494831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.494831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.864188 (E_RNA) where: Base-Base interactions energy: -1955.656 where: short stacking energy: -824.223 Base-Backbone interact. energy: 1.459 local terms energy: -844.666415 where: bonds (distance) C4'-P energy: -152.646 bonds (distance) P-C4' energy: -161.153 flat angles C4'-P-C4' energy: -179.763 flat angles P-C4'-P energy: -133.579 tors. eta vs tors. theta energy: -217.526 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: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -2636.976313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.976313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.372213 (E_RNA) where: Base-Base interactions energy: -1837.512 where: short stacking energy: -800.763 Base-Backbone interact. energy: 1.403 local terms energy: -801.263211 where: bonds (distance) C4'-P energy: -143.862 bonds (distance) P-C4' energy: -143.244 flat angles C4'-P-C4' energy: -181.419 flat angles P-C4'-P energy: -114.571 tors. eta vs tors. theta energy: -218.168 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: 5, replica: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -2546.174146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.174146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.511795 (E_RNA) where: Base-Base interactions energy: -1716.379 where: short stacking energy: -747.400 Base-Backbone interact. energy: -0.080 local terms energy: -830.052684 where: bonds (distance) C4'-P energy: -138.881 bonds (distance) P-C4' energy: -167.416 flat angles C4'-P-C4' energy: -189.872 flat angles P-C4'-P energy: -125.827 tors. eta vs tors. theta energy: -208.057 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: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -2478.668005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.668005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.107534 (E_RNA) where: Base-Base interactions energy: -1741.844 where: short stacking energy: -714.415 Base-Backbone interact. energy: -0.580 local terms energy: -736.682705 where: bonds (distance) C4'-P energy: -139.393 bonds (distance) P-C4' energy: -145.110 flat angles C4'-P-C4' energy: -159.042 flat angles P-C4'-P energy: -102.865 tors. eta vs tors. theta energy: -190.273 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: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -2196.025565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.025565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.914197 (E_RNA) where: Base-Base interactions energy: -1474.281 where: short stacking energy: -652.918 Base-Backbone interact. energy: -1.601 local terms energy: -721.032462 where: bonds (distance) C4'-P energy: -119.455 bonds (distance) P-C4' energy: -146.334 flat angles C4'-P-C4' energy: -163.882 flat angles P-C4'-P energy: -118.303 tors. eta vs tors. theta energy: -173.059 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: 309 Temperature: 1.250000 Total energy: -1913.541877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.541877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.959955 (E_RNA) where: Base-Base interactions energy: -1273.024 where: short stacking energy: -555.323 Base-Backbone interact. energy: -0.935 local terms energy: -640.000885 where: bonds (distance) C4'-P energy: -141.470 bonds (distance) P-C4' energy: -137.923 flat angles C4'-P-C4' energy: -140.365 flat angles P-C4'-P energy: -85.757 tors. eta vs tors. theta energy: -134.486 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: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -1672.967528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.967528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.502758 (E_RNA) where: Base-Base interactions energy: -1116.978 where: short stacking energy: -503.064 Base-Backbone interact. energy: -1.285 local terms energy: -555.239598 where: bonds (distance) C4'-P energy: -110.157 bonds (distance) P-C4' energy: -128.473 flat angles C4'-P-C4' energy: -129.053 flat angles P-C4'-P energy: -101.325 tors. eta vs tors. theta energy: -86.231 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: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -1375.523424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.523424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.737023 (E_RNA) where: Base-Base interactions energy: -862.168 where: short stacking energy: -418.408 Base-Backbone interact. energy: -0.301 local terms energy: -514.268546 where: bonds (distance) C4'-P energy: -140.562 bonds (distance) P-C4' energy: -103.996 flat angles C4'-P-C4' energy: -116.735 flat angles P-C4'-P energy: -88.761 tors. eta vs tors. theta energy: -64.214 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: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -3005.405110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3005.405110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3005.809452 (E_RNA) where: Base-Base interactions energy: -2089.155 where: short stacking energy: -882.672 Base-Backbone interact. energy: -5.120 local terms energy: -911.534454 where: bonds (distance) C4'-P energy: -167.762 bonds (distance) P-C4' energy: -171.015 flat angles C4'-P-C4' energy: -200.172 flat angles P-C4'-P energy: -134.904 tors. eta vs tors. theta energy: -237.681 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: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -2908.839856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2908.839856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.681798 (E_RNA) where: Base-Base interactions energy: -2026.275 where: short stacking energy: -879.589 Base-Backbone interact. energy: 0.341 local terms energy: -883.748066 where: bonds (distance) C4'-P energy: -170.095 bonds (distance) P-C4' energy: -151.419 flat angles C4'-P-C4' energy: -194.696 flat angles P-C4'-P energy: -115.733 tors. eta vs tors. theta energy: -251.806 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: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -2796.479460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.479460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.416195 (E_RNA) where: Base-Base interactions energy: -1965.141 where: short stacking energy: -823.792 Base-Backbone interact. energy: -4.711 local terms energy: -827.563952 where: bonds (distance) C4'-P energy: -159.791 bonds (distance) P-C4' energy: -144.888 flat angles C4'-P-C4' energy: -185.230 flat angles P-C4'-P energy: -126.294 tors. eta vs tors. theta energy: -211.361 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -2602.171694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.171694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.653390 (E_RNA) where: Base-Base interactions energy: -1777.043 where: short stacking energy: -761.072 Base-Backbone interact. energy: -3.269 local terms energy: -822.341607 where: bonds (distance) C4'-P energy: -145.023 bonds (distance) P-C4' energy: -159.165 flat angles C4'-P-C4' energy: -188.819 flat angles P-C4'-P energy: -118.609 tors. eta vs tors. theta energy: -210.725 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: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -2574.308490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.308490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.557939 (E_RNA) where: Base-Base interactions energy: -1764.884 where: short stacking energy: -771.570 Base-Backbone interact. energy: -3.298 local terms energy: -806.376054 where: bonds (distance) C4'-P energy: -159.455 bonds (distance) P-C4' energy: -142.703 flat angles C4'-P-C4' energy: -179.242 flat angles P-C4'-P energy: -114.798 tors. eta vs tors. theta energy: -210.178 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: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -2439.208816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.208816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.863235 (E_RNA) where: Base-Base interactions energy: -1715.593 where: short stacking energy: -720.438 Base-Backbone interact. energy: -0.291 local terms energy: -723.979809 where: bonds (distance) C4'-P energy: -122.799 bonds (distance) P-C4' energy: -146.450 flat angles C4'-P-C4' energy: -168.724 flat angles P-C4'-P energy: -108.900 tors. eta vs tors. theta energy: -177.108 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: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -2197.514567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.514567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.400242 (E_RNA) where: Base-Base interactions energy: -1498.739 where: short stacking energy: -666.284 Base-Backbone interact. energy: -1.764 local terms energy: -697.896828 where: bonds (distance) C4'-P energy: -149.376 bonds (distance) P-C4' energy: -136.867 flat angles C4'-P-C4' energy: -154.862 flat angles P-C4'-P energy: -102.742 tors. eta vs tors. theta energy: -154.050 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: 310 Temperature: 1.250000 Total energy: -1876.286328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.286328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.226313 (E_RNA) where: Base-Base interactions energy: -1260.269 where: short stacking energy: -556.068 Base-Backbone interact. energy: -1.075 local terms energy: -615.882608 where: bonds (distance) C4'-P energy: -126.563 bonds (distance) P-C4' energy: -139.857 flat angles C4'-P-C4' energy: -136.501 flat angles P-C4'-P energy: -92.049 tors. eta vs tors. theta energy: -120.913 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: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1636.862470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.862470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.474285 (E_RNA) where: Base-Base interactions energy: -1067.191 where: short stacking energy: -483.798 Base-Backbone interact. energy: 1.708 local terms energy: -571.990818 where: bonds (distance) C4'-P energy: -136.636 bonds (distance) P-C4' energy: -131.098 flat angles C4'-P-C4' energy: -134.223 flat angles P-C4'-P energy: -81.949 tors. eta vs tors. theta energy: -88.085 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: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1374.159773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.159773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.838239 (E_RNA) where: Base-Base interactions energy: -853.433 where: short stacking energy: -412.676 Base-Backbone interact. energy: 1.937 local terms energy: -523.342280 where: bonds (distance) C4'-P energy: -135.805 bonds (distance) P-C4' energy: -111.896 flat angles C4'-P-C4' energy: -129.220 flat angles P-C4'-P energy: -97.045 tors. eta vs tors. theta energy: -49.377 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: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -2987.468447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2987.468447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2987.906418 (E_RNA) where: Base-Base interactions energy: -2097.694 where: short stacking energy: -861.555 Base-Backbone interact. energy: 1.045 local terms energy: -891.257641 where: bonds (distance) C4'-P energy: -173.865 bonds (distance) P-C4' energy: -173.819 flat angles C4'-P-C4' energy: -178.420 flat angles P-C4'-P energy: -128.327 tors. eta vs tors. theta energy: -236.827 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: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -2898.029702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2898.029702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2898.509544 (E_RNA) where: Base-Base interactions energy: -2030.510 where: short stacking energy: -863.822 Base-Backbone interact. energy: -2.704 local terms energy: -865.295115 where: bonds (distance) C4'-P energy: -158.086 bonds (distance) P-C4' energy: -151.277 flat angles C4'-P-C4' energy: -180.195 flat angles P-C4'-P energy: -125.714 tors. eta vs tors. theta energy: -250.023 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: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -2827.882356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2827.882356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2828.170226 (E_RNA) where: Base-Base interactions energy: -1980.455 where: short stacking energy: -844.436 Base-Backbone interact. energy: -3.866 local terms energy: -843.849280 where: bonds (distance) C4'-P energy: -157.307 bonds (distance) P-C4' energy: -154.180 flat angles C4'-P-C4' energy: -190.249 flat angles P-C4'-P energy: -118.204 tors. eta vs tors. theta energy: -223.910 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: 4, replica: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -2634.143467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.143467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.799515 (E_RNA) where: Base-Base interactions energy: -1796.543 where: short stacking energy: -782.306 Base-Backbone interact. energy: -3.166 local terms energy: -835.090807 where: bonds (distance) C4'-P energy: -150.616 bonds (distance) P-C4' energy: -162.455 flat angles C4'-P-C4' energy: -186.256 flat angles P-C4'-P energy: -110.005 tors. eta vs tors. theta energy: -225.759 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: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -2550.516479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.516479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.137633 (E_RNA) where: Base-Base interactions energy: -1767.791 where: short stacking energy: -759.665 Base-Backbone interact. energy: -1.494 local terms energy: -781.852199 where: bonds (distance) C4'-P energy: -144.455 bonds (distance) P-C4' energy: -155.229 flat angles C4'-P-C4' energy: -158.413 flat angles P-C4'-P energy: -108.985 tors. eta vs tors. theta energy: -214.770 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: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -2444.824813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.824813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.008434 (E_RNA) where: Base-Base interactions energy: -1679.082 where: short stacking energy: -693.598 Base-Backbone interact. energy: 7.114 local terms energy: -773.040038 where: bonds (distance) C4'-P energy: -142.040 bonds (distance) P-C4' energy: -162.946 flat angles C4'-P-C4' energy: -164.905 flat angles P-C4'-P energy: -113.594 tors. eta vs tors. theta energy: -189.555 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: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -2239.960968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.960968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.417943 (E_RNA) where: Base-Base interactions energy: -1539.084 where: short stacking energy: -675.364 Base-Backbone interact. energy: -3.202 local terms energy: -698.131510 where: bonds (distance) C4'-P energy: -144.435 bonds (distance) P-C4' energy: -128.339 flat angles C4'-P-C4' energy: -158.670 flat angles P-C4'-P energy: -97.521 tors. eta vs tors. theta energy: -169.166 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: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1844.737643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.737643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.479041 (E_RNA) where: Base-Base interactions energy: -1232.222 where: short stacking energy: -562.620 Base-Backbone interact. energy: 8.784 local terms energy: -622.041475 where: bonds (distance) C4'-P energy: -126.789 bonds (distance) P-C4' energy: -128.049 flat angles C4'-P-C4' energy: -145.028 flat angles P-C4'-P energy: -104.354 tors. eta vs tors. theta energy: -117.821 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: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1643.792499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.792499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.787721 (E_RNA) where: Base-Base interactions energy: -1082.050 where: short stacking energy: -493.418 Base-Backbone interact. energy: -1.548 local terms energy: -561.190081 where: bonds (distance) C4'-P energy: -140.880 bonds (distance) P-C4' energy: -128.965 flat angles C4'-P-C4' energy: -141.161 flat angles P-C4'-P energy: -69.606 tors. eta vs tors. theta energy: -80.578 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: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1300.165248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.165248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.605029 (E_RNA) where: Base-Base interactions energy: -780.740 where: short stacking energy: -355.155 Base-Backbone interact. energy: -2.492 local terms energy: -517.373490 where: bonds (distance) C4'-P energy: -129.165 bonds (distance) P-C4' energy: -132.858 flat angles C4'-P-C4' energy: -124.808 flat angles P-C4'-P energy: -90.495 tors. eta vs tors. theta energy: -40.047 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: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -2968.679124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2968.679124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2968.894926 (E_RNA) where: Base-Base interactions energy: -2071.576 where: short stacking energy: -855.183 Base-Backbone interact. energy: -1.233 local terms energy: -896.086504 where: bonds (distance) C4'-P energy: -156.679 bonds (distance) P-C4' energy: -182.826 flat angles C4'-P-C4' energy: -193.437 flat angles P-C4'-P energy: -135.856 tors. eta vs tors. theta energy: -227.288 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: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -2921.202330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2921.202330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2921.714376 (E_RNA) where: Base-Base interactions energy: -2031.946 where: short stacking energy: -873.963 Base-Backbone interact. energy: -5.344 local terms energy: -884.423834 where: bonds (distance) C4'-P energy: -167.255 bonds (distance) P-C4' energy: -164.465 flat angles C4'-P-C4' energy: -184.703 flat angles P-C4'-P energy: -126.181 tors. eta vs tors. theta energy: -241.820 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: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -2791.175152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.175152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.500115 (E_RNA) where: Base-Base interactions energy: -1945.011 where: short stacking energy: -824.130 Base-Backbone interact. energy: -2.889 local terms energy: -843.600082 where: bonds (distance) C4'-P energy: -147.063 bonds (distance) P-C4' energy: -159.385 flat angles C4'-P-C4' energy: -187.756 flat angles P-C4'-P energy: -130.372 tors. eta vs tors. theta energy: -219.024 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: 312 Temperature: 1.050000 Total energy: -2639.211467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.211467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.899247 (E_RNA) where: Base-Base interactions energy: -1786.431 where: short stacking energy: -769.066 Base-Backbone interact. energy: 1.499 local terms energy: -854.967850 where: bonds (distance) C4'-P energy: -147.013 bonds (distance) P-C4' energy: -176.658 flat angles C4'-P-C4' energy: -183.594 flat angles P-C4'-P energy: -127.195 tors. eta vs tors. theta energy: -220.507 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: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -2535.629655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.629655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.461759 (E_RNA) where: Base-Base interactions energy: -1771.440 where: short stacking energy: -780.648 Base-Backbone interact. energy: -0.835 local terms energy: -764.186745 where: bonds (distance) C4'-P energy: -127.646 bonds (distance) P-C4' energy: -154.943 flat angles C4'-P-C4' energy: -159.422 flat angles P-C4'-P energy: -99.535 tors. eta vs tors. theta energy: -222.641 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: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -2478.602036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.602036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.918492 (E_RNA) where: Base-Base interactions energy: -1763.578 where: short stacking energy: -751.298 Base-Backbone interact. energy: -1.702 local terms energy: -713.638629 where: bonds (distance) C4'-P energy: -121.710 bonds (distance) P-C4' energy: -134.839 flat angles C4'-P-C4' energy: -179.755 flat angles P-C4'-P energy: -94.014 tors. eta vs tors. theta energy: -183.321 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -2230.605787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.605787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.074575 (E_RNA) where: Base-Base interactions energy: -1543.558 where: short stacking energy: -648.249 Base-Backbone interact. energy: -0.283 local terms energy: -687.233303 where: bonds (distance) C4'-P energy: -127.855 bonds (distance) P-C4' energy: -125.371 flat angles C4'-P-C4' energy: -152.584 flat angles P-C4'-P energy: -113.117 tors. eta vs tors. theta energy: -168.306 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: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1903.390848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.390848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.595513 (E_RNA) where: Base-Base interactions energy: -1279.001 where: short stacking energy: -559.946 Base-Backbone interact. energy: -3.963 local terms energy: -621.631222 where: bonds (distance) C4'-P energy: -131.072 bonds (distance) P-C4' energy: -132.655 flat angles C4'-P-C4' energy: -145.647 flat angles P-C4'-P energy: -84.203 tors. eta vs tors. theta energy: -128.054 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: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1639.430377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.430377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.027303 (E_RNA) where: Base-Base interactions energy: -1088.365 where: short stacking energy: -465.765 Base-Backbone interact. energy: -4.024 local terms energy: -547.637689 where: bonds (distance) C4'-P energy: -130.403 bonds (distance) P-C4' energy: -126.775 flat angles C4'-P-C4' energy: -138.805 flat angles P-C4'-P energy: -58.597 tors. eta vs tors. theta energy: -93.058 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: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -1290.065705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.065705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.734530 (E_RNA) where: Base-Base interactions energy: -787.290 where: short stacking energy: -366.787 Base-Backbone interact. energy: 4.419 local terms energy: -507.863529 where: bonds (distance) C4'-P energy: -129.609 bonds (distance) P-C4' energy: -140.634 flat angles C4'-P-C4' energy: -126.791 flat angles P-C4'-P energy: -80.724 tors. eta vs tors. theta energy: -30.105 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: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -3024.215986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3024.215986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3024.774170 (E_RNA) where: Base-Base interactions energy: -2133.303 where: short stacking energy: -886.871 Base-Backbone interact. energy: -5.359 local terms energy: -886.112382 where: bonds (distance) C4'-P energy: -146.368 bonds (distance) P-C4' energy: -174.077 flat angles C4'-P-C4' energy: -193.791 flat angles P-C4'-P energy: -136.427 tors. eta vs tors. theta energy: -235.449 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: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -2894.813289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2894.813289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2895.446971 (E_RNA) where: Base-Base interactions energy: -2009.181 where: short stacking energy: -862.694 Base-Backbone interact. energy: -2.600 local terms energy: -883.665423 where: bonds (distance) C4'-P energy: -166.978 bonds (distance) P-C4' energy: -167.928 flat angles C4'-P-C4' energy: -177.698 flat angles P-C4'-P energy: -122.458 tors. eta vs tors. theta energy: -248.603 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: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -2767.979747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.979747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.235226 (E_RNA) where: Base-Base interactions energy: -1943.613 where: short stacking energy: -824.673 Base-Backbone interact. energy: 2.791 local terms energy: -827.412997 where: bonds (distance) C4'-P energy: -136.694 bonds (distance) P-C4' energy: -167.460 flat angles C4'-P-C4' energy: -169.023 flat angles P-C4'-P energy: -131.315 tors. eta vs tors. theta energy: -222.922 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: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -2585.842221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.842221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.065134 (E_RNA) where: Base-Base interactions energy: -1794.241 where: short stacking energy: -778.775 Base-Backbone interact. energy: -4.199 local terms energy: -787.625009 where: bonds (distance) C4'-P energy: -147.576 bonds (distance) P-C4' energy: -125.991 flat angles C4'-P-C4' energy: -172.242 flat angles P-C4'-P energy: -111.755 tors. eta vs tors. theta energy: -230.060 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: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -2556.536654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.536654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.139082 (E_RNA) where: Base-Base interactions energy: -1750.608 where: short stacking energy: -780.783 Base-Backbone interact. energy: 6.157 local terms energy: -812.687584 where: bonds (distance) C4'-P energy: -151.892 bonds (distance) P-C4' energy: -167.548 flat angles C4'-P-C4' energy: -159.001 flat angles P-C4'-P energy: -125.936 tors. eta vs tors. theta energy: -208.310 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: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -2441.770917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.770917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.135979 (E_RNA) where: Base-Base interactions energy: -1708.857 where: short stacking energy: -704.121 Base-Backbone interact. energy: 1.351 local terms energy: -734.630734 where: bonds (distance) C4'-P energy: -156.011 bonds (distance) P-C4' energy: -144.188 flat angles C4'-P-C4' energy: -162.661 flat angles P-C4'-P energy: -80.621 tors. eta vs tors. theta energy: -191.150 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: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -2299.646114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.646114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.488034 (E_RNA) where: Base-Base interactions energy: -1605.741 where: short stacking energy: -705.518 Base-Backbone interact. energy: -3.476 local terms energy: -691.271177 where: bonds (distance) C4'-P energy: -127.992 bonds (distance) P-C4' energy: -131.357 flat angles C4'-P-C4' energy: -154.152 flat angles P-C4'-P energy: -87.886 tors. eta vs tors. theta energy: -189.884 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: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1936.337540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.337540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.392283 (E_RNA) where: Base-Base interactions energy: -1294.649 where: short stacking energy: -573.619 Base-Backbone interact. energy: 2.277 local terms energy: -645.020327 where: bonds (distance) C4'-P energy: -123.961 bonds (distance) P-C4' energy: -161.470 flat angles C4'-P-C4' energy: -149.933 flat angles P-C4'-P energy: -83.089 tors. eta vs tors. theta energy: -126.568 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: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -1630.814406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.814406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.204567 (E_RNA) where: Base-Base interactions energy: -1040.575 where: short stacking energy: -463.351 Base-Backbone interact. energy: 0.113 local terms energy: -590.742272 where: bonds (distance) C4'-P energy: -158.111 bonds (distance) P-C4' energy: -113.202 flat angles C4'-P-C4' energy: -136.281 flat angles P-C4'-P energy: -86.461 tors. eta vs tors. theta energy: -96.687 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: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1278.096639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.096639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.809310 (E_RNA) where: Base-Base interactions energy: -756.086 where: short stacking energy: -375.074 Base-Backbone interact. energy: -0.781 local terms energy: -521.942026 where: bonds (distance) C4'-P energy: -132.103 bonds (distance) P-C4' energy: -132.531 flat angles C4'-P-C4' energy: -131.179 flat angles P-C4'-P energy: -71.431 tors. eta vs tors. theta energy: -54.698 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: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -3000.550300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3000.550300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3001.020303 (E_RNA) where: Base-Base interactions energy: -2121.286 where: short stacking energy: -856.898 Base-Backbone interact. energy: -2.966 local terms energy: -876.768595 where: bonds (distance) C4'-P energy: -162.193 bonds (distance) P-C4' energy: -159.978 flat angles C4'-P-C4' energy: -194.258 flat angles P-C4'-P energy: -129.359 tors. eta vs tors. theta energy: -230.980 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: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -2926.921462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2926.921462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2928.392985 (E_RNA) where: Base-Base interactions energy: -2041.777 where: short stacking energy: -869.466 Base-Backbone interact. energy: -3.405 local terms energy: -883.211010 where: bonds (distance) C4'-P energy: -170.221 bonds (distance) P-C4' energy: -156.961 flat angles C4'-P-C4' energy: -194.893 flat angles P-C4'-P energy: -121.368 tors. eta vs tors. theta energy: -239.768 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: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -2767.782014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.782014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.567706 (E_RNA) where: Base-Base interactions energy: -1922.717 where: short stacking energy: -831.130 Base-Backbone interact. energy: -1.644 local terms energy: -844.205932 where: bonds (distance) C4'-P energy: -158.198 bonds (distance) P-C4' energy: -158.241 flat angles C4'-P-C4' energy: -163.262 flat angles P-C4'-P energy: -127.798 tors. eta vs tors. theta energy: -236.706 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: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -2682.995195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.995195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.652172 (E_RNA) where: Base-Base interactions energy: -1857.927 where: short stacking energy: -814.478 Base-Backbone interact. energy: -6.241 local terms energy: -819.485027 where: bonds (distance) C4'-P energy: -140.760 bonds (distance) P-C4' energy: -154.882 flat angles C4'-P-C4' energy: -187.015 flat angles P-C4'-P energy: -111.157 tors. eta vs tors. theta energy: -225.671 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: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -2524.463479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.463479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.816034 (E_RNA) where: Base-Base interactions energy: -1769.416 where: short stacking energy: -757.290 Base-Backbone interact. energy: 0.367 local terms energy: -755.766941 where: bonds (distance) C4'-P energy: -129.302 bonds (distance) P-C4' energy: -150.927 flat angles C4'-P-C4' energy: -156.449 flat angles P-C4'-P energy: -110.905 tors. eta vs tors. theta energy: -208.184 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: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -2496.531261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.531261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.408742 (E_RNA) where: Base-Base interactions energy: -1774.838 where: short stacking energy: -762.884 Base-Backbone interact. energy: -2.907 local terms energy: -719.663469 where: bonds (distance) C4'-P energy: -125.430 bonds (distance) P-C4' energy: -119.642 flat angles C4'-P-C4' energy: -172.148 flat angles P-C4'-P energy: -100.346 tors. eta vs tors. theta energy: -202.097 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: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -2300.074537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.074537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.196469 (E_RNA) where: Base-Base interactions energy: -1622.406 where: short stacking energy: -706.552 Base-Backbone interact. energy: -0.764 local terms energy: -678.026904 where: bonds (distance) C4'-P energy: -107.558 bonds (distance) P-C4' energy: -132.505 flat angles C4'-P-C4' energy: -150.082 flat angles P-C4'-P energy: -91.205 tors. eta vs tors. theta energy: -196.677 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: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1978.480716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.480716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.121221 (E_RNA) where: Base-Base interactions energy: -1315.923 where: short stacking energy: -597.284 Base-Backbone interact. energy: 1.005 local terms energy: -664.203732 where: bonds (distance) C4'-P energy: -121.484 bonds (distance) P-C4' energy: -149.499 flat angles C4'-P-C4' energy: -144.513 flat angles P-C4'-P energy: -116.445 tors. eta vs tors. theta energy: -132.262 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: 9, replica: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1620.280975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.280975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.913583 (E_RNA) where: Base-Base interactions energy: -1073.104 where: short stacking energy: -483.120 Base-Backbone interact. energy: -0.036 local terms energy: -547.774480 where: bonds (distance) C4'-P energy: -121.715 bonds (distance) P-C4' energy: -140.542 flat angles C4'-P-C4' energy: -126.749 flat angles P-C4'-P energy: -73.145 tors. eta vs tors. theta energy: -85.624 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: 10, replica: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1396.567212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.567212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.817565 (E_RNA) where: Base-Base interactions energy: -915.785 where: short stacking energy: -454.971 Base-Backbone interact. energy: 6.414 local terms energy: -488.446431 where: bonds (distance) C4'-P energy: -110.833 bonds (distance) P-C4' energy: -144.117 flat angles C4'-P-C4' energy: -94.893 flat angles P-C4'-P energy: -72.244 tors. eta vs tors. theta energy: -66.360 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: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -2979.935444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2979.935444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2980.504813 (E_RNA) where: Base-Base interactions energy: -2117.165 where: short stacking energy: -876.801 Base-Backbone interact. energy: 1.669 local terms energy: -865.008725 where: bonds (distance) C4'-P energy: -163.391 bonds (distance) P-C4' energy: -173.083 flat angles C4'-P-C4' energy: -181.451 flat angles P-C4'-P energy: -119.979 tors. eta vs tors. theta energy: -227.104 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: 2, replica: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -2904.698624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2904.698624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2905.045533 (E_RNA) where: Base-Base interactions energy: -2025.646 where: short stacking energy: -858.158 Base-Backbone interact. energy: -4.951 local terms energy: -874.448712 where: bonds (distance) C4'-P energy: -155.421 bonds (distance) P-C4' energy: -178.060 flat angles C4'-P-C4' energy: -177.981 flat angles P-C4'-P energy: -121.530 tors. eta vs tors. theta energy: -241.457 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: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -2772.360254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.360254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.181700 (E_RNA) where: Base-Base interactions energy: -1952.395 where: short stacking energy: -839.312 Base-Backbone interact. energy: -1.710 local terms energy: -819.076285 where: bonds (distance) C4'-P energy: -141.674 bonds (distance) P-C4' energy: -154.773 flat angles C4'-P-C4' energy: -175.132 flat angles P-C4'-P energy: -126.895 tors. eta vs tors. theta energy: -220.603 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: 4, replica: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -2714.475880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.475880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.788833 (E_RNA) where: Base-Base interactions energy: -1901.607 where: short stacking energy: -800.912 Base-Backbone interact. energy: 3.586 local terms energy: -816.767548 where: bonds (distance) C4'-P energy: -137.674 bonds (distance) P-C4' energy: -156.085 flat angles C4'-P-C4' energy: -175.957 flat angles P-C4'-P energy: -102.854 tors. eta vs tors. theta energy: -244.197 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: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -2530.912299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.912299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.732491 (E_RNA) where: Base-Base interactions energy: -1745.097 where: short stacking energy: -768.840 Base-Backbone interact. energy: -1.443 local terms energy: -785.192058 where: bonds (distance) C4'-P energy: -149.158 bonds (distance) P-C4' energy: -145.905 flat angles C4'-P-C4' energy: -168.102 flat angles P-C4'-P energy: -120.189 tors. eta vs tors. theta energy: -201.837 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: 6, replica: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -2504.206261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.206261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.671323 (E_RNA) where: Base-Base interactions energy: -1756.764 where: short stacking energy: -762.074 Base-Backbone interact. energy: 3.665 local terms energy: -751.572929 where: bonds (distance) C4'-P energy: -122.773 bonds (distance) P-C4' energy: -145.489 flat angles C4'-P-C4' energy: -172.373 flat angles P-C4'-P energy: -110.810 tors. eta vs tors. theta energy: -200.128 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: 7, replica: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -2241.065922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.065922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.706023 (E_RNA) where: Base-Base interactions energy: -1555.824 where: short stacking energy: -667.406 Base-Backbone interact. energy: -2.284 local terms energy: -684.597667 where: bonds (distance) C4'-P energy: -140.279 bonds (distance) P-C4' energy: -127.482 flat angles C4'-P-C4' energy: -147.881 flat angles P-C4'-P energy: -99.078 tors. eta vs tors. theta energy: -169.877 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1917.799582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.799582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.729856 (E_RNA) where: Base-Base interactions energy: -1273.991 where: short stacking energy: -557.500 Base-Backbone interact. energy: -0.529 local terms energy: -644.209475 where: bonds (distance) C4'-P energy: -125.856 bonds (distance) P-C4' energy: -140.377 flat angles C4'-P-C4' energy: -154.653 flat angles P-C4'-P energy: -92.056 tors. eta vs tors. theta energy: -131.267 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: 9, replica: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -1673.775330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.775330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.889779 (E_RNA) where: Base-Base interactions energy: -1120.019 where: short stacking energy: -510.081 Base-Backbone interact. energy: 5.457 local terms energy: -560.327459 where: bonds (distance) C4'-P energy: -113.592 bonds (distance) P-C4' energy: -124.522 flat angles C4'-P-C4' energy: -137.460 flat angles P-C4'-P energy: -77.799 tors. eta vs tors. theta energy: -106.955 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: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -1385.133219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.133219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.754234 (E_RNA) where: Base-Base interactions energy: -881.013 where: short stacking energy: -425.876 Base-Backbone interact. energy: 1.769 local terms energy: -507.510472 where: bonds (distance) C4'-P energy: -111.979 bonds (distance) P-C4' energy: -144.545 flat angles C4'-P-C4' energy: -137.098 flat angles P-C4'-P energy: -59.828 tors. eta vs tors. theta energy: -54.062 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: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -3003.453936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3003.453936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3003.823569 (E_RNA) where: Base-Base interactions energy: -2116.469 where: short stacking energy: -883.569 Base-Backbone interact. energy: -2.427 local terms energy: -884.927786 where: bonds (distance) C4'-P energy: -167.180 bonds (distance) P-C4' energy: -167.347 flat angles C4'-P-C4' energy: -183.496 flat angles P-C4'-P energy: -123.977 tors. eta vs tors. theta energy: -242.927 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: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -2891.195736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2891.195736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.665763 (E_RNA) where: Base-Base interactions energy: -2037.905 where: short stacking energy: -838.060 Base-Backbone interact. energy: -3.706 local terms energy: -850.054566 where: bonds (distance) C4'-P energy: -136.241 bonds (distance) P-C4' energy: -151.931 flat angles C4'-P-C4' energy: -195.630 flat angles P-C4'-P energy: -123.750 tors. eta vs tors. theta energy: -242.502 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: 316 Temperature: 1.000000 Total energy: -2774.735526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.735526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.148451 (E_RNA) where: Base-Base interactions energy: -1914.502 where: short stacking energy: -821.992 Base-Backbone interact. energy: -4.034 local terms energy: -856.612551 where: bonds (distance) C4'-P energy: -145.151 bonds (distance) P-C4' energy: -155.561 flat angles C4'-P-C4' energy: -181.345 flat angles P-C4'-P energy: -142.665 tors. eta vs tors. theta energy: -231.892 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: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -2729.678263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.678263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.489564 (E_RNA) where: Base-Base interactions energy: -1897.835 where: short stacking energy: -838.763 Base-Backbone interact. energy: 0.127 local terms energy: -832.781472 where: bonds (distance) C4'-P energy: -140.653 bonds (distance) P-C4' energy: -155.723 flat angles C4'-P-C4' energy: -183.569 flat angles P-C4'-P energy: -120.123 tors. eta vs tors. theta energy: -232.714 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: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -2564.156274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.156274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.785499 (E_RNA) where: Base-Base interactions energy: -1769.698 where: short stacking energy: -743.830 Base-Backbone interact. energy: -2.038 local terms energy: -793.050064 where: bonds (distance) C4'-P energy: -144.024 bonds (distance) P-C4' energy: -155.377 flat angles C4'-P-C4' energy: -177.041 flat angles P-C4'-P energy: -108.365 tors. eta vs tors. theta energy: -208.244 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: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -2452.770956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.770956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.677191 (E_RNA) where: Base-Base interactions energy: -1711.980 where: short stacking energy: -705.888 Base-Backbone interact. energy: -2.602 local terms energy: -739.095401 where: bonds (distance) C4'-P energy: -120.659 bonds (distance) P-C4' energy: -139.947 flat angles C4'-P-C4' energy: -170.860 flat angles P-C4'-P energy: -110.494 tors. eta vs tors. theta energy: -197.135 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: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -2207.793919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.793919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.548707 (E_RNA) where: Base-Base interactions energy: -1524.222 where: short stacking energy: -653.933 Base-Backbone interact. energy: -0.137 local terms energy: -685.189944 where: bonds (distance) C4'-P energy: -131.257 bonds (distance) P-C4' energy: -156.063 flat angles C4'-P-C4' energy: -154.452 flat angles P-C4'-P energy: -82.961 tors. eta vs tors. theta energy: -160.458 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: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1877.631214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.631214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.424896 (E_RNA) where: Base-Base interactions energy: -1301.531 where: short stacking energy: -563.226 Base-Backbone interact. energy: 2.181 local terms energy: -580.075279 where: bonds (distance) C4'-P energy: -109.368 bonds (distance) P-C4' energy: -137.960 flat angles C4'-P-C4' energy: -130.786 flat angles P-C4'-P energy: -93.222 tors. eta vs tors. theta energy: -108.739 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: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -1668.405409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.405409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.086582 (E_RNA) where: Base-Base interactions energy: -1069.486 where: short stacking energy: -470.948 Base-Backbone interact. energy: 0.769 local terms energy: -601.369792 where: bonds (distance) C4'-P energy: -145.026 bonds (distance) P-C4' energy: -138.490 flat angles C4'-P-C4' energy: -136.404 flat angles P-C4'-P energy: -96.436 tors. eta vs tors. theta energy: -85.014 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1403.962644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.962644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.762062 (E_RNA) where: Base-Base interactions energy: -889.753 where: short stacking energy: -401.412 Base-Backbone interact. energy: 2.254 local terms energy: -517.262742 where: bonds (distance) C4'-P energy: -116.905 bonds (distance) P-C4' energy: -134.305 flat angles C4'-P-C4' energy: -120.721 flat angles P-C4'-P energy: -83.874 tors. eta vs tors. theta energy: -61.457 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: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -2975.038520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2975.038520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2975.357785 (E_RNA) where: Base-Base interactions energy: -2104.219 where: short stacking energy: -873.919 Base-Backbone interact. energy: 5.133 local terms energy: -876.271769 where: bonds (distance) C4'-P energy: -176.540 bonds (distance) P-C4' energy: -166.802 flat angles C4'-P-C4' energy: -163.819 flat angles P-C4'-P energy: -126.796 tors. eta vs tors. theta energy: -242.315 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: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -2909.853298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2909.853298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2910.792814 (E_RNA) where: Base-Base interactions energy: -2014.805 where: short stacking energy: -860.474 Base-Backbone interact. energy: -2.209 local terms energy: -893.778932 where: bonds (distance) C4'-P energy: -157.648 bonds (distance) P-C4' energy: -157.100 flat angles C4'-P-C4' energy: -194.453 flat angles P-C4'-P energy: -128.251 tors. eta vs tors. theta energy: -256.327 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: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -2795.502591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.502591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.676758 (E_RNA) where: Base-Base interactions energy: -1952.560 where: short stacking energy: -828.504 Base-Backbone interact. energy: -2.139 local terms energy: -840.978341 where: bonds (distance) C4'-P energy: -152.692 bonds (distance) P-C4' energy: -155.204 flat angles C4'-P-C4' energy: -178.800 flat angles P-C4'-P energy: -121.942 tors. eta vs tors. theta energy: -232.341 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: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -2636.977373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.977373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.662416 (E_RNA) where: Base-Base interactions energy: -1822.855 where: short stacking energy: -762.614 Base-Backbone interact. energy: -1.265 local terms energy: -813.541739 where: bonds (distance) C4'-P energy: -140.943 bonds (distance) P-C4' energy: -163.304 flat angles C4'-P-C4' energy: -162.714 flat angles P-C4'-P energy: -121.709 tors. eta vs tors. theta energy: -224.872 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: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -2583.450484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.450484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.901624 (E_RNA) where: Base-Base interactions energy: -1779.890 where: short stacking energy: -785.071 Base-Backbone interact. energy: -1.514 local terms energy: -802.498273 where: bonds (distance) C4'-P energy: -154.101 bonds (distance) P-C4' energy: -152.438 flat angles C4'-P-C4' energy: -169.717 flat angles P-C4'-P energy: -106.707 tors. eta vs tors. theta energy: -219.535 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: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -2443.673686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.673686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.015320 (E_RNA) where: Base-Base interactions energy: -1689.583 where: short stacking energy: -725.878 Base-Backbone interact. energy: -1.296 local terms energy: -753.136432 where: bonds (distance) C4'-P energy: -146.108 bonds (distance) P-C4' energy: -135.671 flat angles C4'-P-C4' energy: -165.809 flat angles P-C4'-P energy: -116.549 tors. eta vs tors. theta energy: -189.000 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: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -2213.742631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.742631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.505480 (E_RNA) where: Base-Base interactions energy: -1502.896 where: short stacking energy: -629.102 Base-Backbone interact. energy: 2.718 local terms energy: -714.327229 where: bonds (distance) C4'-P energy: -158.577 bonds (distance) P-C4' energy: -133.856 flat angles C4'-P-C4' energy: -156.552 flat angles P-C4'-P energy: -95.001 tors. eta vs tors. theta energy: -170.341 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: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -1928.142904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.142904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.512979 (E_RNA) where: Base-Base interactions energy: -1343.766 where: short stacking energy: -577.295 Base-Backbone interact. energy: 12.008 local terms energy: -597.754793 where: bonds (distance) C4'-P energy: -115.341 bonds (distance) P-C4' energy: -129.126 flat angles C4'-P-C4' energy: -144.365 flat angles P-C4'-P energy: -93.256 tors. eta vs tors. theta energy: -115.667 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: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1695.237443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.237443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.332012 (E_RNA) where: Base-Base interactions energy: -1110.920 where: short stacking energy: -497.629 Base-Backbone interact. energy: 5.157 local terms energy: -590.569117 where: bonds (distance) C4'-P energy: -132.784 bonds (distance) P-C4' energy: -149.165 flat angles C4'-P-C4' energy: -127.832 flat angles P-C4'-P energy: -106.957 tors. eta vs tors. theta energy: -73.831 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1328.357942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.357942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.463906 (E_RNA) where: Base-Base interactions energy: -840.445 where: short stacking energy: -392.356 Base-Backbone interact. energy: -3.825 local terms energy: -485.193716 where: bonds (distance) C4'-P energy: -130.744 bonds (distance) P-C4' energy: -130.905 flat angles C4'-P-C4' energy: -111.858 flat angles P-C4'-P energy: -74.448 tors. eta vs tors. theta energy: -37.239 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: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -3000.571492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3000.571492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3001.247824 (E_RNA) where: Base-Base interactions energy: -2101.429 where: short stacking energy: -912.945 Base-Backbone interact. energy: -0.578 local terms energy: -899.240881 where: bonds (distance) C4'-P energy: -170.251 bonds (distance) P-C4' energy: -151.870 flat angles C4'-P-C4' energy: -197.216 flat angles P-C4'-P energy: -114.220 tors. eta vs tors. theta energy: -265.685 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: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -2947.161973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2947.161973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2947.467880 (E_RNA) where: Base-Base interactions energy: -2108.025 where: short stacking energy: -872.886 Base-Backbone interact. energy: -5.547 local terms energy: -833.896214 where: bonds (distance) C4'-P energy: -164.491 bonds (distance) P-C4' energy: -150.981 flat angles C4'-P-C4' energy: -172.081 flat angles P-C4'-P energy: -123.398 tors. eta vs tors. theta energy: -222.946 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: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -2760.284992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.284992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.588756 (E_RNA) where: Base-Base interactions energy: -1923.641 where: short stacking energy: -845.732 Base-Backbone interact. energy: 0.180 local terms energy: -837.127401 where: bonds (distance) C4'-P energy: -166.187 bonds (distance) P-C4' energy: -161.523 flat angles C4'-P-C4' energy: -178.434 flat angles P-C4'-P energy: -111.671 tors. eta vs tors. theta energy: -219.313 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: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -2707.929717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.929717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.588802 (E_RNA) where: Base-Base interactions energy: -1877.014 where: short stacking energy: -833.581 Base-Backbone interact. energy: -1.071 local terms energy: -830.503515 where: bonds (distance) C4'-P energy: -153.761 bonds (distance) P-C4' energy: -150.029 flat angles C4'-P-C4' energy: -173.102 flat angles P-C4'-P energy: -115.193 tors. eta vs tors. theta energy: -238.419 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: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -2579.500074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.500074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.199728 (E_RNA) where: Base-Base interactions energy: -1758.924 where: short stacking energy: -746.214 Base-Backbone interact. energy: -1.944 local terms energy: -819.331610 where: bonds (distance) C4'-P energy: -167.086 bonds (distance) P-C4' energy: -155.483 flat angles C4'-P-C4' energy: -170.898 flat angles P-C4'-P energy: -119.369 tors. eta vs tors. theta energy: -206.496 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: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -2450.125815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.125815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.748341 (E_RNA) where: Base-Base interactions energy: -1684.411 where: short stacking energy: -723.395 Base-Backbone interact. energy: -7.057 local terms energy: -759.280250 where: bonds (distance) C4'-P energy: -135.700 bonds (distance) P-C4' energy: -159.191 flat angles C4'-P-C4' energy: -175.841 flat angles P-C4'-P energy: -108.297 tors. eta vs tors. theta energy: -180.251 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: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -2279.973711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.973711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.406129 (E_RNA) where: Base-Base interactions energy: -1580.909 where: short stacking energy: -678.151 Base-Backbone interact. energy: 1.363 local terms energy: -701.859253 where: bonds (distance) C4'-P energy: -135.106 bonds (distance) P-C4' energy: -134.783 flat angles C4'-P-C4' energy: -153.875 flat angles P-C4'-P energy: -99.881 tors. eta vs tors. theta energy: -178.214 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1934.196421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.196421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.631947 (E_RNA) where: Base-Base interactions energy: -1289.457 where: short stacking energy: -582.719 Base-Backbone interact. energy: -1.241 local terms energy: -643.933966 where: bonds (distance) C4'-P energy: -132.920 bonds (distance) P-C4' energy: -131.355 flat angles C4'-P-C4' energy: -156.217 flat angles P-C4'-P energy: -104.424 tors. eta vs tors. theta energy: -119.019 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: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1654.867917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.867917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.253187 (E_RNA) where: Base-Base interactions energy: -1070.505 where: short stacking energy: -480.893 Base-Backbone interact. energy: 6.844 local terms energy: -592.592283 where: bonds (distance) C4'-P energy: -131.088 bonds (distance) P-C4' energy: -123.177 flat angles C4'-P-C4' energy: -142.596 flat angles P-C4'-P energy: -93.560 tors. eta vs tors. theta energy: -102.172 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: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1313.637683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.637683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.196205 (E_RNA) where: Base-Base interactions energy: -805.588 where: short stacking energy: -366.756 Base-Backbone interact. energy: 2.719 local terms energy: -511.327658 where: bonds (distance) C4'-P energy: -117.806 bonds (distance) P-C4' energy: -155.426 flat angles C4'-P-C4' energy: -123.022 flat angles P-C4'-P energy: -74.939 tors. eta vs tors. theta energy: -40.135 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: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -2985.175625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2985.175625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2986.146720 (E_RNA) where: Base-Base interactions energy: -2073.356 where: short stacking energy: -903.530 Base-Backbone interact. energy: -3.461 local terms energy: -909.329103 where: bonds (distance) C4'-P energy: -180.542 bonds (distance) P-C4' energy: -164.238 flat angles C4'-P-C4' energy: -196.369 flat angles P-C4'-P energy: -125.369 tors. eta vs tors. theta energy: -242.811 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: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -2923.896537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2923.896537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2924.295905 (E_RNA) where: Base-Base interactions energy: -2085.108 where: short stacking energy: -859.233 Base-Backbone interact. energy: -0.615 local terms energy: -838.573228 where: bonds (distance) C4'-P energy: -147.624 bonds (distance) P-C4' energy: -148.854 flat angles C4'-P-C4' energy: -174.251 flat angles P-C4'-P energy: -128.533 tors. eta vs tors. theta energy: -239.311 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: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -2762.988255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.988255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.013803 (E_RNA) where: Base-Base interactions energy: -1895.682 where: short stacking energy: -821.050 Base-Backbone interact. energy: -2.769 local terms energy: -864.562451 where: bonds (distance) C4'-P energy: -160.600 bonds (distance) P-C4' energy: -177.860 flat angles C4'-P-C4' energy: -182.195 flat angles P-C4'-P energy: -120.914 tors. eta vs tors. theta energy: -222.995 Dist. restrs. and SS energy: 0.026 (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: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -2740.329137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.329137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.758075 (E_RNA) where: Base-Base interactions energy: -1898.505 where: short stacking energy: -811.770 Base-Backbone interact. energy: -3.258 local terms energy: -838.994829 where: bonds (distance) C4'-P energy: -148.840 bonds (distance) P-C4' energy: -146.284 flat angles C4'-P-C4' energy: -173.583 flat angles P-C4'-P energy: -130.436 tors. eta vs tors. theta energy: -239.852 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: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -2601.951405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.951405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.401588 (E_RNA) where: Base-Base interactions energy: -1797.915 where: short stacking energy: -785.571 Base-Backbone interact. energy: -0.825 local terms energy: -803.661375 where: bonds (distance) C4'-P energy: -144.989 bonds (distance) P-C4' energy: -154.290 flat angles C4'-P-C4' energy: -165.183 flat angles P-C4'-P energy: -112.147 tors. eta vs tors. theta energy: -227.051 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: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -2470.068460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.068460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.492013 (E_RNA) where: Base-Base interactions energy: -1743.577 where: short stacking energy: -718.929 Base-Backbone interact. energy: -1.489 local terms energy: -725.425800 where: bonds (distance) C4'-P energy: -146.127 bonds (distance) P-C4' energy: -140.526 flat angles C4'-P-C4' energy: -152.407 flat angles P-C4'-P energy: -104.072 tors. eta vs tors. theta energy: -182.294 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: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -2258.415241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.415241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.196868 (E_RNA) where: Base-Base interactions energy: -1534.544 where: short stacking energy: -644.676 Base-Backbone interact. energy: -0.989 local terms energy: -723.663600 where: bonds (distance) C4'-P energy: -130.137 bonds (distance) P-C4' energy: -159.597 flat angles C4'-P-C4' energy: -162.195 flat angles P-C4'-P energy: -102.523 tors. eta vs tors. theta energy: -169.212 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: 319 Temperature: 1.250000 Total energy: -1886.715303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.715303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.311679 (E_RNA) where: Base-Base interactions energy: -1268.400 where: short stacking energy: -556.350 Base-Backbone interact. energy: -0.407 local terms energy: -618.504691 where: bonds (distance) C4'-P energy: -141.169 bonds (distance) P-C4' energy: -114.479 flat angles C4'-P-C4' energy: -145.671 flat angles P-C4'-P energy: -109.770 tors. eta vs tors. theta energy: -107.416 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: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1656.258058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.258058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.922753 (E_RNA) where: Base-Base interactions energy: -1125.676 where: short stacking energy: -478.416 Base-Backbone interact. energy: -3.963 local terms energy: -527.284080 where: bonds (distance) C4'-P energy: -108.587 bonds (distance) P-C4' energy: -136.952 flat angles C4'-P-C4' energy: -115.477 flat angles P-C4'-P energy: -84.271 tors. eta vs tors. theta energy: -81.998 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: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1333.463417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.463417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.876627 (E_RNA) where: Base-Base interactions energy: -826.541 where: short stacking energy: -365.646 Base-Backbone interact. energy: -2.885 local terms energy: -504.450360 where: bonds (distance) C4'-P energy: -141.531 bonds (distance) P-C4' energy: -119.332 flat angles C4'-P-C4' energy: -114.052 flat angles P-C4'-P energy: -87.645 tors. eta vs tors. theta energy: -41.890 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: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -3011.685073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3011.685073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3012.270638 (E_RNA) where: Base-Base interactions energy: -2101.927 where: short stacking energy: -874.587 Base-Backbone interact. energy: -0.867 local terms energy: -909.476586 where: bonds (distance) C4'-P energy: -172.169 bonds (distance) P-C4' energy: -168.756 flat angles C4'-P-C4' energy: -179.744 flat angles P-C4'-P energy: -139.704 tors. eta vs tors. theta energy: -249.104 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: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -2947.286058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2947.286058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2947.719087 (E_RNA) where: Base-Base interactions energy: -2075.199 where: short stacking energy: -875.827 Base-Backbone interact. energy: 2.982 local terms energy: -875.501178 where: bonds (distance) C4'-P energy: -160.378 bonds (distance) P-C4' energy: -161.581 flat angles C4'-P-C4' energy: -188.291 flat angles P-C4'-P energy: -128.761 tors. eta vs tors. theta energy: -236.491 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: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -2827.546405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2827.546405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.758283 (E_RNA) where: Base-Base interactions energy: -1981.783 where: short stacking energy: -865.432 Base-Backbone interact. energy: -5.121 local terms energy: -840.854590 where: bonds (distance) C4'-P energy: -149.241 bonds (distance) P-C4' energy: -146.828 flat angles C4'-P-C4' energy: -185.443 flat angles P-C4'-P energy: -127.768 tors. eta vs tors. theta energy: -231.575 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: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -2705.922435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.922435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.438797 (E_RNA) where: Base-Base interactions energy: -1839.433 where: short stacking energy: -827.271 Base-Backbone interact. energy: -4.984 local terms energy: -862.021781 where: bonds (distance) C4'-P energy: -161.720 bonds (distance) P-C4' energy: -156.787 flat angles C4'-P-C4' energy: -193.181 flat angles P-C4'-P energy: -116.493 tors. eta vs tors. theta energy: -233.840 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: 5, replica: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -2587.614272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.614272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.283831 (E_RNA) where: Base-Base interactions energy: -1782.034 where: short stacking energy: -773.670 Base-Backbone interact. energy: -2.810 local terms energy: -803.439530 where: bonds (distance) C4'-P energy: -162.464 bonds (distance) P-C4' energy: -131.709 flat angles C4'-P-C4' energy: -177.455 flat angles P-C4'-P energy: -115.207 tors. eta vs tors. theta energy: -216.604 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -2480.051829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.051829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.347316 (E_RNA) where: Base-Base interactions energy: -1695.346 where: short stacking energy: -721.999 Base-Backbone interact. energy: -2.666 local terms energy: -782.334736 where: bonds (distance) C4'-P energy: -151.888 bonds (distance) P-C4' energy: -154.314 flat angles C4'-P-C4' energy: -177.183 flat angles P-C4'-P energy: -116.447 tors. eta vs tors. theta energy: -182.503 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: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -2268.585599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.585599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.943643 (E_RNA) where: Base-Base interactions energy: -1540.364 where: short stacking energy: -672.284 Base-Backbone interact. energy: -1.503 local terms energy: -727.076713 where: bonds (distance) C4'-P energy: -128.943 bonds (distance) P-C4' energy: -153.505 flat angles C4'-P-C4' energy: -162.737 flat angles P-C4'-P energy: -102.617 tors. eta vs tors. theta energy: -179.274 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: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1953.231484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.231484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.786927 (E_RNA) where: Base-Base interactions energy: -1307.637 where: short stacking energy: -552.122 Base-Backbone interact. energy: -1.207 local terms energy: -644.943308 where: bonds (distance) C4'-P energy: -122.563 bonds (distance) P-C4' energy: -166.415 flat angles C4'-P-C4' energy: -136.629 flat angles P-C4'-P energy: -87.239 tors. eta vs tors. theta energy: -132.096 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: 320 Temperature: 1.300000 Total energy: -1629.648777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.648777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.368233 (E_RNA) where: Base-Base interactions energy: -1054.340 where: short stacking energy: -469.655 Base-Backbone interact. energy: -1.340 local terms energy: -574.687844 where: bonds (distance) C4'-P energy: -106.447 bonds (distance) P-C4' energy: -133.294 flat angles C4'-P-C4' energy: -149.365 flat angles P-C4'-P energy: -100.979 tors. eta vs tors. theta energy: -84.603 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: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1352.872525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.872525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.431581 (E_RNA) where: Base-Base interactions energy: -827.534 where: short stacking energy: -370.459 Base-Backbone interact. energy: -0.168 local terms energy: -525.729396 where: bonds (distance) C4'-P energy: -139.766 bonds (distance) P-C4' energy: -158.090 flat angles C4'-P-C4' energy: -111.794 flat angles P-C4'-P energy: -79.355 tors. eta vs tors. theta energy: -36.725 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: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -3002.319781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3002.319781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3003.164390 (E_RNA) where: Base-Base interactions energy: -2071.244 where: short stacking energy: -900.188 Base-Backbone interact. energy: -2.477 local terms energy: -929.443238 where: bonds (distance) C4'-P energy: -178.311 bonds (distance) P-C4' energy: -174.408 flat angles C4'-P-C4' energy: -187.426 flat angles P-C4'-P energy: -131.823 tors. eta vs tors. theta energy: -257.475 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: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -2935.883496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2935.883496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2936.479650 (E_RNA) where: Base-Base interactions energy: -2062.286 where: short stacking energy: -833.865 Base-Backbone interact. energy: -2.407 local terms energy: -871.786448 where: bonds (distance) C4'-P energy: -161.668 bonds (distance) P-C4' energy: -174.491 flat angles C4'-P-C4' energy: -180.551 flat angles P-C4'-P energy: -130.872 tors. eta vs tors. theta energy: -224.205 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: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -2791.292121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.292121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.545091 (E_RNA) where: Base-Base interactions energy: -1933.461 where: short stacking energy: -835.117 Base-Backbone interact. energy: -2.577 local terms energy: -855.507648 where: bonds (distance) C4'-P energy: -156.151 bonds (distance) P-C4' energy: -157.981 flat angles C4'-P-C4' energy: -185.547 flat angles P-C4'-P energy: -127.875 tors. eta vs tors. theta energy: -227.953 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -2684.441754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.441754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.938461 (E_RNA) where: Base-Base interactions energy: -1860.895 where: short stacking energy: -807.687 Base-Backbone interact. energy: -1.685 local terms energy: -822.357864 where: bonds (distance) C4'-P energy: -153.187 bonds (distance) P-C4' energy: -165.220 flat angles C4'-P-C4' energy: -171.273 flat angles P-C4'-P energy: -108.274 tors. eta vs tors. theta energy: -224.404 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: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -2584.078971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.078971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.776815 (E_RNA) where: Base-Base interactions energy: -1807.413 where: short stacking energy: -761.080 Base-Backbone interact. energy: 2.013 local terms energy: -779.376178 where: bonds (distance) C4'-P energy: -135.190 bonds (distance) P-C4' energy: -142.140 flat angles C4'-P-C4' energy: -173.723 flat angles P-C4'-P energy: -111.638 tors. eta vs tors. theta energy: -216.685 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: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -2468.050924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.050924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.527372 (E_RNA) where: Base-Base interactions energy: -1703.381 where: short stacking energy: -747.491 Base-Backbone interact. energy: -0.512 local terms energy: -764.634382 where: bonds (distance) C4'-P energy: -144.561 bonds (distance) P-C4' energy: -135.848 flat angles C4'-P-C4' energy: -158.709 flat angles P-C4'-P energy: -127.421 tors. eta vs tors. theta energy: -198.096 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: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -2256.961094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.961094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.051213 (E_RNA) where: Base-Base interactions energy: -1563.639 where: short stacking energy: -685.937 Base-Backbone interact. energy: -2.633 local terms energy: -691.779286 where: bonds (distance) C4'-P energy: -137.737 bonds (distance) P-C4' energy: -145.592 flat angles C4'-P-C4' energy: -130.466 flat angles P-C4'-P energy: -110.064 tors. eta vs tors. theta energy: -167.920 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: 321 Temperature: 1.250000 Total energy: -2010.655878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.655878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.208793 (E_RNA) where: Base-Base interactions energy: -1333.377 where: short stacking energy: -583.366 Base-Backbone interact. energy: -2.494 local terms energy: -675.338199 where: bonds (distance) C4'-P energy: -135.363 bonds (distance) P-C4' energy: -147.424 flat angles C4'-P-C4' energy: -146.573 flat angles P-C4'-P energy: -88.934 tors. eta vs tors. theta energy: -157.044 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: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1704.905310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.905310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.838344 (E_RNA) where: Base-Base interactions energy: -1140.850 where: short stacking energy: -511.349 Base-Backbone interact. energy: 2.362 local terms energy: -567.349880 where: bonds (distance) C4'-P energy: -113.160 bonds (distance) P-C4' energy: -128.933 flat angles C4'-P-C4' energy: -146.715 flat angles P-C4'-P energy: -85.529 tors. eta vs tors. theta energy: -93.012 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: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1366.990270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.990270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.723308 (E_RNA) where: Base-Base interactions energy: -832.110 where: short stacking energy: -372.898 Base-Backbone interact. energy: 2.697 local terms energy: -538.310405 where: bonds (distance) C4'-P energy: -127.800 bonds (distance) P-C4' energy: -129.833 flat angles C4'-P-C4' energy: -136.069 flat angles P-C4'-P energy: -82.021 tors. eta vs tors. theta energy: -62.588 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: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -2978.945377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2978.945377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2984.134704 (E_RNA) where: Base-Base interactions energy: -2060.612 where: short stacking energy: -895.410 Base-Backbone interact. energy: -2.402 local terms energy: -921.119877 where: bonds (distance) C4'-P energy: -158.717 bonds (distance) P-C4' energy: -178.999 flat angles C4'-P-C4' energy: -184.411 flat angles P-C4'-P energy: -147.348 tors. eta vs tors. theta energy: -251.644 Dist. restrs. and SS energy: 5.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -2937.400729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2937.400729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2937.895321 (E_RNA) where: Base-Base interactions energy: -2071.863 where: short stacking energy: -845.407 Base-Backbone interact. energy: -2.034 local terms energy: -863.997905 where: bonds (distance) C4'-P energy: -172.492 bonds (distance) P-C4' energy: -160.200 flat angles C4'-P-C4' energy: -185.075 flat angles P-C4'-P energy: -124.654 tors. eta vs tors. theta energy: -221.577 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: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -2778.429838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.429838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.778244 (E_RNA) where: Base-Base interactions energy: -1932.390 where: short stacking energy: -835.100 Base-Backbone interact. energy: -2.509 local terms energy: -843.879835 where: bonds (distance) C4'-P energy: -164.970 bonds (distance) P-C4' energy: -169.169 flat angles C4'-P-C4' energy: -177.081 flat angles P-C4'-P energy: -111.196 tors. eta vs tors. theta energy: -221.463 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: 322 Temperature: 1.050000 Total energy: -2646.213053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.213053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.732724 (E_RNA) where: Base-Base interactions energy: -1808.290 where: short stacking energy: -770.951 Base-Backbone interact. energy: 0.111 local terms energy: -838.553469 where: bonds (distance) C4'-P energy: -145.821 bonds (distance) P-C4' energy: -164.335 flat angles C4'-P-C4' energy: -186.594 flat angles P-C4'-P energy: -120.691 tors. eta vs tors. theta energy: -221.112 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: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -2486.461191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.461191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.579728 (E_RNA) where: Base-Base interactions energy: -1708.257 where: short stacking energy: -751.166 Base-Backbone interact. energy: -3.775 local terms energy: -775.547763 where: bonds (distance) C4'-P energy: -146.258 bonds (distance) P-C4' energy: -133.019 flat angles C4'-P-C4' energy: -177.724 flat angles P-C4'-P energy: -122.274 tors. eta vs tors. theta energy: -196.272 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: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -2486.110265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.110265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.681096 (E_RNA) where: Base-Base interactions energy: -1706.927 where: short stacking energy: -755.122 Base-Backbone interact. energy: -1.024 local terms energy: -778.730095 where: bonds (distance) C4'-P energy: -142.280 bonds (distance) P-C4' energy: -152.998 flat angles C4'-P-C4' energy: -175.227 flat angles P-C4'-P energy: -93.858 tors. eta vs tors. theta energy: -214.367 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: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -2236.234575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.234575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.608113 (E_RNA) where: Base-Base interactions energy: -1525.823 where: short stacking energy: -680.710 Base-Backbone interact. energy: -2.065 local terms energy: -709.719754 where: bonds (distance) C4'-P energy: -141.820 bonds (distance) P-C4' energy: -127.486 flat angles C4'-P-C4' energy: -172.084 flat angles P-C4'-P energy: -111.121 tors. eta vs tors. theta energy: -157.208 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: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1990.363960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.363960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.696036 (E_RNA) where: Base-Base interactions energy: -1361.866 where: short stacking energy: -606.606 Base-Backbone interact. energy: -0.773 local terms energy: -628.056543 where: bonds (distance) C4'-P energy: -142.580 bonds (distance) P-C4' energy: -127.092 flat angles C4'-P-C4' energy: -138.648 flat angles P-C4'-P energy: -81.139 tors. eta vs tors. theta energy: -138.597 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: 322 Temperature: 1.300000 Total energy: -1677.326163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.326163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.856981 (E_RNA) where: Base-Base interactions energy: -1116.473 where: short stacking energy: -514.379 Base-Backbone interact. energy: -0.690 local terms energy: -560.694343 where: bonds (distance) C4'-P energy: -127.334 bonds (distance) P-C4' energy: -126.730 flat angles C4'-P-C4' energy: -121.023 flat angles P-C4'-P energy: -87.084 tors. eta vs tors. theta energy: -98.523 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: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -1390.299428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.299428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.082221 (E_RNA) where: Base-Base interactions energy: -847.228 where: short stacking energy: -379.372 Base-Backbone interact. energy: 0.789 local terms energy: -544.643108 where: bonds (distance) C4'-P energy: -125.949 bonds (distance) P-C4' energy: -155.807 flat angles C4'-P-C4' energy: -125.553 flat angles P-C4'-P energy: -86.271 tors. eta vs tors. theta energy: -51.063 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: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -2994.744622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2994.744622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2995.603805 (E_RNA) where: Base-Base interactions energy: -2092.815 where: short stacking energy: -906.233 Base-Backbone interact. energy: -4.247 local terms energy: -898.541830 where: bonds (distance) C4'-P energy: -159.307 bonds (distance) P-C4' energy: -162.807 flat angles C4'-P-C4' energy: -189.681 flat angles P-C4'-P energy: -121.418 tors. eta vs tors. theta energy: -265.329 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: 2, replica: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -2906.909665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2906.909665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2907.314808 (E_RNA) where: Base-Base interactions energy: -2015.206 where: short stacking energy: -836.582 Base-Backbone interact. energy: -6.699 local terms energy: -885.409677 where: bonds (distance) C4'-P energy: -165.055 bonds (distance) P-C4' energy: -169.563 flat angles C4'-P-C4' energy: -188.258 flat angles P-C4'-P energy: -133.388 tors. eta vs tors. theta energy: -229.145 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: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -2765.373788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.373788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.860292 (E_RNA) where: Base-Base interactions energy: -1909.091 where: short stacking energy: -840.313 Base-Backbone interact. energy: -3.760 local terms energy: -853.009174 where: bonds (distance) C4'-P energy: -138.507 bonds (distance) P-C4' energy: -157.969 flat angles C4'-P-C4' energy: -191.096 flat angles P-C4'-P energy: -132.582 tors. eta vs tors. theta energy: -232.856 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: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -2616.111224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.111224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.306639 (E_RNA) where: Base-Base interactions energy: -1791.678 where: short stacking energy: -755.960 Base-Backbone interact. energy: -2.609 local terms energy: -822.019861 where: bonds (distance) C4'-P energy: -147.494 bonds (distance) P-C4' energy: -155.484 flat angles C4'-P-C4' energy: -184.530 flat angles P-C4'-P energy: -117.243 tors. eta vs tors. theta energy: -217.269 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: 5, replica: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -2519.819421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.819421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.461702 (E_RNA) where: Base-Base interactions energy: -1730.743 where: short stacking energy: -775.048 Base-Backbone interact. energy: -3.298 local terms energy: -786.421012 where: bonds (distance) C4'-P energy: -147.828 bonds (distance) P-C4' energy: -133.754 flat angles C4'-P-C4' energy: -172.441 flat angles P-C4'-P energy: -118.225 tors. eta vs tors. theta energy: -214.174 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: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -2456.067098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.067098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.390265 (E_RNA) where: Base-Base interactions energy: -1702.154 where: short stacking energy: -730.272 Base-Backbone interact. energy: -2.717 local terms energy: -752.518948 where: bonds (distance) C4'-P energy: -137.814 bonds (distance) P-C4' energy: -142.054 flat angles C4'-P-C4' energy: -155.527 flat angles P-C4'-P energy: -115.668 tors. eta vs tors. theta energy: -201.456 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: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -2288.943930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.943930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.246045 (E_RNA) where: Base-Base interactions energy: -1614.688 where: short stacking energy: -678.407 Base-Backbone interact. energy: 0.666 local terms energy: -675.224076 where: bonds (distance) C4'-P energy: -110.754 bonds (distance) P-C4' energy: -151.159 flat angles C4'-P-C4' energy: -146.797 flat angles P-C4'-P energy: -86.110 tors. eta vs tors. theta energy: -180.405 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: 323 Temperature: 1.250000 Total energy: -1912.257172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.257172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.752363 (E_RNA) where: Base-Base interactions energy: -1287.193 where: short stacking energy: -551.405 Base-Backbone interact. energy: -0.131 local terms energy: -625.428706 where: bonds (distance) C4'-P energy: -121.740 bonds (distance) P-C4' energy: -145.532 flat angles C4'-P-C4' energy: -153.536 flat angles P-C4'-P energy: -94.149 tors. eta vs tors. theta energy: -110.472 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: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -1644.319419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.319419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.883054 (E_RNA) where: Base-Base interactions energy: -1093.929 where: short stacking energy: -487.646 Base-Backbone interact. energy: 2.812 local terms energy: -553.766640 where: bonds (distance) C4'-P energy: -141.464 bonds (distance) P-C4' energy: -117.132 flat angles C4'-P-C4' energy: -123.355 flat angles P-C4'-P energy: -78.554 tors. eta vs tors. theta energy: -93.261 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: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -1478.588278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.588278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.943568 (E_RNA) where: Base-Base interactions energy: -977.849 where: short stacking energy: -452.736 Base-Backbone interact. energy: 7.859 local terms energy: -509.953944 where: bonds (distance) C4'-P energy: -139.849 bonds (distance) P-C4' energy: -130.841 flat angles C4'-P-C4' energy: -139.362 flat angles P-C4'-P energy: -36.018 tors. eta vs tors. theta energy: -63.884 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: 1, replica: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -3006.536335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3006.536335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3007.112725 (E_RNA) where: Base-Base interactions energy: -2080.992 where: short stacking energy: -894.209 Base-Backbone interact. energy: -1.816 local terms energy: -924.304059 where: bonds (distance) C4'-P energy: -170.325 bonds (distance) P-C4' energy: -171.705 flat angles C4'-P-C4' energy: -199.563 flat angles P-C4'-P energy: -126.723 tors. eta vs tors. theta energy: -255.988 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: 2, replica: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -2899.615970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2899.615970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2899.732199 (E_RNA) where: Base-Base interactions energy: -2030.696 where: short stacking energy: -871.440 Base-Backbone interact. energy: -7.002 local terms energy: -862.033983 where: bonds (distance) C4'-P energy: -156.203 bonds (distance) P-C4' energy: -173.298 flat angles C4'-P-C4' energy: -178.331 flat angles P-C4'-P energy: -119.127 tors. eta vs tors. theta energy: -235.075 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: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -2781.563791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2781.563791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.915705 (E_RNA) where: Base-Base interactions energy: -1941.232 where: short stacking energy: -845.447 Base-Backbone interact. energy: -1.846 local terms energy: -838.837413 where: bonds (distance) C4'-P energy: -152.138 bonds (distance) P-C4' energy: -154.547 flat angles C4'-P-C4' energy: -190.882 flat angles P-C4'-P energy: -114.657 tors. eta vs tors. theta energy: -226.614 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: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -2597.936632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.936632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.100176 (E_RNA) where: Base-Base interactions energy: -1785.249 where: short stacking energy: -798.234 Base-Backbone interact. energy: -3.092 local terms energy: -810.759246 where: bonds (distance) C4'-P energy: -150.146 bonds (distance) P-C4' energy: -141.930 flat angles C4'-P-C4' energy: -164.723 flat angles P-C4'-P energy: -127.299 tors. eta vs tors. theta energy: -226.661 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: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -2474.996843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.996843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.495688 (E_RNA) where: Base-Base interactions energy: -1717.669 where: short stacking energy: -763.924 Base-Backbone interact. energy: -0.675 local terms energy: -757.152195 where: bonds (distance) C4'-P energy: -124.036 bonds (distance) P-C4' energy: -144.052 flat angles C4'-P-C4' energy: -175.397 flat angles P-C4'-P energy: -105.806 tors. eta vs tors. theta energy: -207.861 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: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -2436.474942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.474942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.815008 (E_RNA) where: Base-Base interactions energy: -1706.672 where: short stacking energy: -739.042 Base-Backbone interact. energy: -2.544 local terms energy: -727.599450 where: bonds (distance) C4'-P energy: -152.200 bonds (distance) P-C4' energy: -121.813 flat angles C4'-P-C4' energy: -160.153 flat angles P-C4'-P energy: -91.345 tors. eta vs tors. theta energy: -202.089 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: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -2244.853221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.853221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.238074 (E_RNA) where: Base-Base interactions energy: -1539.454 where: short stacking energy: -645.596 Base-Backbone interact. energy: 0.262 local terms energy: -706.046745 where: bonds (distance) C4'-P energy: -124.779 bonds (distance) P-C4' energy: -156.643 flat angles C4'-P-C4' energy: -159.246 flat angles P-C4'-P energy: -102.196 tors. eta vs tors. theta energy: -163.183 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: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1929.638059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.638059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.857841 (E_RNA) where: Base-Base interactions energy: -1318.718 where: short stacking energy: -569.705 Base-Backbone interact. energy: -1.841 local terms energy: -610.299560 where: bonds (distance) C4'-P energy: -122.075 bonds (distance) P-C4' energy: -135.283 flat angles C4'-P-C4' energy: -145.712 flat angles P-C4'-P energy: -85.285 tors. eta vs tors. theta energy: -121.945 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: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1598.184533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.184533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.811586 (E_RNA) where: Base-Base interactions energy: -1047.675 where: short stacking energy: -470.329 Base-Backbone interact. energy: 2.921 local terms energy: -554.058029 where: bonds (distance) C4'-P energy: -135.848 bonds (distance) P-C4' energy: -154.500 flat angles C4'-P-C4' energy: -143.083 flat angles P-C4'-P energy: -60.701 tors. eta vs tors. theta energy: -59.926 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: 10, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -1429.880234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.880234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.290574 (E_RNA) where: Base-Base interactions energy: -938.256 where: short stacking energy: -415.542 Base-Backbone interact. energy: -1.842 local terms energy: -490.192742 where: bonds (distance) C4'-P energy: -116.754 bonds (distance) P-C4' energy: -137.379 flat angles C4'-P-C4' energy: -127.936 flat angles P-C4'-P energy: -57.712 tors. eta vs tors. theta energy: -50.411 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: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -2998.379112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2998.379112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2998.760229 (E_RNA) where: Base-Base interactions energy: -2072.745 where: short stacking energy: -908.195 Base-Backbone interact. energy: -6.809 local terms energy: -919.205614 where: bonds (distance) C4'-P energy: -168.137 bonds (distance) P-C4' energy: -163.961 flat angles C4'-P-C4' energy: -193.266 flat angles P-C4'-P energy: -128.318 tors. eta vs tors. theta energy: -265.524 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: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -2912.514263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2912.514263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.635825 (E_RNA) where: Base-Base interactions energy: -2059.860 where: short stacking energy: -847.560 Base-Backbone interact. energy: -5.293 local terms energy: -847.482729 where: bonds (distance) C4'-P energy: -167.663 bonds (distance) P-C4' energy: -168.051 flat angles C4'-P-C4' energy: -173.422 flat angles P-C4'-P energy: -113.487 tors. eta vs tors. theta energy: -224.859 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -2748.469984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.469984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.348862 (E_RNA) where: Base-Base interactions energy: -1920.949 where: short stacking energy: -819.885 Base-Backbone interact. energy: -1.828 local terms energy: -826.571762 where: bonds (distance) C4'-P energy: -142.070 bonds (distance) P-C4' energy: -163.407 flat angles C4'-P-C4' energy: -185.986 flat angles P-C4'-P energy: -118.303 tors. eta vs tors. theta energy: -216.806 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: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -2620.570692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.570692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.477736 (E_RNA) where: Base-Base interactions energy: -1821.653 where: short stacking energy: -802.648 Base-Backbone interact. energy: -1.492 local terms energy: -798.332230 where: bonds (distance) C4'-P energy: -140.301 bonds (distance) P-C4' energy: -142.817 flat angles C4'-P-C4' energy: -165.919 flat angles P-C4'-P energy: -126.356 tors. eta vs tors. theta energy: -222.939 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: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -2486.081295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.081295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.597365 (E_RNA) where: Base-Base interactions energy: -1720.281 where: short stacking energy: -738.550 Base-Backbone interact. energy: 1.691 local terms energy: -768.008080 where: bonds (distance) C4'-P energy: -151.948 bonds (distance) P-C4' energy: -140.788 flat angles C4'-P-C4' energy: -162.192 flat angles P-C4'-P energy: -108.533 tors. eta vs tors. theta energy: -204.547 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: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -2477.386573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.386573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.028047 (E_RNA) where: Base-Base interactions energy: -1708.714 where: short stacking energy: -739.800 Base-Backbone interact. energy: -2.718 local terms energy: -766.595960 where: bonds (distance) C4'-P energy: -164.969 bonds (distance) P-C4' energy: -155.843 flat angles C4'-P-C4' energy: -161.331 flat angles P-C4'-P energy: -82.265 tors. eta vs tors. theta energy: -202.188 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: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -2217.133679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.133679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.023541 (E_RNA) where: Base-Base interactions energy: -1527.207 where: short stacking energy: -646.873 Base-Backbone interact. energy: 0.685 local terms energy: -691.501061 where: bonds (distance) C4'-P energy: -136.222 bonds (distance) P-C4' energy: -146.099 flat angles C4'-P-C4' energy: -156.516 flat angles P-C4'-P energy: -100.840 tors. eta vs tors. theta energy: -151.824 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: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1857.366968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.366968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.062204 (E_RNA) where: Base-Base interactions energy: -1242.994 where: short stacking energy: -536.399 Base-Backbone interact. energy: 0.157 local terms energy: -615.225122 where: bonds (distance) C4'-P energy: -126.968 bonds (distance) P-C4' energy: -133.537 flat angles C4'-P-C4' energy: -136.021 flat angles P-C4'-P energy: -100.202 tors. eta vs tors. theta energy: -118.498 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: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1598.464761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.464761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.715514 (E_RNA) where: Base-Base interactions energy: -1054.006 where: short stacking energy: -481.052 Base-Backbone interact. energy: -1.475 local terms energy: -543.233804 where: bonds (distance) C4'-P energy: -130.255 bonds (distance) P-C4' energy: -130.595 flat angles C4'-P-C4' energy: -138.345 flat angles P-C4'-P energy: -67.055 tors. eta vs tors. theta energy: -76.983 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: 10, replica: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -1416.059544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.059544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.272827 (E_RNA) where: Base-Base interactions energy: -907.565 where: short stacking energy: -416.079 Base-Backbone interact. energy: 2.599 local terms energy: -511.306867 where: bonds (distance) C4'-P energy: -101.802 bonds (distance) P-C4' energy: -142.538 flat angles C4'-P-C4' energy: -113.074 flat angles P-C4'-P energy: -101.337 tors. eta vs tors. theta energy: -52.555 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: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -2972.394979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2972.394979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2973.149780 (E_RNA) where: Base-Base interactions energy: -2064.985 where: short stacking energy: -918.650 Base-Backbone interact. energy: -2.186 local terms energy: -905.978885 where: bonds (distance) C4'-P energy: -159.501 bonds (distance) P-C4' energy: -167.814 flat angles C4'-P-C4' energy: -197.401 flat angles P-C4'-P energy: -124.022 tors. eta vs tors. theta energy: -257.241 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: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -2900.556628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2900.556628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2900.717436 (E_RNA) where: Base-Base interactions energy: -2034.628 where: short stacking energy: -855.786 Base-Backbone interact. energy: -2.215 local terms energy: -863.875070 where: bonds (distance) C4'-P energy: -162.981 bonds (distance) P-C4' energy: -158.458 flat angles C4'-P-C4' energy: -192.283 flat angles P-C4'-P energy: -126.030 tors. eta vs tors. theta energy: -224.123 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: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -2791.590608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.590608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.337659 (E_RNA) where: Base-Base interactions energy: -1940.972 where: short stacking energy: -821.571 Base-Backbone interact. energy: 0.083 local terms energy: -851.449344 where: bonds (distance) C4'-P energy: -153.613 bonds (distance) P-C4' energy: -170.306 flat angles C4'-P-C4' energy: -189.672 flat angles P-C4'-P energy: -120.171 tors. eta vs tors. theta energy: -217.687 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: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -2638.044198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.044198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.773104 (E_RNA) where: Base-Base interactions energy: -1796.194 where: short stacking energy: -805.917 Base-Backbone interact. energy: -2.276 local terms energy: -840.303789 where: bonds (distance) C4'-P energy: -166.845 bonds (distance) P-C4' energy: -133.618 flat angles C4'-P-C4' energy: -182.359 flat angles P-C4'-P energy: -124.404 tors. eta vs tors. theta energy: -233.078 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: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -2556.006004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.006004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.600831 (E_RNA) where: Base-Base interactions energy: -1762.890 where: short stacking energy: -782.138 Base-Backbone interact. energy: -1.411 local terms energy: -792.300083 where: bonds (distance) C4'-P energy: -138.555 bonds (distance) P-C4' energy: -153.724 flat angles C4'-P-C4' energy: -158.170 flat angles P-C4'-P energy: -115.484 tors. eta vs tors. theta energy: -226.367 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: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -2410.965534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.965534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.522204 (E_RNA) where: Base-Base interactions energy: -1641.382 where: short stacking energy: -704.910 Base-Backbone interact. energy: -0.364 local terms energy: -769.776155 where: bonds (distance) C4'-P energy: -138.519 bonds (distance) P-C4' energy: -164.236 flat angles C4'-P-C4' energy: -168.228 flat angles P-C4'-P energy: -115.117 tors. eta vs tors. theta energy: -183.676 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: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -2264.946200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.946200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.888632 (E_RNA) where: Base-Base interactions energy: -1559.024 where: short stacking energy: -657.784 Base-Backbone interact. energy: -1.659 local terms energy: -705.206120 where: bonds (distance) C4'-P energy: -139.492 bonds (distance) P-C4' energy: -113.535 flat angles C4'-P-C4' energy: -180.183 flat angles P-C4'-P energy: -103.910 tors. eta vs tors. theta energy: -168.086 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: 326 Temperature: 1.250000 Total energy: -1873.716739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.716739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.303158 (E_RNA) where: Base-Base interactions energy: -1241.253 where: short stacking energy: -558.057 Base-Backbone interact. energy: -2.760 local terms energy: -630.290177 where: bonds (distance) C4'-P energy: -133.920 bonds (distance) P-C4' energy: -137.343 flat angles C4'-P-C4' energy: -146.910 flat angles P-C4'-P energy: -98.868 tors. eta vs tors. theta energy: -113.250 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: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -1509.322516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.322516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.107076 (E_RNA) where: Base-Base interactions energy: -967.032 where: short stacking energy: -443.604 Base-Backbone interact. energy: -0.218 local terms energy: -542.856568 where: bonds (distance) C4'-P energy: -119.629 bonds (distance) P-C4' energy: -133.753 flat angles C4'-P-C4' energy: -141.370 flat angles P-C4'-P energy: -70.187 tors. eta vs tors. theta energy: -77.917 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: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -1498.578237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.578237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.968851 (E_RNA) where: Base-Base interactions energy: -996.594 where: short stacking energy: -411.304 Base-Backbone interact. energy: -1.123 local terms energy: -501.252441 where: bonds (distance) C4'-P energy: -122.037 bonds (distance) P-C4' energy: -117.555 flat angles C4'-P-C4' energy: -129.850 flat angles P-C4'-P energy: -78.934 tors. eta vs tors. theta energy: -52.876 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: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -2971.115419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2971.115419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2972.037168 (E_RNA) where: Base-Base interactions energy: -2050.809 where: short stacking energy: -912.623 Base-Backbone interact. energy: -4.118 local terms energy: -917.110887 where: bonds (distance) C4'-P energy: -172.414 bonds (distance) P-C4' energy: -167.976 flat angles C4'-P-C4' energy: -188.948 flat angles P-C4'-P energy: -118.820 tors. eta vs tors. theta energy: -268.953 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: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -2903.058533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.058533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2903.638073 (E_RNA) where: Base-Base interactions energy: -2022.009 where: short stacking energy: -857.801 Base-Backbone interact. energy: -2.083 local terms energy: -879.545881 where: bonds (distance) C4'-P energy: -161.269 bonds (distance) P-C4' energy: -157.742 flat angles C4'-P-C4' energy: -197.879 flat angles P-C4'-P energy: -119.180 tors. eta vs tors. theta energy: -243.476 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: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -2746.900153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.900153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.531640 (E_RNA) where: Base-Base interactions energy: -1892.173 where: short stacking energy: -803.450 Base-Backbone interact. energy: 0.501 local terms energy: -855.859282 where: bonds (distance) C4'-P energy: -162.551 bonds (distance) P-C4' energy: -171.234 flat angles C4'-P-C4' energy: -179.750 flat angles P-C4'-P energy: -124.382 tors. eta vs tors. theta energy: -217.942 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: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -2600.499543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.499543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.427013 (E_RNA) where: Base-Base interactions energy: -1782.562 where: short stacking energy: -802.224 Base-Backbone interact. energy: 0.553 local terms energy: -819.418395 where: bonds (distance) C4'-P energy: -168.186 bonds (distance) P-C4' energy: -136.337 flat angles C4'-P-C4' energy: -166.731 flat angles P-C4'-P energy: -117.693 tors. eta vs tors. theta energy: -230.471 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: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -2559.432224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.432224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.642553 (E_RNA) where: Base-Base interactions energy: -1744.102 where: short stacking energy: -742.789 Base-Backbone interact. energy: -3.690 local terms energy: -811.850612 where: bonds (distance) C4'-P energy: -158.793 bonds (distance) P-C4' energy: -148.899 flat angles C4'-P-C4' energy: -173.657 flat angles P-C4'-P energy: -122.105 tors. eta vs tors. theta energy: -208.397 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: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -2361.578069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.578069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.392839 (E_RNA) where: Base-Base interactions energy: -1633.611 where: short stacking energy: -714.871 Base-Backbone interact. energy: -3.148 local terms energy: -725.633467 where: bonds (distance) C4'-P energy: -140.132 bonds (distance) P-C4' energy: -134.577 flat angles C4'-P-C4' energy: -145.974 flat angles P-C4'-P energy: -121.163 tors. eta vs tors. theta energy: -183.787 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: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -2295.575657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.575657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.894359 (E_RNA) where: Base-Base interactions energy: -1581.877 where: short stacking energy: -680.118 Base-Backbone interact. energy: -2.065 local terms energy: -712.951651 where: bonds (distance) C4'-P energy: -133.512 bonds (distance) P-C4' energy: -146.029 flat angles C4'-P-C4' energy: -178.848 flat angles P-C4'-P energy: -90.059 tors. eta vs tors. theta energy: -164.503 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: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1935.155036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.155036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.784243 (E_RNA) where: Base-Base interactions energy: -1285.513 where: short stacking energy: -583.579 Base-Backbone interact. energy: -5.081 local terms energy: -645.190055 where: bonds (distance) C4'-P energy: -116.076 bonds (distance) P-C4' energy: -144.887 flat angles C4'-P-C4' energy: -140.018 flat angles P-C4'-P energy: -109.817 tors. eta vs tors. theta energy: -134.392 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: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1501.037051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.037051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.501967 (E_RNA) where: Base-Base interactions energy: -975.696 where: short stacking energy: -450.405 Base-Backbone interact. energy: 2.160 local terms energy: -529.965465 where: bonds (distance) C4'-P energy: -112.035 bonds (distance) P-C4' energy: -139.007 flat angles C4'-P-C4' energy: -125.009 flat angles P-C4'-P energy: -71.910 tors. eta vs tors. theta energy: -82.005 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1443.311782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.311782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.086831 (E_RNA) where: Base-Base interactions energy: -914.923 where: short stacking energy: -429.863 Base-Backbone interact. energy: 2.025 local terms energy: -532.189585 where: bonds (distance) C4'-P energy: -121.573 bonds (distance) P-C4' energy: -123.622 flat angles C4'-P-C4' energy: -135.489 flat angles P-C4'-P energy: -79.226 tors. eta vs tors. theta energy: -72.279 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -2968.552187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2968.552187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2969.179145 (E_RNA) where: Base-Base interactions energy: -2064.626 where: short stacking energy: -904.467 Base-Backbone interact. energy: -1.200 local terms energy: -903.352594 where: bonds (distance) C4'-P energy: -167.385 bonds (distance) P-C4' energy: -175.480 flat angles C4'-P-C4' energy: -190.467 flat angles P-C4'-P energy: -109.442 tors. eta vs tors. theta energy: -260.578 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: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -2907.511057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.511057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2907.980392 (E_RNA) where: Base-Base interactions energy: -2027.369 where: short stacking energy: -863.340 Base-Backbone interact. energy: -1.034 local terms energy: -879.577013 where: bonds (distance) C4'-P energy: -155.464 bonds (distance) P-C4' energy: -159.083 flat angles C4'-P-C4' energy: -195.235 flat angles P-C4'-P energy: -127.817 tors. eta vs tors. theta energy: -241.978 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: 328 Temperature: 1.000000 Total energy: -2764.030593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.030593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.415455 (E_RNA) where: Base-Base interactions energy: -1933.672 where: short stacking energy: -846.479 Base-Backbone interact. energy: -4.061 local terms energy: -826.682369 where: bonds (distance) C4'-P energy: -152.968 bonds (distance) P-C4' energy: -152.132 flat angles C4'-P-C4' energy: -177.135 flat angles P-C4'-P energy: -120.004 tors. eta vs tors. theta energy: -224.444 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: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -2633.835839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.835839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.523036 (E_RNA) where: Base-Base interactions energy: -1809.391 where: short stacking energy: -771.883 Base-Backbone interact. energy: 2.565 local terms energy: -827.696568 where: bonds (distance) C4'-P energy: -160.818 bonds (distance) P-C4' energy: -172.420 flat angles C4'-P-C4' energy: -169.678 flat angles P-C4'-P energy: -103.903 tors. eta vs tors. theta energy: -220.878 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: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -2516.566393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.566393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.016327 (E_RNA) where: Base-Base interactions energy: -1728.257 where: short stacking energy: -761.775 Base-Backbone interact. energy: -2.205 local terms energy: -786.553953 where: bonds (distance) C4'-P energy: -137.805 bonds (distance) P-C4' energy: -169.541 flat angles C4'-P-C4' energy: -162.545 flat angles P-C4'-P energy: -105.231 tors. eta vs tors. theta energy: -211.432 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: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -2356.476435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.476435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.375949 (E_RNA) where: Base-Base interactions energy: -1642.138 where: short stacking energy: -707.030 Base-Backbone interact. energy: -3.566 local terms energy: -711.671495 where: bonds (distance) C4'-P energy: -142.462 bonds (distance) P-C4' energy: -120.221 flat angles C4'-P-C4' energy: -162.490 flat angles P-C4'-P energy: -114.139 tors. eta vs tors. theta energy: -172.359 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: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -2292.569509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.569509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.496329 (E_RNA) where: Base-Base interactions energy: -1601.026 where: short stacking energy: -695.855 Base-Backbone interact. energy: -3.035 local terms energy: -689.434861 where: bonds (distance) C4'-P energy: -126.838 bonds (distance) P-C4' energy: -145.638 flat angles C4'-P-C4' energy: -150.938 flat angles P-C4'-P energy: -89.509 tors. eta vs tors. theta energy: -176.511 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: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1902.854445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.854445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.501688 (E_RNA) where: Base-Base interactions energy: -1259.369 where: short stacking energy: -561.704 Base-Backbone interact. energy: 2.106 local terms energy: -646.238421 where: bonds (distance) C4'-P energy: -129.808 bonds (distance) P-C4' energy: -143.659 flat angles C4'-P-C4' energy: -143.179 flat angles P-C4'-P energy: -102.621 tors. eta vs tors. theta energy: -126.971 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: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1531.054576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.054576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.895131 (E_RNA) where: Base-Base interactions energy: -976.308 where: short stacking energy: -433.407 Base-Backbone interact. energy: -0.821 local terms energy: -554.765992 where: bonds (distance) C4'-P energy: -138.225 bonds (distance) P-C4' energy: -143.687 flat angles C4'-P-C4' energy: -132.089 flat angles P-C4'-P energy: -82.834 tors. eta vs tors. theta energy: -57.932 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: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -1409.829479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.829479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.906307 (E_RNA) where: Base-Base interactions energy: -908.212 where: short stacking energy: -423.038 Base-Backbone interact. energy: -2.178 local terms energy: -500.516290 where: bonds (distance) C4'-P energy: -121.633 bonds (distance) P-C4' energy: -125.679 flat angles C4'-P-C4' energy: -123.397 flat angles P-C4'-P energy: -76.823 tors. eta vs tors. theta energy: -52.985 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: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -2980.316356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2980.316356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2980.735959 (E_RNA) where: Base-Base interactions energy: -2049.825 where: short stacking energy: -875.502 Base-Backbone interact. energy: -7.041 local terms energy: -923.870225 where: bonds (distance) C4'-P energy: -162.191 bonds (distance) P-C4' energy: -182.970 flat angles C4'-P-C4' energy: -189.837 flat angles P-C4'-P energy: -128.879 tors. eta vs tors. theta energy: -259.993 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: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -2912.591766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2912.591766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.974431 (E_RNA) where: Base-Base interactions energy: -2054.781 where: short stacking energy: -867.062 Base-Backbone interact. energy: 0.409 local terms energy: -858.601808 where: bonds (distance) C4'-P energy: -167.465 bonds (distance) P-C4' energy: -166.878 flat angles C4'-P-C4' energy: -175.792 flat angles P-C4'-P energy: -113.018 tors. eta vs tors. theta energy: -235.449 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: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -2769.528646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.528646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.099854 (E_RNA) where: Base-Base interactions energy: -1906.232 where: short stacking energy: -840.755 Base-Backbone interact. energy: 0.352 local terms energy: -864.220158 where: bonds (distance) C4'-P energy: -150.997 bonds (distance) P-C4' energy: -161.480 flat angles C4'-P-C4' energy: -188.684 flat angles P-C4'-P energy: -133.369 tors. eta vs tors. theta energy: -229.690 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: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -2639.883472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.883472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.065095 (E_RNA) where: Base-Base interactions energy: -1836.734 where: short stacking energy: -787.847 Base-Backbone interact. energy: 5.038 local terms energy: -810.368800 where: bonds (distance) C4'-P energy: -151.856 bonds (distance) P-C4' energy: -155.700 flat angles C4'-P-C4' energy: -173.725 flat angles P-C4'-P energy: -110.056 tors. eta vs tors. theta energy: -219.032 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -2557.175565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.175565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.899079 (E_RNA) where: Base-Base interactions energy: -1767.318 where: short stacking energy: -773.090 Base-Backbone interact. energy: -1.422 local terms energy: -789.159054 where: bonds (distance) C4'-P energy: -147.475 bonds (distance) P-C4' energy: -151.394 flat angles C4'-P-C4' energy: -160.777 flat angles P-C4'-P energy: -117.917 tors. eta vs tors. theta energy: -211.596 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: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -2343.859824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.859824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.014982 (E_RNA) where: Base-Base interactions energy: -1595.081 where: short stacking energy: -679.594 Base-Backbone interact. energy: -0.204 local terms energy: -749.730719 where: bonds (distance) C4'-P energy: -155.049 bonds (distance) P-C4' energy: -153.343 flat angles C4'-P-C4' energy: -165.840 flat angles P-C4'-P energy: -101.502 tors. eta vs tors. theta energy: -173.997 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: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -2320.922887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.922887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.955884 (E_RNA) where: Base-Base interactions energy: -1582.292 where: short stacking energy: -702.160 Base-Backbone interact. energy: 0.543 local terms energy: -740.206917 where: bonds (distance) C4'-P energy: -146.752 bonds (distance) P-C4' energy: -126.662 flat angles C4'-P-C4' energy: -173.908 flat angles P-C4'-P energy: -99.230 tors. eta vs tors. theta energy: -193.655 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1966.558207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.558207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.537222 (E_RNA) where: Base-Base interactions energy: -1326.546 where: short stacking energy: -621.186 Base-Backbone interact. energy: -3.389 local terms energy: -637.602276 where: bonds (distance) C4'-P energy: -124.151 bonds (distance) P-C4' energy: -138.321 flat angles C4'-P-C4' energy: -161.030 flat angles P-C4'-P energy: -77.309 tors. eta vs tors. theta energy: -136.792 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: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1601.278361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.278361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.827604 (E_RNA) where: Base-Base interactions energy: -1069.904 where: short stacking energy: -457.118 Base-Backbone interact. energy: -0.276 local terms energy: -531.647910 where: bonds (distance) C4'-P energy: -112.211 bonds (distance) P-C4' energy: -128.541 flat angles C4'-P-C4' energy: -127.569 flat angles P-C4'-P energy: -83.943 tors. eta vs tors. theta energy: -79.385 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: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -1399.284143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.284143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.871041 (E_RNA) where: Base-Base interactions energy: -914.143 where: short stacking energy: -422.189 Base-Backbone interact. energy: -2.781 local terms energy: -482.947045 where: bonds (distance) C4'-P energy: -105.659 bonds (distance) P-C4' energy: -132.093 flat angles C4'-P-C4' energy: -122.228 flat angles P-C4'-P energy: -69.609 tors. eta vs tors. theta energy: -53.359 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: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -3002.212526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3002.212526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3002.793208 (E_RNA) where: Base-Base interactions energy: -2095.779 where: short stacking energy: -912.825 Base-Backbone interact. energy: -0.520 local terms energy: -906.494621 where: bonds (distance) C4'-P energy: -153.466 bonds (distance) P-C4' energy: -164.981 flat angles C4'-P-C4' energy: -192.321 flat angles P-C4'-P energy: -132.550 tors. eta vs tors. theta energy: -263.177 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: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -2923.658245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2923.658245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2924.166743 (E_RNA) where: Base-Base interactions energy: -2046.661 where: short stacking energy: -857.722 Base-Backbone interact. energy: -0.741 local terms energy: -876.764055 where: bonds (distance) C4'-P energy: -155.938 bonds (distance) P-C4' energy: -155.952 flat angles C4'-P-C4' energy: -192.281 flat angles P-C4'-P energy: -135.355 tors. eta vs tors. theta energy: -237.238 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: 330 Temperature: 1.000000 Total energy: -2763.782551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.782551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.938653 (E_RNA) where: Base-Base interactions energy: -1921.024 where: short stacking energy: -862.739 Base-Backbone interact. energy: -5.031 local terms energy: -837.883339 where: bonds (distance) C4'-P energy: -147.794 bonds (distance) P-C4' energy: -158.915 flat angles C4'-P-C4' energy: -180.535 flat angles P-C4'-P energy: -113.991 tors. eta vs tors. theta energy: -236.647 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: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -2686.471997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.471997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.533962 (E_RNA) where: Base-Base interactions energy: -1879.967 where: short stacking energy: -810.127 Base-Backbone interact. energy: 0.691 local terms energy: -808.257791 where: bonds (distance) C4'-P energy: -138.484 bonds (distance) P-C4' energy: -145.571 flat angles C4'-P-C4' energy: -182.155 flat angles P-C4'-P energy: -116.457 tors. eta vs tors. theta energy: -225.591 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: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -2500.419276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.419276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.188119 (E_RNA) where: Base-Base interactions energy: -1738.385 where: short stacking energy: -737.727 Base-Backbone interact. energy: -2.796 local terms energy: -760.006662 where: bonds (distance) C4'-P energy: -125.736 bonds (distance) P-C4' energy: -150.034 flat angles C4'-P-C4' energy: -176.051 flat angles P-C4'-P energy: -111.818 tors. eta vs tors. theta energy: -196.368 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: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -2340.888918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.888918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.329367 (E_RNA) where: Base-Base interactions energy: -1608.329 where: short stacking energy: -700.981 Base-Backbone interact. energy: 2.331 local terms energy: -736.332020 where: bonds (distance) C4'-P energy: -127.007 bonds (distance) P-C4' energy: -140.623 flat angles C4'-P-C4' energy: -177.761 flat angles P-C4'-P energy: -108.081 tors. eta vs tors. theta energy: -182.860 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -2313.841359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.841359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.344160 (E_RNA) where: Base-Base interactions energy: -1576.319 where: short stacking energy: -686.175 Base-Backbone interact. energy: -1.252 local terms energy: -736.773808 where: bonds (distance) C4'-P energy: -149.635 bonds (distance) P-C4' energy: -155.335 flat angles C4'-P-C4' energy: -150.544 flat angles P-C4'-P energy: -104.848 tors. eta vs tors. theta energy: -176.412 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: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1937.687728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.687728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.887463 (E_RNA) where: Base-Base interactions energy: -1299.001 where: short stacking energy: -584.746 Base-Backbone interact. energy: 1.275 local terms energy: -640.161027 where: bonds (distance) C4'-P energy: -123.379 bonds (distance) P-C4' energy: -138.200 flat angles C4'-P-C4' energy: -160.181 flat angles P-C4'-P energy: -99.598 tors. eta vs tors. theta energy: -118.803 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: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1637.878010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.878010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.016056 (E_RNA) where: Base-Base interactions energy: -1085.046 where: short stacking energy: -475.704 Base-Backbone interact. energy: 0.301 local terms energy: -553.271017 where: bonds (distance) C4'-P energy: -98.970 bonds (distance) P-C4' energy: -137.579 flat angles C4'-P-C4' energy: -145.481 flat angles P-C4'-P energy: -83.424 tors. eta vs tors. theta energy: -87.817 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: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -1403.036983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.036983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.734795 (E_RNA) where: Base-Base interactions energy: -882.976 where: short stacking energy: -408.203 Base-Backbone interact. energy: -2.341 local terms energy: -521.417779 where: bonds (distance) C4'-P energy: -111.987 bonds (distance) P-C4' energy: -129.671 flat angles C4'-P-C4' energy: -145.337 flat angles P-C4'-P energy: -75.238 tors. eta vs tors. theta energy: -59.185 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -2964.935812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2964.935812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2965.852930 (E_RNA) where: Base-Base interactions energy: -2075.866 where: short stacking energy: -894.676 Base-Backbone interact. energy: -5.701 local terms energy: -884.286073 where: bonds (distance) C4'-P energy: -167.237 bonds (distance) P-C4' energy: -148.880 flat angles C4'-P-C4' energy: -191.900 flat angles P-C4'-P energy: -126.286 tors. eta vs tors. theta energy: -249.983 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: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -2910.782195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2910.782195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2911.194546 (E_RNA) where: Base-Base interactions energy: -2053.332 where: short stacking energy: -842.678 Base-Backbone interact. energy: -3.565 local terms energy: -854.297575 where: bonds (distance) C4'-P energy: -169.770 bonds (distance) P-C4' energy: -150.785 flat angles C4'-P-C4' energy: -183.391 flat angles P-C4'-P energy: -115.075 tors. eta vs tors. theta energy: -235.277 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: 331 Temperature: 1.000000 Total energy: -2763.287349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.287349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.964760 (E_RNA) where: Base-Base interactions energy: -1907.849 where: short stacking energy: -831.592 Base-Backbone interact. energy: -4.440 local terms energy: -851.674842 where: bonds (distance) C4'-P energy: -146.991 bonds (distance) P-C4' energy: -155.543 flat angles C4'-P-C4' energy: -194.137 flat angles P-C4'-P energy: -128.267 tors. eta vs tors. theta energy: -226.737 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: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -2685.480433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.480433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.054462 (E_RNA) where: Base-Base interactions energy: -1851.666 where: short stacking energy: -806.216 Base-Backbone interact. energy: -0.901 local terms energy: -833.488177 where: bonds (distance) C4'-P energy: -147.183 bonds (distance) P-C4' energy: -162.943 flat angles C4'-P-C4' energy: -184.294 flat angles P-C4'-P energy: -113.761 tors. eta vs tors. theta energy: -225.307 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: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -2555.093107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.093107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.812954 (E_RNA) where: Base-Base interactions energy: -1758.942 where: short stacking energy: -748.977 Base-Backbone interact. energy: -0.536 local terms energy: -796.334844 where: bonds (distance) C4'-P energy: -152.293 bonds (distance) P-C4' energy: -143.233 flat angles C4'-P-C4' energy: -175.639 flat angles P-C4'-P energy: -114.801 tors. eta vs tors. theta energy: -210.369 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: 6, replica: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -2406.181819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.181819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.237763 (E_RNA) where: Base-Base interactions energy: -1618.993 where: short stacking energy: -733.995 Base-Backbone interact. energy: -3.234 local terms energy: -785.010328 where: bonds (distance) C4'-P energy: -149.990 bonds (distance) P-C4' energy: -144.221 flat angles C4'-P-C4' energy: -169.737 flat angles P-C4'-P energy: -116.480 tors. eta vs tors. theta energy: -204.583 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: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -2256.368935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.368935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.043268 (E_RNA) where: Base-Base interactions energy: -1556.520 where: short stacking energy: -673.157 Base-Backbone interact. energy: -2.638 local terms energy: -697.885531 where: bonds (distance) C4'-P energy: -130.597 bonds (distance) P-C4' energy: -142.653 flat angles C4'-P-C4' energy: -171.139 flat angles P-C4'-P energy: -89.873 tors. eta vs tors. theta energy: -163.624 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: 331 Temperature: 1.250000 Total energy: -1865.288606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.288606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.105950 (E_RNA) where: Base-Base interactions energy: -1215.799 where: short stacking energy: -532.592 Base-Backbone interact. energy: 1.250 local terms energy: -651.557491 where: bonds (distance) C4'-P energy: -132.308 bonds (distance) P-C4' energy: -151.711 flat angles C4'-P-C4' energy: -151.998 flat angles P-C4'-P energy: -86.853 tors. eta vs tors. theta energy: -128.688 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: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1582.358061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.358061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.013648 (E_RNA) where: Base-Base interactions energy: -1023.696 where: short stacking energy: -470.116 Base-Backbone interact. energy: -2.775 local terms energy: -556.542910 where: bonds (distance) C4'-P energy: -135.863 bonds (distance) P-C4' energy: -143.838 flat angles C4'-P-C4' energy: -137.474 flat angles P-C4'-P energy: -63.802 tors. eta vs tors. theta energy: -75.567 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: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -1388.567912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.567912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.376294 (E_RNA) where: Base-Base interactions energy: -863.915 where: short stacking energy: -423.883 Base-Backbone interact. energy: 2.164 local terms energy: -528.625317 where: bonds (distance) C4'-P energy: -127.582 bonds (distance) P-C4' energy: -123.944 flat angles C4'-P-C4' energy: -127.528 flat angles P-C4'-P energy: -86.247 tors. eta vs tors. theta energy: -63.324 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -2978.174834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2978.174834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2978.527576 (E_RNA) where: Base-Base interactions energy: -2093.375 where: short stacking energy: -908.872 Base-Backbone interact. energy: -1.752 local terms energy: -883.399711 where: bonds (distance) C4'-P energy: -156.878 bonds (distance) P-C4' energy: -166.351 flat angles C4'-P-C4' energy: -194.543 flat angles P-C4'-P energy: -111.333 tors. eta vs tors. theta energy: -254.295 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: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -2891.707901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2891.707901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2892.073435 (E_RNA) where: Base-Base interactions energy: -2022.117 where: short stacking energy: -859.719 Base-Backbone interact. energy: -1.691 local terms energy: -868.265081 where: bonds (distance) C4'-P energy: -159.969 bonds (distance) P-C4' energy: -172.783 flat angles C4'-P-C4' energy: -190.550 flat angles P-C4'-P energy: -120.084 tors. eta vs tors. theta energy: -224.880 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: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -2758.537632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.537632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.692681 (E_RNA) where: Base-Base interactions energy: -1920.410 where: short stacking energy: -832.099 Base-Backbone interact. energy: -3.447 local terms energy: -834.836147 where: bonds (distance) C4'-P energy: -152.121 bonds (distance) P-C4' energy: -144.122 flat angles C4'-P-C4' energy: -191.477 flat angles P-C4'-P energy: -119.232 tors. eta vs tors. theta energy: -227.884 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: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -2627.381196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.381196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.406666 (E_RNA) where: Base-Base interactions energy: -1831.310 where: short stacking energy: -789.499 Base-Backbone interact. energy: 2.762 local terms energy: -799.858017 where: bonds (distance) C4'-P energy: -153.948 bonds (distance) P-C4' energy: -156.618 flat angles C4'-P-C4' energy: -157.378 flat angles P-C4'-P energy: -112.632 tors. eta vs tors. theta energy: -219.281 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: 5, replica: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -2527.748437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.748437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.493920 (E_RNA) where: Base-Base interactions energy: -1727.703 where: short stacking energy: -743.262 Base-Backbone interact. energy: 1.395 local terms energy: -802.185639 where: bonds (distance) C4'-P energy: -138.594 bonds (distance) P-C4' energy: -168.369 flat angles C4'-P-C4' energy: -165.543 flat angles P-C4'-P energy: -113.750 tors. eta vs tors. theta energy: -215.931 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: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -2422.024373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.024373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.376027 (E_RNA) where: Base-Base interactions energy: -1668.125 where: short stacking energy: -727.516 Base-Backbone interact. energy: -0.303 local terms energy: -753.947329 where: bonds (distance) C4'-P energy: -154.142 bonds (distance) P-C4' energy: -132.881 flat angles C4'-P-C4' energy: -161.732 flat angles P-C4'-P energy: -108.568 tors. eta vs tors. theta energy: -196.625 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: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -2268.268141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.268141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.707618 (E_RNA) where: Base-Base interactions energy: -1583.667 where: short stacking energy: -664.462 Base-Backbone interact. energy: -1.957 local terms energy: -683.083131 where: bonds (distance) C4'-P energy: -140.572 bonds (distance) P-C4' energy: -131.854 flat angles C4'-P-C4' energy: -159.019 flat angles P-C4'-P energy: -95.190 tors. eta vs tors. theta energy: -156.448 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: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1878.970814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.970814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.130008 (E_RNA) where: Base-Base interactions energy: -1283.860 where: short stacking energy: -581.817 Base-Backbone interact. energy: -2.490 local terms energy: -593.779382 where: bonds (distance) C4'-P energy: -122.192 bonds (distance) P-C4' energy: -119.080 flat angles C4'-P-C4' energy: -146.524 flat angles P-C4'-P energy: -77.824 tors. eta vs tors. theta energy: -128.160 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: 9, replica: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1536.767894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.767894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.629769 (E_RNA) where: Base-Base interactions energy: -979.890 where: short stacking energy: -467.411 Base-Backbone interact. energy: 0.124 local terms energy: -559.863874 where: bonds (distance) C4'-P energy: -122.110 bonds (distance) P-C4' energy: -130.786 flat angles C4'-P-C4' energy: -131.402 flat angles P-C4'-P energy: -87.608 tors. eta vs tors. theta energy: -87.957 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1362.575766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.575766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.824365 (E_RNA) where: Base-Base interactions energy: -852.560 where: short stacking energy: -403.642 Base-Backbone interact. energy: 0.858 local terms energy: -513.122049 where: bonds (distance) C4'-P energy: -121.377 bonds (distance) P-C4' energy: -118.607 flat angles C4'-P-C4' energy: -129.886 flat angles P-C4'-P energy: -89.373 tors. eta vs tors. theta energy: -53.879 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -2984.355961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2984.355961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2984.596449 (E_RNA) where: Base-Base interactions energy: -2081.868 where: short stacking energy: -895.756 Base-Backbone interact. energy: 2.371 local terms energy: -905.099567 where: bonds (distance) C4'-P energy: -176.777 bonds (distance) P-C4' energy: -166.235 flat angles C4'-P-C4' energy: -187.987 flat angles P-C4'-P energy: -125.698 tors. eta vs tors. theta energy: -248.402 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: 2, replica: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -2921.962060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2921.962060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.576018 (E_RNA) where: Base-Base interactions energy: -2062.790 where: short stacking energy: -880.194 Base-Backbone interact. energy: -3.493 local terms energy: -856.292661 where: bonds (distance) C4'-P energy: -149.611 bonds (distance) P-C4' energy: -153.948 flat angles C4'-P-C4' energy: -195.608 flat angles P-C4'-P energy: -117.790 tors. eta vs tors. theta energy: -239.335 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: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -2795.523483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.523483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.167598 (E_RNA) where: Base-Base interactions energy: -1953.586 where: short stacking energy: -870.792 Base-Backbone interact. energy: -3.786 local terms energy: -838.794999 where: bonds (distance) C4'-P energy: -138.766 bonds (distance) P-C4' energy: -162.689 flat angles C4'-P-C4' energy: -175.753 flat angles P-C4'-P energy: -121.258 tors. eta vs tors. theta energy: -240.329 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: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -2710.755155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.755155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.471337 (E_RNA) where: Base-Base interactions energy: -1878.083 where: short stacking energy: -838.798 Base-Backbone interact. energy: -3.014 local terms energy: -830.374632 where: bonds (distance) C4'-P energy: -142.240 bonds (distance) P-C4' energy: -141.558 flat angles C4'-P-C4' energy: -191.040 flat angles P-C4'-P energy: -117.431 tors. eta vs tors. theta energy: -238.106 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: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -2576.752879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.752879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.089878 (E_RNA) where: Base-Base interactions energy: -1767.830 where: short stacking energy: -783.865 Base-Backbone interact. energy: -1.573 local terms energy: -807.686634 where: bonds (distance) C4'-P energy: -137.023 bonds (distance) P-C4' energy: -167.423 flat angles C4'-P-C4' energy: -180.306 flat angles P-C4'-P energy: -110.631 tors. eta vs tors. theta energy: -212.303 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: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -2405.300330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.300330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.985125 (E_RNA) where: Base-Base interactions energy: -1654.256 where: short stacking energy: -740.323 Base-Backbone interact. energy: -2.286 local terms energy: -749.443555 where: bonds (distance) C4'-P energy: -130.940 bonds (distance) P-C4' energy: -156.728 flat angles C4'-P-C4' energy: -168.203 flat angles P-C4'-P energy: -98.935 tors. eta vs tors. theta energy: -194.638 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: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -2253.678518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.678518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.026760 (E_RNA) where: Base-Base interactions energy: -1578.604 where: short stacking energy: -665.501 Base-Backbone interact. energy: 1.087 local terms energy: -676.509707 where: bonds (distance) C4'-P energy: -132.216 bonds (distance) P-C4' energy: -143.741 flat angles C4'-P-C4' energy: -136.556 flat angles P-C4'-P energy: -101.738 tors. eta vs tors. theta energy: -162.258 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: 333 Temperature: 1.250000 Total energy: -1940.710156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.710156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.953835 (E_RNA) where: Base-Base interactions energy: -1287.355 where: short stacking energy: -570.632 Base-Backbone interact. energy: -1.536 local terms energy: -652.062204 where: bonds (distance) C4'-P energy: -135.521 bonds (distance) P-C4' energy: -153.825 flat angles C4'-P-C4' energy: -140.147 flat angles P-C4'-P energy: -88.206 tors. eta vs tors. theta energy: -134.364 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: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1576.400482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.400482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.138085 (E_RNA) where: Base-Base interactions energy: -1051.206 where: short stacking energy: -460.364 Base-Backbone interact. energy: 5.699 local terms energy: -531.631065 where: bonds (distance) C4'-P energy: -113.517 bonds (distance) P-C4' energy: -128.974 flat angles C4'-P-C4' energy: -146.158 flat angles P-C4'-P energy: -62.485 tors. eta vs tors. theta energy: -80.497 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: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -1344.659221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.659221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.761585 (E_RNA) where: Base-Base interactions energy: -860.090 where: short stacking energy: -373.521 Base-Backbone interact. energy: 3.026 local terms energy: -488.697974 where: bonds (distance) C4'-P energy: -114.984 bonds (distance) P-C4' energy: -129.598 flat angles C4'-P-C4' energy: -118.542 flat angles P-C4'-P energy: -91.907 tors. eta vs tors. theta energy: -33.667 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: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -2987.082191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2987.082191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2987.459653 (E_RNA) where: Base-Base interactions energy: -2076.604 where: short stacking energy: -914.827 Base-Backbone interact. energy: -4.570 local terms energy: -906.285648 where: bonds (distance) C4'-P energy: -164.053 bonds (distance) P-C4' energy: -179.267 flat angles C4'-P-C4' energy: -190.839 flat angles P-C4'-P energy: -119.112 tors. eta vs tors. theta energy: -253.014 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: 334 Temperature: 0.950000 Total energy: -2976.051010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2976.051010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2976.303272 (E_RNA) where: Base-Base interactions energy: -2089.152 where: short stacking energy: -905.498 Base-Backbone interact. energy: -4.695 local terms energy: -882.456931 where: bonds (distance) C4'-P energy: -169.167 bonds (distance) P-C4' energy: -165.439 flat angles C4'-P-C4' energy: -179.845 flat angles P-C4'-P energy: -118.081 tors. eta vs tors. theta energy: -249.924 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: 334 Temperature: 1.000000 Total energy: -2788.979309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.979309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.454474 (E_RNA) where: Base-Base interactions energy: -1941.917 where: short stacking energy: -867.145 Base-Backbone interact. energy: 1.844 local terms energy: -849.381436 where: bonds (distance) C4'-P energy: -148.276 bonds (distance) P-C4' energy: -156.265 flat angles C4'-P-C4' energy: -181.377 flat angles P-C4'-P energy: -127.177 tors. eta vs tors. theta energy: -236.287 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: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -2704.324764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.324764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.728876 (E_RNA) where: Base-Base interactions energy: -1867.171 where: short stacking energy: -814.030 Base-Backbone interact. energy: -1.843 local terms energy: -835.715126 where: bonds (distance) C4'-P energy: -153.157 bonds (distance) P-C4' energy: -146.812 flat angles C4'-P-C4' energy: -164.144 flat angles P-C4'-P energy: -129.347 tors. eta vs tors. theta energy: -242.255 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: 5, replica: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -2573.906954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.906954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.750248 (E_RNA) where: Base-Base interactions energy: -1787.871 where: short stacking energy: -770.432 Base-Backbone interact. energy: -1.216 local terms energy: -785.662601 where: bonds (distance) C4'-P energy: -158.636 bonds (distance) P-C4' energy: -137.511 flat angles C4'-P-C4' energy: -169.746 flat angles P-C4'-P energy: -103.955 tors. eta vs tors. theta energy: -215.815 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: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -2393.671486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.671486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.437016 (E_RNA) where: Base-Base interactions energy: -1614.241 where: short stacking energy: -693.222 Base-Backbone interact. energy: -0.903 local terms energy: -779.293038 where: bonds (distance) C4'-P energy: -152.476 bonds (distance) P-C4' energy: -137.753 flat angles C4'-P-C4' energy: -177.642 flat angles P-C4'-P energy: -109.258 tors. eta vs tors. theta energy: -202.164 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: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -2194.291763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.291763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.083820 (E_RNA) where: Base-Base interactions energy: -1551.439 where: short stacking energy: -651.769 Base-Backbone interact. energy: 0.904 local terms energy: -644.549150 where: bonds (distance) C4'-P energy: -124.290 bonds (distance) P-C4' energy: -130.852 flat angles C4'-P-C4' energy: -151.706 flat angles P-C4'-P energy: -85.079 tors. eta vs tors. theta energy: -152.623 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: 334 Temperature: 1.250000 Total energy: -1910.142102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.142102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.843303 (E_RNA) where: Base-Base interactions energy: -1292.984 where: short stacking energy: -572.993 Base-Backbone interact. energy: -4.797 local terms energy: -613.062792 where: bonds (distance) C4'-P energy: -127.248 bonds (distance) P-C4' energy: -128.589 flat angles C4'-P-C4' energy: -144.706 flat angles P-C4'-P energy: -85.675 tors. eta vs tors. theta energy: -126.845 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: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -1604.198674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.198674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.659999 (E_RNA) where: Base-Base interactions energy: -1049.935 where: short stacking energy: -474.812 Base-Backbone interact. energy: -1.104 local terms energy: -562.620039 where: bonds (distance) C4'-P energy: -136.501 bonds (distance) P-C4' energy: -142.024 flat angles C4'-P-C4' energy: -135.175 flat angles P-C4'-P energy: -72.790 tors. eta vs tors. theta energy: -76.131 Dist. restrs. and SS energy: 9.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -1343.824123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.824123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.707449 (E_RNA) where: Base-Base interactions energy: -826.102 where: short stacking energy: -406.206 Base-Backbone interact. energy: -2.494 local terms energy: -516.111887 where: bonds (distance) C4'-P energy: -112.873 bonds (distance) P-C4' energy: -165.624 flat angles C4'-P-C4' energy: -128.093 flat angles P-C4'-P energy: -72.291 tors. eta vs tors. theta energy: -37.230 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: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -2950.269049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2950.269049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2950.605444 (E_RNA) where: Base-Base interactions energy: -2048.785 where: short stacking energy: -870.258 Base-Backbone interact. energy: -5.206 local terms energy: -896.614455 where: bonds (distance) C4'-P energy: -161.151 bonds (distance) P-C4' energy: -168.060 flat angles C4'-P-C4' energy: -187.459 flat angles P-C4'-P energy: -136.154 tors. eta vs tors. theta energy: -243.790 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: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -2898.868356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2898.868356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2899.622710 (E_RNA) where: Base-Base interactions energy: -2033.015 where: short stacking energy: -868.244 Base-Backbone interact. energy: -3.287 local terms energy: -863.320703 where: bonds (distance) C4'-P energy: -157.990 bonds (distance) P-C4' energy: -171.196 flat angles C4'-P-C4' energy: -183.229 flat angles P-C4'-P energy: -116.110 tors. eta vs tors. theta energy: -234.796 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: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -2795.873368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.873368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.396695 (E_RNA) where: Base-Base interactions energy: -1945.439 where: short stacking energy: -850.212 Base-Backbone interact. energy: 0.617 local terms energy: -851.574783 where: bonds (distance) C4'-P energy: -157.553 bonds (distance) P-C4' energy: -158.362 flat angles C4'-P-C4' energy: -183.842 flat angles P-C4'-P energy: -114.148 tors. eta vs tors. theta energy: -237.671 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: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -2581.786626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.786626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.473502 (E_RNA) where: Base-Base interactions energy: -1787.281 where: short stacking energy: -776.982 Base-Backbone interact. energy: -2.006 local terms energy: -793.186177 where: bonds (distance) C4'-P energy: -137.198 bonds (distance) P-C4' energy: -147.011 flat angles C4'-P-C4' energy: -183.841 flat angles P-C4'-P energy: -102.841 tors. eta vs tors. theta energy: -222.295 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: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -2621.825667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.825667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.221454 (E_RNA) where: Base-Base interactions energy: -1829.875 where: short stacking energy: -782.605 Base-Backbone interact. energy: -3.929 local terms energy: -788.417321 where: bonds (distance) C4'-P energy: -151.138 bonds (distance) P-C4' energy: -139.423 flat angles C4'-P-C4' energy: -164.700 flat angles P-C4'-P energy: -110.557 tors. eta vs tors. theta energy: -222.599 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: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -2444.871052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.871052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.370782 (E_RNA) where: Base-Base interactions energy: -1690.663 where: short stacking energy: -731.614 Base-Backbone interact. energy: 0.398 local terms energy: -755.105198 where: bonds (distance) C4'-P energy: -134.575 bonds (distance) P-C4' energy: -141.153 flat angles C4'-P-C4' energy: -179.167 flat angles P-C4'-P energy: -104.219 tors. eta vs tors. theta energy: -195.991 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: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -2206.981701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.981701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.492981 (E_RNA) where: Base-Base interactions energy: -1528.032 where: short stacking energy: -661.150 Base-Backbone interact. energy: -4.355 local terms energy: -676.106289 where: bonds (distance) C4'-P energy: -131.983 bonds (distance) P-C4' energy: -151.769 flat angles C4'-P-C4' energy: -144.266 flat angles P-C4'-P energy: -77.347 tors. eta vs tors. theta energy: -170.742 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: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -1909.281126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.281126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.981359 (E_RNA) where: Base-Base interactions energy: -1276.518 where: short stacking energy: -554.362 Base-Backbone interact. energy: -0.697 local terms energy: -632.766738 where: bonds (distance) C4'-P energy: -120.003 bonds (distance) P-C4' energy: -160.664 flat angles C4'-P-C4' energy: -122.845 flat angles P-C4'-P energy: -99.948 tors. eta vs tors. theta energy: -129.308 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: 9, replica: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1654.629978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.629978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.502622 (E_RNA) where: Base-Base interactions energy: -1100.290 where: short stacking energy: -481.373 Base-Backbone interact. energy: 4.043 local terms energy: -559.255662 where: bonds (distance) C4'-P energy: -146.074 bonds (distance) P-C4' energy: -119.163 flat angles C4'-P-C4' energy: -144.065 flat angles P-C4'-P energy: -45.808 tors. eta vs tors. theta energy: -104.146 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: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -1397.073749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.073749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.595773 (E_RNA) where: Base-Base interactions energy: -902.727 where: short stacking energy: -422.190 Base-Backbone interact. energy: 7.612 local terms energy: -502.480778 where: bonds (distance) C4'-P energy: -122.415 bonds (distance) P-C4' energy: -115.255 flat angles C4'-P-C4' energy: -132.132 flat angles P-C4'-P energy: -76.943 tors. eta vs tors. theta energy: -55.736 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: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -2979.839313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2979.839313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2980.487587 (E_RNA) where: Base-Base interactions energy: -2046.883 where: short stacking energy: -891.503 Base-Backbone interact. energy: -0.271 local terms energy: -933.334016 where: bonds (distance) C4'-P energy: -172.082 bonds (distance) P-C4' energy: -177.705 flat angles C4'-P-C4' energy: -195.523 flat angles P-C4'-P energy: -131.773 tors. eta vs tors. theta energy: -256.252 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: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -2901.635438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2901.635438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2901.987076 (E_RNA) where: Base-Base interactions energy: -2030.807 where: short stacking energy: -861.488 Base-Backbone interact. energy: -2.280 local terms energy: -868.900675 where: bonds (distance) C4'-P energy: -158.160 bonds (distance) P-C4' energy: -164.430 flat angles C4'-P-C4' energy: -186.294 flat angles P-C4'-P energy: -122.770 tors. eta vs tors. theta energy: -237.247 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: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -2816.580136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.580136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.769941 (E_RNA) where: Base-Base interactions energy: -1943.501 where: short stacking energy: -846.170 Base-Backbone interact. energy: -1.396 local terms energy: -871.872370 where: bonds (distance) C4'-P energy: -160.132 bonds (distance) P-C4' energy: -167.067 flat angles C4'-P-C4' energy: -186.612 flat angles P-C4'-P energy: -126.257 tors. eta vs tors. theta energy: -231.804 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -2633.805020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.805020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.013724 (E_RNA) where: Base-Base interactions energy: -1798.338 where: short stacking energy: -779.197 Base-Backbone interact. energy: -2.058 local terms energy: -833.618311 where: bonds (distance) C4'-P energy: -159.147 bonds (distance) P-C4' energy: -157.906 flat angles C4'-P-C4' energy: -179.567 flat angles P-C4'-P energy: -123.451 tors. eta vs tors. theta energy: -213.547 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: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -2588.235328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.235328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.029357 (E_RNA) where: Base-Base interactions energy: -1808.491 where: short stacking energy: -769.707 Base-Backbone interact. energy: -0.947 local terms energy: -779.591372 where: bonds (distance) C4'-P energy: -139.349 bonds (distance) P-C4' energy: -146.936 flat angles C4'-P-C4' energy: -170.628 flat angles P-C4'-P energy: -88.809 tors. eta vs tors. theta energy: -233.868 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: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -2432.172092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.172092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.855158 (E_RNA) where: Base-Base interactions energy: -1695.490 where: short stacking energy: -754.908 Base-Backbone interact. energy: -1.165 local terms energy: -736.199470 where: bonds (distance) C4'-P energy: -127.935 bonds (distance) P-C4' energy: -131.384 flat angles C4'-P-C4' energy: -171.531 flat angles P-C4'-P energy: -103.193 tors. eta vs tors. theta energy: -202.156 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: 336 Temperature: 1.200000 Total energy: -2200.715327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.715327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.290325 (E_RNA) where: Base-Base interactions energy: -1525.829 where: short stacking energy: -676.167 Base-Backbone interact. energy: -1.995 local terms energy: -673.465477 where: bonds (distance) C4'-P energy: -118.513 bonds (distance) P-C4' energy: -137.876 flat angles C4'-P-C4' energy: -151.237 flat angles P-C4'-P energy: -102.025 tors. eta vs tors. theta energy: -163.814 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: 336 Temperature: 1.250000 Total energy: -1796.606964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.606964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.942903 (E_RNA) where: Base-Base interactions energy: -1164.604 where: short stacking energy: -511.517 Base-Backbone interact. energy: 2.013 local terms energy: -634.352079 where: bonds (distance) C4'-P energy: -131.299 bonds (distance) P-C4' energy: -150.607 flat angles C4'-P-C4' energy: -157.442 flat angles P-C4'-P energy: -90.591 tors. eta vs tors. theta energy: -104.413 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: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1641.330702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.330702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.379599 (E_RNA) where: Base-Base interactions energy: -1081.813 where: short stacking energy: -485.456 Base-Backbone interact. energy: 1.137 local terms energy: -562.703086 where: bonds (distance) C4'-P energy: -137.512 bonds (distance) P-C4' energy: -118.944 flat angles C4'-P-C4' energy: -128.738 flat angles P-C4'-P energy: -94.217 tors. eta vs tors. theta energy: -83.292 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1370.947473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.947473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.628989 (E_RNA) where: Base-Base interactions energy: -834.235 where: short stacking energy: -373.208 Base-Backbone interact. energy: 0.330 local terms energy: -537.724547 where: bonds (distance) C4'-P energy: -118.620 bonds (distance) P-C4' energy: -125.851 flat angles C4'-P-C4' energy: -154.672 flat angles P-C4'-P energy: -88.896 tors. eta vs tors. theta energy: -49.686 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: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -2997.787684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2997.787684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2998.232669 (E_RNA) where: Base-Base interactions energy: -2070.620 where: short stacking energy: -911.834 Base-Backbone interact. energy: -1.425 local terms energy: -926.187209 where: bonds (distance) C4'-P energy: -153.482 bonds (distance) P-C4' energy: -159.886 flat angles C4'-P-C4' energy: -204.840 flat angles P-C4'-P energy: -142.772 tors. eta vs tors. theta energy: -265.208 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: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -2911.367386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2911.367386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2911.716063 (E_RNA) where: Base-Base interactions energy: -2052.353 where: short stacking energy: -856.418 Base-Backbone interact. energy: -2.564 local terms energy: -856.799150 where: bonds (distance) C4'-P energy: -160.258 bonds (distance) P-C4' energy: -168.190 flat angles C4'-P-C4' energy: -181.065 flat angles P-C4'-P energy: -120.970 tors. eta vs tors. theta energy: -226.316 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: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -2794.452359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.452359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.626945 (E_RNA) where: Base-Base interactions energy: -1946.786 where: short stacking energy: -850.085 Base-Backbone interact. energy: -2.265 local terms energy: -845.576076 where: bonds (distance) C4'-P energy: -138.671 bonds (distance) P-C4' energy: -148.471 flat angles C4'-P-C4' energy: -184.657 flat angles P-C4'-P energy: -137.651 tors. eta vs tors. theta energy: -236.127 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: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -2661.620079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.620079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2662.155808 (E_RNA) where: Base-Base interactions energy: -1828.984 where: short stacking energy: -824.593 Base-Backbone interact. energy: -0.161 local terms energy: -833.010227 where: bonds (distance) C4'-P energy: -130.233 bonds (distance) P-C4' energy: -152.742 flat angles C4'-P-C4' energy: -186.156 flat angles P-C4'-P energy: -126.188 tors. eta vs tors. theta energy: -237.690 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: 337 Temperature: 1.100000 Total energy: -2586.370311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.370311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.915865 (E_RNA) where: Base-Base interactions energy: -1836.669 where: short stacking energy: -789.677 Base-Backbone interact. energy: 5.803 local terms energy: -756.049807 where: bonds (distance) C4'-P energy: -130.414 bonds (distance) P-C4' energy: -119.400 flat angles C4'-P-C4' energy: -175.242 flat angles P-C4'-P energy: -112.680 tors. eta vs tors. theta energy: -218.313 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: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -2450.714974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.714974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.327509 (E_RNA) where: Base-Base interactions energy: -1684.449 where: short stacking energy: -731.154 Base-Backbone interact. energy: -1.376 local terms energy: -765.502959 where: bonds (distance) C4'-P energy: -146.529 bonds (distance) P-C4' energy: -143.864 flat angles C4'-P-C4' energy: -166.625 flat angles P-C4'-P energy: -100.148 tors. eta vs tors. theta energy: -208.337 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: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -2170.734195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.734195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.150619 (E_RNA) where: Base-Base interactions energy: -1472.943 where: short stacking energy: -611.748 Base-Backbone interact. energy: -0.022 local terms energy: -698.184798 where: bonds (distance) C4'-P energy: -145.173 bonds (distance) P-C4' energy: -152.775 flat angles C4'-P-C4' energy: -158.344 flat angles P-C4'-P energy: -94.188 tors. eta vs tors. theta energy: -147.705 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: 337 Temperature: 1.250000 Total energy: -1875.422701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.422701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.089895 (E_RNA) where: Base-Base interactions energy: -1254.490 where: short stacking energy: -567.208 Base-Backbone interact. energy: -0.441 local terms energy: -621.159100 where: bonds (distance) C4'-P energy: -132.577 bonds (distance) P-C4' energy: -138.591 flat angles C4'-P-C4' energy: -120.294 flat angles P-C4'-P energy: -85.790 tors. eta vs tors. theta energy: -143.906 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: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -1697.305259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.305259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.897299 (E_RNA) where: Base-Base interactions energy: -1117.007 where: short stacking energy: -509.412 Base-Backbone interact. energy: -2.197 local terms energy: -578.693957 where: bonds (distance) C4'-P energy: -134.325 bonds (distance) P-C4' energy: -146.180 flat angles C4'-P-C4' energy: -105.773 flat angles P-C4'-P energy: -103.679 tors. eta vs tors. theta energy: -88.737 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: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1340.790825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.790825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.115302 (E_RNA) where: Base-Base interactions energy: -795.077 where: short stacking energy: -399.239 Base-Backbone interact. energy: 2.617 local terms energy: -549.654779 where: bonds (distance) C4'-P energy: -115.389 bonds (distance) P-C4' energy: -153.892 flat angles C4'-P-C4' energy: -130.800 flat angles P-C4'-P energy: -81.894 tors. eta vs tors. theta energy: -67.680 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -3002.463234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3002.463234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3002.957395 (E_RNA) where: Base-Base interactions energy: -2091.625 where: short stacking energy: -912.270 Base-Backbone interact. energy: -3.761 local terms energy: -907.571300 where: bonds (distance) C4'-P energy: -171.477 bonds (distance) P-C4' energy: -179.839 flat angles C4'-P-C4' energy: -192.013 flat angles P-C4'-P energy: -112.492 tors. eta vs tors. theta energy: -251.750 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: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -2918.264084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2918.264084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2918.574395 (E_RNA) where: Base-Base interactions energy: -2057.445 where: short stacking energy: -863.511 Base-Backbone interact. energy: 1.339 local terms energy: -862.468033 where: bonds (distance) C4'-P energy: -170.347 bonds (distance) P-C4' energy: -161.589 flat angles C4'-P-C4' energy: -178.469 flat angles P-C4'-P energy: -114.330 tors. eta vs tors. theta energy: -237.733 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: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -2793.422378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.422378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.740378 (E_RNA) where: Base-Base interactions energy: -1966.281 where: short stacking energy: -868.156 Base-Backbone interact. energy: 0.442 local terms energy: -827.900853 where: bonds (distance) C4'-P energy: -145.084 bonds (distance) P-C4' energy: -156.378 flat angles C4'-P-C4' energy: -179.899 flat angles P-C4'-P energy: -115.486 tors. eta vs tors. theta energy: -231.055 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: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -2632.775842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.775842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.274297 (E_RNA) where: Base-Base interactions energy: -1788.526 where: short stacking energy: -768.846 Base-Backbone interact. energy: -1.834 local terms energy: -842.915061 where: bonds (distance) C4'-P energy: -156.604 bonds (distance) P-C4' energy: -155.940 flat angles C4'-P-C4' energy: -190.924 flat angles P-C4'-P energy: -114.731 tors. eta vs tors. theta energy: -224.716 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: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -2593.314933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.314933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.759710 (E_RNA) where: Base-Base interactions energy: -1773.829 where: short stacking energy: -787.404 Base-Backbone interact. energy: -0.161 local terms energy: -819.769516 where: bonds (distance) C4'-P energy: -144.797 bonds (distance) P-C4' energy: -154.225 flat angles C4'-P-C4' energy: -194.193 flat angles P-C4'-P energy: -105.789 tors. eta vs tors. theta energy: -220.766 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: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -2451.927997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.927997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.489506 (E_RNA) where: Base-Base interactions energy: -1679.929 where: short stacking energy: -716.220 Base-Backbone interact. energy: -1.461 local terms energy: -772.100072 where: bonds (distance) C4'-P energy: -143.736 bonds (distance) P-C4' energy: -144.879 flat angles C4'-P-C4' energy: -182.268 flat angles P-C4'-P energy: -112.044 tors. eta vs tors. theta energy: -189.173 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: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -2202.269954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.269954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.223436 (E_RNA) where: Base-Base interactions energy: -1487.293 where: short stacking energy: -641.619 Base-Backbone interact. energy: 0.778 local terms energy: -716.708280 where: bonds (distance) C4'-P energy: -124.808 bonds (distance) P-C4' energy: -145.161 flat angles C4'-P-C4' energy: -166.229 flat angles P-C4'-P energy: -112.722 tors. eta vs tors. theta energy: -167.788 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: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1801.575489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.575489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.312106 (E_RNA) where: Base-Base interactions energy: -1200.460 where: short stacking energy: -551.765 Base-Backbone interact. energy: -4.252 local terms energy: -597.600160 where: bonds (distance) C4'-P energy: -132.168 bonds (distance) P-C4' energy: -132.931 flat angles C4'-P-C4' energy: -149.480 flat angles P-C4'-P energy: -88.524 tors. eta vs tors. theta energy: -94.497 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: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1654.022939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.022939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.380681 (E_RNA) where: Base-Base interactions energy: -1059.081 where: short stacking energy: -492.655 Base-Backbone interact. energy: -1.885 local terms energy: -593.414647 where: bonds (distance) C4'-P energy: -128.426 bonds (distance) P-C4' energy: -137.049 flat angles C4'-P-C4' energy: -119.547 flat angles P-C4'-P energy: -101.243 tors. eta vs tors. theta energy: -107.151 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: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -1304.330088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.330088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.019470 (E_RNA) where: Base-Base interactions energy: -806.347 where: short stacking energy: -395.659 Base-Backbone interact. energy: 4.537 local terms energy: -503.209844 where: bonds (distance) C4'-P energy: -123.854 bonds (distance) P-C4' energy: -127.480 flat angles C4'-P-C4' energy: -112.411 flat angles P-C4'-P energy: -98.676 tors. eta vs tors. theta energy: -40.789 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: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -2977.584730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2977.584730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2978.385355 (E_RNA) where: Base-Base interactions energy: -2084.165 where: short stacking energy: -877.823 Base-Backbone interact. energy: -6.931 local terms energy: -887.289983 where: bonds (distance) C4'-P energy: -155.580 bonds (distance) P-C4' energy: -164.398 flat angles C4'-P-C4' energy: -185.305 flat angles P-C4'-P energy: -131.024 tors. eta vs tors. theta energy: -250.983 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: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -2871.467803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2871.467803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2871.839025 (E_RNA) where: Base-Base interactions energy: -2024.672 where: short stacking energy: -830.205 Base-Backbone interact. energy: -4.184 local terms energy: -842.982609 where: bonds (distance) C4'-P energy: -160.638 bonds (distance) P-C4' energy: -158.271 flat angles C4'-P-C4' energy: -179.171 flat angles P-C4'-P energy: -131.607 tors. eta vs tors. theta energy: -213.296 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: 339 Temperature: 1.000000 Total energy: -2811.252927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2811.252927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2811.476869 (E_RNA) where: Base-Base interactions energy: -1961.072 where: short stacking energy: -843.039 Base-Backbone interact. energy: 2.605 local terms energy: -853.009454 where: bonds (distance) C4'-P energy: -153.109 bonds (distance) P-C4' energy: -154.153 flat angles C4'-P-C4' energy: -183.786 flat angles P-C4'-P energy: -130.131 tors. eta vs tors. theta energy: -231.830 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: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -2620.813016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.813016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.038752 (E_RNA) where: Base-Base interactions energy: -1827.921 where: short stacking energy: -805.123 Base-Backbone interact. energy: 0.484 local terms energy: -793.601676 where: bonds (distance) C4'-P energy: -144.172 bonds (distance) P-C4' energy: -143.303 flat angles C4'-P-C4' energy: -180.849 flat angles P-C4'-P energy: -121.029 tors. eta vs tors. theta energy: -204.249 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: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -2553.372001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.372001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.604200 (E_RNA) where: Base-Base interactions energy: -1748.973 where: short stacking energy: -756.724 Base-Backbone interact. energy: -2.666 local terms energy: -801.965101 where: bonds (distance) C4'-P energy: -148.293 bonds (distance) P-C4' energy: -149.412 flat angles C4'-P-C4' energy: -164.369 flat angles P-C4'-P energy: -118.720 tors. eta vs tors. theta energy: -221.172 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: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -2528.722469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.722469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.936201 (E_RNA) where: Base-Base interactions energy: -1754.022 where: short stacking energy: -755.326 Base-Backbone interact. energy: -1.873 local terms energy: -773.041759 where: bonds (distance) C4'-P energy: -159.859 bonds (distance) P-C4' energy: -127.898 flat angles C4'-P-C4' energy: -162.958 flat angles P-C4'-P energy: -110.050 tors. eta vs tors. theta energy: -212.278 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: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -2228.864759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.864759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.120615 (E_RNA) where: Base-Base interactions energy: -1550.546 where: short stacking energy: -653.591 Base-Backbone interact. energy: -1.157 local terms energy: -677.417261 where: bonds (distance) C4'-P energy: -133.417 bonds (distance) P-C4' energy: -132.044 flat angles C4'-P-C4' energy: -153.691 flat angles P-C4'-P energy: -100.559 tors. eta vs tors. theta energy: -157.706 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: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1824.488270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.488270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.828551 (E_RNA) where: Base-Base interactions energy: -1219.365 where: short stacking energy: -548.596 Base-Backbone interact. energy: -0.503 local terms energy: -605.960003 where: bonds (distance) C4'-P energy: -142.136 bonds (distance) P-C4' energy: -139.551 flat angles C4'-P-C4' energy: -122.857 flat angles P-C4'-P energy: -73.366 tors. eta vs tors. theta energy: -128.050 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -1568.293623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.293623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.784895 (E_RNA) where: Base-Base interactions energy: -1000.036 where: short stacking energy: -449.289 Base-Backbone interact. energy: 0.221 local terms energy: -571.970360 where: bonds (distance) C4'-P energy: -139.921 bonds (distance) P-C4' energy: -136.739 flat angles C4'-P-C4' energy: -144.089 flat angles P-C4'-P energy: -84.480 tors. eta vs tors. theta energy: -66.741 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1399.015404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.015404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.899616 (E_RNA) where: Base-Base interactions energy: -874.513 where: short stacking energy: -400.288 Base-Backbone interact. energy: -5.019 local terms energy: -520.367660 where: bonds (distance) C4'-P energy: -121.956 bonds (distance) P-C4' energy: -138.586 flat angles C4'-P-C4' energy: -137.725 flat angles P-C4'-P energy: -77.570 tors. eta vs tors. theta energy: -44.531 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: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -3021.472045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3021.472045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3021.957436 (E_RNA) where: Base-Base interactions energy: -2116.286 where: short stacking energy: -937.367 Base-Backbone interact. energy: -6.462 local terms energy: -899.209570 where: bonds (distance) C4'-P energy: -168.711 bonds (distance) P-C4' energy: -158.230 flat angles C4'-P-C4' energy: -198.220 flat angles P-C4'-P energy: -117.122 tors. eta vs tors. theta energy: -256.927 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: 2, replica: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -2895.649004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2895.649004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2895.900195 (E_RNA) where: Base-Base interactions energy: -2039.329 where: short stacking energy: -877.652 Base-Backbone interact. energy: -2.559 local terms energy: -854.012066 where: bonds (distance) C4'-P energy: -154.787 bonds (distance) P-C4' energy: -162.106 flat angles C4'-P-C4' energy: -190.339 flat angles P-C4'-P energy: -109.702 tors. eta vs tors. theta energy: -237.079 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: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -2790.423411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.423411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.731044 (E_RNA) where: Base-Base interactions energy: -1968.424 where: short stacking energy: -834.411 Base-Backbone interact. energy: -2.674 local terms energy: -819.633223 where: bonds (distance) C4'-P energy: -156.219 bonds (distance) P-C4' energy: -147.096 flat angles C4'-P-C4' energy: -188.215 flat angles P-C4'-P energy: -109.631 tors. eta vs tors. theta energy: -218.472 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: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -2618.462393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.462393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.018862 (E_RNA) where: Base-Base interactions energy: -1806.108 where: short stacking energy: -803.773 Base-Backbone interact. energy: -1.409 local terms energy: -811.501853 where: bonds (distance) C4'-P energy: -139.971 bonds (distance) P-C4' energy: -143.455 flat angles C4'-P-C4' energy: -195.320 flat angles P-C4'-P energy: -113.477 tors. eta vs tors. theta energy: -219.279 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: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -2560.575784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.575784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.043032 (E_RNA) where: Base-Base interactions energy: -1748.518 where: short stacking energy: -796.927 Base-Backbone interact. energy: -3.047 local terms energy: -809.478415 where: bonds (distance) C4'-P energy: -136.245 bonds (distance) P-C4' energy: -143.481 flat angles C4'-P-C4' energy: -188.029 flat angles P-C4'-P energy: -116.387 tors. eta vs tors. theta energy: -225.338 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: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -2467.965224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.965224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.645698 (E_RNA) where: Base-Base interactions energy: -1721.989 where: short stacking energy: -727.759 Base-Backbone interact. energy: -0.757 local terms energy: -745.900330 where: bonds (distance) C4'-P energy: -140.307 bonds (distance) P-C4' energy: -134.650 flat angles C4'-P-C4' energy: -165.369 flat angles P-C4'-P energy: -114.142 tors. eta vs tors. theta energy: -191.432 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: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -2208.688566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.688566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.979059 (E_RNA) where: Base-Base interactions energy: -1532.504 where: short stacking energy: -624.136 Base-Backbone interact. energy: -3.706 local terms energy: -672.769538 where: bonds (distance) C4'-P energy: -130.204 bonds (distance) P-C4' energy: -149.446 flat angles C4'-P-C4' energy: -153.679 flat angles P-C4'-P energy: -91.174 tors. eta vs tors. theta energy: -148.267 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: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1886.315260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.315260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.924789 (E_RNA) where: Base-Base interactions energy: -1251.903 where: short stacking energy: -566.561 Base-Backbone interact. energy: -1.413 local terms energy: -633.608443 where: bonds (distance) C4'-P energy: -132.743 bonds (distance) P-C4' energy: -136.587 flat angles C4'-P-C4' energy: -134.592 flat angles P-C4'-P energy: -90.734 tors. eta vs tors. theta energy: -138.953 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: 9, replica: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -1589.856696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.856696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.533250 (E_RNA) where: Base-Base interactions energy: -1048.129 where: short stacking energy: -478.219 Base-Backbone interact. energy: -2.095 local terms energy: -543.308480 where: bonds (distance) C4'-P energy: -91.011 bonds (distance) P-C4' energy: -154.793 flat angles C4'-P-C4' energy: -119.333 flat angles P-C4'-P energy: -88.363 tors. eta vs tors. theta energy: -89.809 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1353.662909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.662909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.495769 (E_RNA) where: Base-Base interactions energy: -869.617 where: short stacking energy: -387.920 Base-Backbone interact. energy: -0.362 local terms energy: -484.516791 where: bonds (distance) C4'-P energy: -125.392 bonds (distance) P-C4' energy: -122.170 flat angles C4'-P-C4' energy: -125.606 flat angles P-C4'-P energy: -64.723 tors. eta vs tors. theta energy: -46.625 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: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -2993.183781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2993.183781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2993.607742 (E_RNA) where: Base-Base interactions energy: -2075.366 where: short stacking energy: -913.565 Base-Backbone interact. energy: 3.277 local terms energy: -921.518462 where: bonds (distance) C4'-P energy: -164.705 bonds (distance) P-C4' energy: -164.899 flat angles C4'-P-C4' energy: -196.271 flat angles P-C4'-P energy: -133.928 tors. eta vs tors. theta energy: -261.715 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: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -2931.308794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2931.308794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2931.668133 (E_RNA) where: Base-Base interactions energy: -2018.580 where: short stacking energy: -878.328 Base-Backbone interact. energy: -1.394 local terms energy: -911.694256 where: bonds (distance) C4'-P energy: -171.048 bonds (distance) P-C4' energy: -164.704 flat angles C4'-P-C4' energy: -189.468 flat angles P-C4'-P energy: -135.802 tors. eta vs tors. theta energy: -250.673 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: 341 Temperature: 1.000000 Total energy: -2816.589741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.589741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.351533 (E_RNA) where: Base-Base interactions energy: -1984.355 where: short stacking energy: -849.679 Base-Backbone interact. energy: 1.564 local terms energy: -834.560582 where: bonds (distance) C4'-P energy: -132.071 bonds (distance) P-C4' energy: -163.119 flat angles C4'-P-C4' energy: -194.178 flat angles P-C4'-P energy: -112.342 tors. eta vs tors. theta energy: -232.850 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: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -2646.421957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.421957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.885545 (E_RNA) where: Base-Base interactions energy: -1816.875 where: short stacking energy: -798.503 Base-Backbone interact. energy: 0.393 local terms energy: -830.403573 where: bonds (distance) C4'-P energy: -139.511 bonds (distance) P-C4' energy: -161.993 flat angles C4'-P-C4' energy: -185.520 flat angles P-C4'-P energy: -106.162 tors. eta vs tors. theta energy: -237.218 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: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -2613.808411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.808411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.126502 (E_RNA) where: Base-Base interactions energy: -1801.907 where: short stacking energy: -790.328 Base-Backbone interact. energy: 0.210 local terms energy: -812.429640 where: bonds (distance) C4'-P energy: -141.579 bonds (distance) P-C4' energy: -153.557 flat angles C4'-P-C4' energy: -184.336 flat angles P-C4'-P energy: -116.046 tors. eta vs tors. theta energy: -216.910 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: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -2483.294943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.294943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.345745 (E_RNA) where: Base-Base interactions energy: -1718.281 where: short stacking energy: -731.826 Base-Backbone interact. energy: -2.900 local terms energy: -763.164298 where: bonds (distance) C4'-P energy: -149.187 bonds (distance) P-C4' energy: -142.019 flat angles C4'-P-C4' energy: -167.695 flat angles P-C4'-P energy: -107.338 tors. eta vs tors. theta energy: -196.926 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: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -2224.375953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.375953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.073398 (E_RNA) where: Base-Base interactions energy: -1508.980 where: short stacking energy: -655.490 Base-Backbone interact. energy: -3.098 local terms energy: -712.995241 where: bonds (distance) C4'-P energy: -138.827 bonds (distance) P-C4' energy: -147.013 flat angles C4'-P-C4' energy: -163.146 flat angles P-C4'-P energy: -99.880 tors. eta vs tors. theta energy: -164.129 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: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -1845.228949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.228949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.050056 (E_RNA) where: Base-Base interactions energy: -1168.664 where: short stacking energy: -535.177 Base-Backbone interact. energy: -1.811 local terms energy: -676.575151 where: bonds (distance) C4'-P energy: -133.750 bonds (distance) P-C4' energy: -162.633 flat angles C4'-P-C4' energy: -156.858 flat angles P-C4'-P energy: -115.139 tors. eta vs tors. theta energy: -108.195 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: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -1771.292944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.292944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.419007 (E_RNA) where: Base-Base interactions energy: -1163.976 where: short stacking energy: -521.386 Base-Backbone interact. energy: 3.606 local terms energy: -612.048917 where: bonds (distance) C4'-P energy: -129.177 bonds (distance) P-C4' energy: -115.371 flat angles C4'-P-C4' energy: -156.533 flat angles P-C4'-P energy: -102.424 tors. eta vs tors. theta energy: -108.544 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: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -1326.428567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.428567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.569234 (E_RNA) where: Base-Base interactions energy: -812.133 where: short stacking energy: -378.832 Base-Backbone interact. energy: -1.438 local terms energy: -513.998834 where: bonds (distance) C4'-P energy: -133.019 bonds (distance) P-C4' energy: -134.490 flat angles C4'-P-C4' energy: -117.832 flat angles P-C4'-P energy: -69.456 tors. eta vs tors. theta energy: -59.203 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: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -2955.326782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2955.326782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2955.738877 (E_RNA) where: Base-Base interactions energy: -2078.563 where: short stacking energy: -879.374 Base-Backbone interact. energy: 1.547 local terms energy: -878.723180 where: bonds (distance) C4'-P energy: -154.538 bonds (distance) P-C4' energy: -180.051 flat angles C4'-P-C4' energy: -188.859 flat angles P-C4'-P energy: -121.131 tors. eta vs tors. theta energy: -234.144 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: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -2941.455727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2941.455727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2941.982069 (E_RNA) where: Base-Base interactions energy: -2023.888 where: short stacking energy: -910.080 Base-Backbone interact. energy: -2.300 local terms energy: -915.793533 where: bonds (distance) C4'-P energy: -152.524 bonds (distance) P-C4' energy: -172.089 flat angles C4'-P-C4' energy: -195.554 flat angles P-C4'-P energy: -138.767 tors. eta vs tors. theta energy: -256.860 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: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -2805.821687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2805.821687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.478309 (E_RNA) where: Base-Base interactions energy: -1934.335 where: short stacking energy: -855.197 Base-Backbone interact. energy: -7.040 local terms energy: -865.103072 where: bonds (distance) C4'-P energy: -153.461 bonds (distance) P-C4' energy: -162.205 flat angles C4'-P-C4' energy: -177.815 flat angles P-C4'-P energy: -123.551 tors. eta vs tors. theta energy: -248.072 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: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -2626.054240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.054240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.307432 (E_RNA) where: Base-Base interactions energy: -1816.111 where: short stacking energy: -809.719 Base-Backbone interact. energy: -0.562 local terms energy: -809.634702 where: bonds (distance) C4'-P energy: -145.601 bonds (distance) P-C4' energy: -143.342 flat angles C4'-P-C4' energy: -177.288 flat angles P-C4'-P energy: -125.593 tors. eta vs tors. theta energy: -217.810 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -2575.971546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.971546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.245086 (E_RNA) where: Base-Base interactions energy: -1769.401 where: short stacking energy: -795.337 Base-Backbone interact. energy: -3.198 local terms energy: -803.646293 where: bonds (distance) C4'-P energy: -152.201 bonds (distance) P-C4' energy: -152.572 flat angles C4'-P-C4' energy: -168.514 flat angles P-C4'-P energy: -112.021 tors. eta vs tors. theta energy: -218.338 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: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -2479.495380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.495380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.278576 (E_RNA) where: Base-Base interactions energy: -1724.888 where: short stacking energy: -717.907 Base-Backbone interact. energy: -4.935 local terms energy: -750.455655 where: bonds (distance) C4'-P energy: -134.371 bonds (distance) P-C4' energy: -157.336 flat angles C4'-P-C4' energy: -168.702 flat angles P-C4'-P energy: -95.387 tors. eta vs tors. theta energy: -194.660 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: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -2250.584871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.584871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.347059 (E_RNA) where: Base-Base interactions energy: -1552.371 where: short stacking energy: -672.055 Base-Backbone interact. energy: -3.830 local terms energy: -695.146884 where: bonds (distance) C4'-P energy: -133.928 bonds (distance) P-C4' energy: -146.268 flat angles C4'-P-C4' energy: -160.118 flat angles P-C4'-P energy: -93.032 tors. eta vs tors. theta energy: -161.801 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: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1866.501973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.501973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.786609 (E_RNA) where: Base-Base interactions energy: -1213.009 where: short stacking energy: -552.143 Base-Backbone interact. energy: -3.622 local terms energy: -651.156246 where: bonds (distance) C4'-P energy: -129.812 bonds (distance) P-C4' energy: -163.025 flat angles C4'-P-C4' energy: -144.741 flat angles P-C4'-P energy: -85.201 tors. eta vs tors. theta energy: -128.378 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -1704.667843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.667843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.407580 (E_RNA) where: Base-Base interactions energy: -1111.311 where: short stacking energy: -462.584 Base-Backbone interact. energy: 2.274 local terms energy: -596.370773 where: bonds (distance) C4'-P energy: -135.046 bonds (distance) P-C4' energy: -140.781 flat angles C4'-P-C4' energy: -144.629 flat angles P-C4'-P energy: -81.510 tors. eta vs tors. theta energy: -94.405 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: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -1327.973051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.973051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.561382 (E_RNA) where: Base-Base interactions energy: -835.964 where: short stacking energy: -397.811 Base-Backbone interact. energy: 5.191 local terms energy: -497.788409 where: bonds (distance) C4'-P energy: -97.881 bonds (distance) P-C4' energy: -142.218 flat angles C4'-P-C4' energy: -138.126 flat angles P-C4'-P energy: -66.086 tors. eta vs tors. theta energy: -53.478 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: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -2958.457626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2958.457626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2958.811189 (E_RNA) where: Base-Base interactions energy: -2056.314 where: short stacking energy: -858.110 Base-Backbone interact. energy: 0.388 local terms energy: -902.885083 where: bonds (distance) C4'-P energy: -170.527 bonds (distance) P-C4' energy: -173.082 flat angles C4'-P-C4' energy: -194.378 flat angles P-C4'-P energy: -127.480 tors. eta vs tors. theta energy: -237.419 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: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -2907.674435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.674435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2908.301092 (E_RNA) where: Base-Base interactions energy: -2034.870 where: short stacking energy: -881.814 Base-Backbone interact. energy: -2.080 local terms energy: -871.351576 where: bonds (distance) C4'-P energy: -152.533 bonds (distance) P-C4' energy: -175.038 flat angles C4'-P-C4' energy: -177.303 flat angles P-C4'-P energy: -112.411 tors. eta vs tors. theta energy: -254.066 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: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -2805.233579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2805.233579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.494743 (E_RNA) where: Base-Base interactions energy: -1969.698 where: short stacking energy: -854.368 Base-Backbone interact. energy: -4.776 local terms energy: -831.020569 where: bonds (distance) C4'-P energy: -136.359 bonds (distance) P-C4' energy: -159.961 flat angles C4'-P-C4' energy: -190.772 flat angles P-C4'-P energy: -116.266 tors. eta vs tors. theta energy: -227.664 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: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -2629.429381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.429381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.955765 (E_RNA) where: Base-Base interactions energy: -1819.884 where: short stacking energy: -799.348 Base-Backbone interact. energy: 2.486 local terms energy: -812.557667 where: bonds (distance) C4'-P energy: -141.504 bonds (distance) P-C4' energy: -158.147 flat angles C4'-P-C4' energy: -177.696 flat angles P-C4'-P energy: -114.224 tors. eta vs tors. theta energy: -220.986 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: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -2567.978905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.978905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.612489 (E_RNA) where: Base-Base interactions energy: -1770.298 where: short stacking energy: -785.961 Base-Backbone interact. energy: -4.173 local terms energy: -794.142343 where: bonds (distance) C4'-P energy: -150.281 bonds (distance) P-C4' energy: -149.382 flat angles C4'-P-C4' energy: -173.820 flat angles P-C4'-P energy: -102.747 tors. eta vs tors. theta energy: -217.912 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: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -2443.063079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.063079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.038184 (E_RNA) where: Base-Base interactions energy: -1678.970 where: short stacking energy: -723.332 Base-Backbone interact. energy: 1.120 local terms energy: -766.188656 where: bonds (distance) C4'-P energy: -141.314 bonds (distance) P-C4' energy: -143.838 flat angles C4'-P-C4' energy: -166.516 flat angles P-C4'-P energy: -114.279 tors. eta vs tors. theta energy: -200.242 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: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -2286.619130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.619130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.192714 (E_RNA) where: Base-Base interactions energy: -1567.286 where: short stacking energy: -700.732 Base-Backbone interact. energy: 0.993 local terms energy: -720.899397 where: bonds (distance) C4'-P energy: -140.440 bonds (distance) P-C4' energy: -154.182 flat angles C4'-P-C4' energy: -158.701 flat angles P-C4'-P energy: -86.895 tors. eta vs tors. theta energy: -180.681 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: 343 Temperature: 1.250000 Total energy: -1790.624715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.624715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.615458 (E_RNA) where: Base-Base interactions energy: -1143.029 where: short stacking energy: -531.895 Base-Backbone interact. energy: -5.901 local terms energy: -642.685463 where: bonds (distance) C4'-P energy: -134.638 bonds (distance) P-C4' energy: -153.881 flat angles C4'-P-C4' energy: -145.239 flat angles P-C4'-P energy: -82.428 tors. eta vs tors. theta energy: -126.499 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: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -1647.415506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.415506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.134527 (E_RNA) where: Base-Base interactions energy: -1066.968 where: short stacking energy: -469.425 Base-Backbone interact. energy: 0.736 local terms energy: -581.902862 where: bonds (distance) C4'-P energy: -139.537 bonds (distance) P-C4' energy: -132.576 flat angles C4'-P-C4' energy: -135.772 flat angles P-C4'-P energy: -85.179 tors. eta vs tors. theta energy: -88.838 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: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -1384.332504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.332504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.620821 (E_RNA) where: Base-Base interactions energy: -872.929 where: short stacking energy: -403.703 Base-Backbone interact. energy: -1.726 local terms energy: -510.965833 where: bonds (distance) C4'-P energy: -124.988 bonds (distance) P-C4' energy: -126.228 flat angles C4'-P-C4' energy: -130.633 flat angles P-C4'-P energy: -76.095 tors. eta vs tors. theta energy: -53.022 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: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -2978.114207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2978.114207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2978.616392 (E_RNA) where: Base-Base interactions energy: -2063.654 where: short stacking energy: -888.303 Base-Backbone interact. energy: -7.175 local terms energy: -907.787666 where: bonds (distance) C4'-P energy: -163.637 bonds (distance) P-C4' energy: -158.853 flat angles C4'-P-C4' energy: -195.364 flat angles P-C4'-P energy: -143.017 tors. eta vs tors. theta energy: -246.918 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: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -2898.876287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2898.876287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2899.358451 (E_RNA) where: Base-Base interactions energy: -2034.887 where: short stacking energy: -863.249 Base-Backbone interact. energy: -3.165 local terms energy: -861.306695 where: bonds (distance) C4'-P energy: -154.342 bonds (distance) P-C4' energy: -157.876 flat angles C4'-P-C4' energy: -191.387 flat angles P-C4'-P energy: -124.277 tors. eta vs tors. theta energy: -233.425 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: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -2807.427595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.427595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.804385 (E_RNA) where: Base-Base interactions energy: -1970.317 where: short stacking energy: -835.228 Base-Backbone interact. energy: -0.440 local terms energy: -837.046786 where: bonds (distance) C4'-P energy: -161.083 bonds (distance) P-C4' energy: -162.551 flat angles C4'-P-C4' energy: -168.064 flat angles P-C4'-P energy: -112.702 tors. eta vs tors. theta energy: -232.647 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: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -2606.683035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.683035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.151190 (E_RNA) where: Base-Base interactions energy: -1791.998 where: short stacking energy: -790.226 Base-Backbone interact. energy: 0.376 local terms energy: -815.529351 where: bonds (distance) C4'-P energy: -137.817 bonds (distance) P-C4' energy: -155.216 flat angles C4'-P-C4' energy: -185.134 flat angles P-C4'-P energy: -109.047 tors. eta vs tors. theta energy: -228.316 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: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -2548.511625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.511625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.172572 (E_RNA) where: Base-Base interactions energy: -1758.318 where: short stacking energy: -765.500 Base-Backbone interact. energy: 1.808 local terms energy: -792.662542 where: bonds (distance) C4'-P energy: -154.934 bonds (distance) P-C4' energy: -155.185 flat angles C4'-P-C4' energy: -157.369 flat angles P-C4'-P energy: -117.572 tors. eta vs tors. theta energy: -207.602 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: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -2416.960468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.960468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.707465 (E_RNA) where: Base-Base interactions energy: -1688.038 where: short stacking energy: -725.442 Base-Backbone interact. energy: -2.812 local terms energy: -726.857918 where: bonds (distance) C4'-P energy: -146.311 bonds (distance) P-C4' energy: -137.395 flat angles C4'-P-C4' energy: -167.010 flat angles P-C4'-P energy: -86.494 tors. eta vs tors. theta energy: -189.648 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: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -2192.045495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.045495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.361223 (E_RNA) where: Base-Base interactions energy: -1504.379 where: short stacking energy: -651.225 Base-Backbone interact. energy: 0.338 local terms energy: -688.320784 where: bonds (distance) C4'-P energy: -137.241 bonds (distance) P-C4' energy: -149.050 flat angles C4'-P-C4' energy: -158.089 flat angles P-C4'-P energy: -90.280 tors. eta vs tors. theta energy: -153.661 Dist. restrs. and SS energy: 0.316 (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: 344 Temperature: 1.250000 Total energy: -1864.580773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.580773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.353878 (E_RNA) where: Base-Base interactions energy: -1262.531 where: short stacking energy: -592.972 Base-Backbone interact. energy: -2.263 local terms energy: -600.559953 where: bonds (distance) C4'-P energy: -113.725 bonds (distance) P-C4' energy: -135.789 flat angles C4'-P-C4' energy: -167.012 flat angles P-C4'-P energy: -60.595 tors. eta vs tors. theta energy: -123.440 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: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -1625.413951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.413951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.856496 (E_RNA) where: Base-Base interactions energy: -1062.033 where: short stacking energy: -512.239 Base-Backbone interact. energy: -0.316 local terms energy: -563.507404 where: bonds (distance) C4'-P energy: -118.253 bonds (distance) P-C4' energy: -122.315 flat angles C4'-P-C4' energy: -133.410 flat angles P-C4'-P energy: -102.132 tors. eta vs tors. theta energy: -87.397 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: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -1392.605294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.605294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.537967 (E_RNA) where: Base-Base interactions energy: -891.560 where: short stacking energy: -392.100 Base-Backbone interact. energy: 3.703 local terms energy: -506.680728 where: bonds (distance) C4'-P energy: -119.803 bonds (distance) P-C4' energy: -126.574 flat angles C4'-P-C4' energy: -133.150 flat angles P-C4'-P energy: -73.812 tors. eta vs tors. theta energy: -53.342 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -2957.707120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2957.707120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2958.144045 (E_RNA) where: Base-Base interactions energy: -2048.620 where: short stacking energy: -871.266 Base-Backbone interact. energy: -1.672 local terms energy: -907.852223 where: bonds (distance) C4'-P energy: -167.191 bonds (distance) P-C4' energy: -168.677 flat angles C4'-P-C4' energy: -191.932 flat angles P-C4'-P energy: -134.780 tors. eta vs tors. theta energy: -245.272 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: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -2918.968028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2918.968028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.771085 (E_RNA) where: Base-Base interactions energy: -2046.910 where: short stacking energy: -867.187 Base-Backbone interact. energy: -4.178 local terms energy: -868.683119 where: bonds (distance) C4'-P energy: -161.300 bonds (distance) P-C4' energy: -160.194 flat angles C4'-P-C4' energy: -175.316 flat angles P-C4'-P energy: -132.910 tors. eta vs tors. theta energy: -238.964 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: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -2856.073535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2856.073535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2857.270546 (E_RNA) where: Base-Base interactions energy: -1996.318 where: short stacking energy: -821.744 Base-Backbone interact. energy: -3.635 local terms energy: -857.317801 where: bonds (distance) C4'-P energy: -150.989 bonds (distance) P-C4' energy: -153.244 flat angles C4'-P-C4' energy: -193.059 flat angles P-C4'-P energy: -134.783 tors. eta vs tors. theta energy: -225.243 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: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -2629.961184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.961184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2630.377754 (E_RNA) where: Base-Base interactions energy: -1816.444 where: short stacking energy: -824.235 Base-Backbone interact. energy: -1.203 local terms energy: -812.730859 where: bonds (distance) C4'-P energy: -154.396 bonds (distance) P-C4' energy: -146.683 flat angles C4'-P-C4' energy: -176.601 flat angles P-C4'-P energy: -122.556 tors. eta vs tors. theta energy: -212.494 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: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -2528.991125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.991125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.773511 (E_RNA) where: Base-Base interactions energy: -1727.114 where: short stacking energy: -755.298 Base-Backbone interact. energy: 0.575 local terms energy: -803.234742 where: bonds (distance) C4'-P energy: -140.774 bonds (distance) P-C4' energy: -156.573 flat angles C4'-P-C4' energy: -169.450 flat angles P-C4'-P energy: -127.684 tors. eta vs tors. theta energy: -208.754 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: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -2482.497288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.497288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.753034 (E_RNA) where: Base-Base interactions energy: -1727.110 where: short stacking energy: -740.752 Base-Backbone interact. energy: 1.031 local terms energy: -757.674560 where: bonds (distance) C4'-P energy: -131.489 bonds (distance) P-C4' energy: -151.020 flat angles C4'-P-C4' energy: -177.061 flat angles P-C4'-P energy: -104.841 tors. eta vs tors. theta energy: -193.264 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -2294.217694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.217694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.620074 (E_RNA) where: Base-Base interactions energy: -1574.517 where: short stacking energy: -723.344 Base-Backbone interact. energy: 4.162 local terms energy: -724.265018 where: bonds (distance) C4'-P energy: -130.611 bonds (distance) P-C4' energy: -146.197 flat angles C4'-P-C4' energy: -160.076 flat angles P-C4'-P energy: -104.323 tors. eta vs tors. theta energy: -183.058 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: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1866.704811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.704811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.910145 (E_RNA) where: Base-Base interactions energy: -1238.872 where: short stacking energy: -567.026 Base-Backbone interact. energy: -0.093 local terms energy: -628.945145 where: bonds (distance) C4'-P energy: -142.878 bonds (distance) P-C4' energy: -138.609 flat angles C4'-P-C4' energy: -142.203 flat angles P-C4'-P energy: -84.890 tors. eta vs tors. theta energy: -120.366 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: 9, replica: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1617.410081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.410081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.012912 (E_RNA) where: Base-Base interactions energy: -1057.969 where: short stacking energy: -464.547 Base-Backbone interact. energy: 1.231 local terms energy: -562.275484 where: bonds (distance) C4'-P energy: -131.197 bonds (distance) P-C4' energy: -138.860 flat angles C4'-P-C4' energy: -146.050 flat angles P-C4'-P energy: -78.626 tors. eta vs tors. theta energy: -67.543 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: 10, replica: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1443.006090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.006090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.569045 (E_RNA) where: Base-Base interactions energy: -931.656 where: short stacking energy: -421.548 Base-Backbone interact. energy: -1.783 local terms energy: -511.130033 where: bonds (distance) C4'-P energy: -134.140 bonds (distance) P-C4' energy: -117.588 flat angles C4'-P-C4' energy: -105.652 flat angles P-C4'-P energy: -78.784 tors. eta vs tors. theta energy: -74.966 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -2994.511652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2994.511652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2994.563156 (E_RNA) where: Base-Base interactions energy: -2094.858 where: short stacking energy: -879.469 Base-Backbone interact. energy: -5.554 local terms energy: -894.151223 where: bonds (distance) C4'-P energy: -166.555 bonds (distance) P-C4' energy: -160.011 flat angles C4'-P-C4' energy: -196.058 flat angles P-C4'-P energy: -117.516 tors. eta vs tors. theta energy: -254.010 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -2873.068404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2873.068404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2873.648374 (E_RNA) where: Base-Base interactions energy: -2008.501 where: short stacking energy: -844.725 Base-Backbone interact. energy: -2.506 local terms energy: -862.640636 where: bonds (distance) C4'-P energy: -163.793 bonds (distance) P-C4' energy: -165.460 flat angles C4'-P-C4' energy: -175.112 flat angles P-C4'-P energy: -124.550 tors. eta vs tors. theta energy: -233.726 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: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -2861.577091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2861.577091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2862.138091 (E_RNA) where: Base-Base interactions energy: -1999.409 where: short stacking energy: -841.952 Base-Backbone interact. energy: -1.426 local terms energy: -861.302857 where: bonds (distance) C4'-P energy: -152.207 bonds (distance) P-C4' energy: -160.252 flat angles C4'-P-C4' energy: -183.230 flat angles P-C4'-P energy: -125.159 tors. eta vs tors. theta energy: -240.455 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: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -2663.704650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.704650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.809580 (E_RNA) where: Base-Base interactions energy: -1850.480 where: short stacking energy: -818.723 Base-Backbone interact. energy: -2.517 local terms energy: -811.812742 where: bonds (distance) C4'-P energy: -140.514 bonds (distance) P-C4' energy: -175.135 flat angles C4'-P-C4' energy: -174.563 flat angles P-C4'-P energy: -100.327 tors. eta vs tors. theta energy: -221.274 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: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -2496.123790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.123790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.748204 (E_RNA) where: Base-Base interactions energy: -1729.371 where: short stacking energy: -726.825 Base-Backbone interact. energy: 0.496 local terms energy: -767.872220 where: bonds (distance) C4'-P energy: -134.087 bonds (distance) P-C4' energy: -148.436 flat angles C4'-P-C4' energy: -180.408 flat angles P-C4'-P energy: -120.432 tors. eta vs tors. theta energy: -184.509 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: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -2487.851461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.851461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.687228 (E_RNA) where: Base-Base interactions energy: -1716.315 where: short stacking energy: -769.674 Base-Backbone interact. energy: -1.593 local terms energy: -770.778453 where: bonds (distance) C4'-P energy: -153.680 bonds (distance) P-C4' energy: -152.561 flat angles C4'-P-C4' energy: -153.256 flat angles P-C4'-P energy: -101.491 tors. eta vs tors. theta energy: -209.790 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: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -2240.683405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.683405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.502487 (E_RNA) where: Base-Base interactions energy: -1550.014 where: short stacking energy: -672.639 Base-Backbone interact. energy: -1.765 local terms energy: -689.723597 where: bonds (distance) C4'-P energy: -145.866 bonds (distance) P-C4' energy: -137.210 flat angles C4'-P-C4' energy: -144.899 flat angles P-C4'-P energy: -82.990 tors. eta vs tors. theta energy: -178.759 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: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1845.665318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.665318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.289376 (E_RNA) where: Base-Base interactions energy: -1227.535 where: short stacking energy: -540.812 Base-Backbone interact. energy: 6.980 local terms energy: -625.734142 where: bonds (distance) C4'-P energy: -140.187 bonds (distance) P-C4' energy: -150.523 flat angles C4'-P-C4' energy: -149.505 flat angles P-C4'-P energy: -75.104 tors. eta vs tors. theta energy: -110.414 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: 346 Temperature: 1.300000 Total energy: -1615.305306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.305306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.726151 (E_RNA) where: Base-Base interactions energy: -1042.268 where: short stacking energy: -496.171 Base-Backbone interact. energy: 1.112 local terms energy: -574.570336 where: bonds (distance) C4'-P energy: -145.015 bonds (distance) P-C4' energy: -116.894 flat angles C4'-P-C4' energy: -130.810 flat angles P-C4'-P energy: -92.243 tors. eta vs tors. theta energy: -89.608 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: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1373.822853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.822853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.795920 (E_RNA) where: Base-Base interactions energy: -875.330 where: short stacking energy: -425.418 Base-Backbone interact. energy: -0.933 local terms energy: -498.532867 where: bonds (distance) C4'-P energy: -110.267 bonds (distance) P-C4' energy: -111.571 flat angles C4'-P-C4' energy: -110.935 flat angles P-C4'-P energy: -97.558 tors. eta vs tors. theta energy: -68.201 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: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -3010.955662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3010.955662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3011.309881 (E_RNA) where: Base-Base interactions energy: -2110.081 where: short stacking energy: -904.565 Base-Backbone interact. energy: -2.961 local terms energy: -898.268315 where: bonds (distance) C4'-P energy: -164.276 bonds (distance) P-C4' energy: -162.164 flat angles C4'-P-C4' energy: -199.738 flat angles P-C4'-P energy: -123.418 tors. eta vs tors. theta energy: -248.672 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: 347 Temperature: 0.950000 Total energy: -2877.854532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2877.854532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2878.323490 (E_RNA) where: Base-Base interactions energy: -2019.613 where: short stacking energy: -887.871 Base-Backbone interact. energy: -4.164 local terms energy: -854.546097 where: bonds (distance) C4'-P energy: -166.512 bonds (distance) P-C4' energy: -164.917 flat angles C4'-P-C4' energy: -175.573 flat angles P-C4'-P energy: -112.386 tors. eta vs tors. theta energy: -235.158 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: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -2817.689266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2817.689266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.623619 (E_RNA) where: Base-Base interactions energy: -1965.916 where: short stacking energy: -828.542 Base-Backbone interact. energy: -2.880 local terms energy: -849.827006 where: bonds (distance) C4'-P energy: -146.533 bonds (distance) P-C4' energy: -158.146 flat angles C4'-P-C4' energy: -181.736 flat angles P-C4'-P energy: -118.615 tors. eta vs tors. theta energy: -244.797 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: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -2616.024818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.024818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.342512 (E_RNA) where: Base-Base interactions energy: -1797.907 where: short stacking energy: -800.637 Base-Backbone interact. energy: -2.136 local terms energy: -816.298988 where: bonds (distance) C4'-P energy: -136.454 bonds (distance) P-C4' energy: -153.526 flat angles C4'-P-C4' energy: -185.471 flat angles P-C4'-P energy: -126.892 tors. eta vs tors. theta energy: -213.957 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: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -2517.706909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.706909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.282206 (E_RNA) where: Base-Base interactions energy: -1750.651 where: short stacking energy: -733.347 Base-Backbone interact. energy: -1.553 local terms energy: -766.077812 where: bonds (distance) C4'-P energy: -143.772 bonds (distance) P-C4' energy: -142.649 flat angles C4'-P-C4' energy: -177.589 flat angles P-C4'-P energy: -112.199 tors. eta vs tors. theta energy: -189.869 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: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -2411.727716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.727716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.506692 (E_RNA) where: Base-Base interactions energy: -1674.949 where: short stacking energy: -703.262 Base-Backbone interact. energy: 1.422 local terms energy: -738.979609 where: bonds (distance) C4'-P energy: -146.736 bonds (distance) P-C4' energy: -137.475 flat angles C4'-P-C4' energy: -150.328 flat angles P-C4'-P energy: -112.930 tors. eta vs tors. theta energy: -191.511 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: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -2312.110512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.110512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.646293 (E_RNA) where: Base-Base interactions energy: -1582.310 where: short stacking energy: -671.530 Base-Backbone interact. energy: -0.117 local terms energy: -730.219089 where: bonds (distance) C4'-P energy: -140.582 bonds (distance) P-C4' energy: -146.145 flat angles C4'-P-C4' energy: -170.888 flat angles P-C4'-P energy: -87.047 tors. eta vs tors. theta energy: -185.556 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: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1823.180351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.180351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.200421 (E_RNA) where: Base-Base interactions energy: -1203.205 where: short stacking energy: -560.473 Base-Backbone interact. energy: 3.800 local terms energy: -624.795927 where: bonds (distance) C4'-P energy: -114.791 bonds (distance) P-C4' energy: -145.122 flat angles C4'-P-C4' energy: -160.790 flat angles P-C4'-P energy: -79.906 tors. eta vs tors. theta energy: -124.186 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: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -1686.625185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.625185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.635842 (E_RNA) where: Base-Base interactions energy: -1136.284 where: short stacking energy: -506.350 Base-Backbone interact. energy: 1.490 local terms energy: -552.841148 where: bonds (distance) C4'-P energy: -129.365 bonds (distance) P-C4' energy: -113.600 flat angles C4'-P-C4' energy: -130.044 flat angles P-C4'-P energy: -75.984 tors. eta vs tors. theta energy: -103.847 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: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1352.163832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.163832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.908255 (E_RNA) where: Base-Base interactions energy: -841.006 where: short stacking energy: -403.429 Base-Backbone interact. energy: -2.855 local terms energy: -510.047043 where: bonds (distance) C4'-P energy: -132.508 bonds (distance) P-C4' energy: -125.545 flat angles C4'-P-C4' energy: -117.591 flat angles P-C4'-P energy: -92.701 tors. eta vs tors. theta energy: -41.702 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -3006.602820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3006.602820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3007.193242 (E_RNA) where: Base-Base interactions energy: -2095.244 where: short stacking energy: -879.562 Base-Backbone interact. energy: -3.145 local terms energy: -908.804202 where: bonds (distance) C4'-P energy: -173.739 bonds (distance) P-C4' energy: -170.203 flat angles C4'-P-C4' energy: -185.896 flat angles P-C4'-P energy: -137.491 tors. eta vs tors. theta energy: -241.475 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: 348 Temperature: 0.950000 Total energy: -2864.503310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2864.503310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2864.862920 (E_RNA) where: Base-Base interactions energy: -2017.086 where: short stacking energy: -876.664 Base-Backbone interact. energy: -3.214 local terms energy: -844.562946 where: bonds (distance) C4'-P energy: -155.773 bonds (distance) P-C4' energy: -144.501 flat angles C4'-P-C4' energy: -183.642 flat angles P-C4'-P energy: -117.504 tors. eta vs tors. theta energy: -243.142 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: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -2823.448551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2823.448551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.933781 (E_RNA) where: Base-Base interactions energy: -1981.423 where: short stacking energy: -846.698 Base-Backbone interact. energy: 0.371 local terms energy: -842.881318 where: bonds (distance) C4'-P energy: -132.853 bonds (distance) P-C4' energy: -165.389 flat angles C4'-P-C4' energy: -175.850 flat angles P-C4'-P energy: -133.618 tors. eta vs tors. theta energy: -235.172 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: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -2657.223623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.223623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.534978 (E_RNA) where: Base-Base interactions energy: -1833.084 where: short stacking energy: -826.453 Base-Backbone interact. energy: 4.818 local terms energy: -829.269244 where: bonds (distance) C4'-P energy: -130.860 bonds (distance) P-C4' energy: -156.698 flat angles C4'-P-C4' energy: -184.991 flat angles P-C4'-P energy: -114.986 tors. eta vs tors. theta energy: -241.734 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: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -2522.165108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.165108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.701070 (E_RNA) where: Base-Base interactions energy: -1753.980 where: short stacking energy: -732.552 Base-Backbone interact. energy: -1.622 local terms energy: -767.099104 where: bonds (distance) C4'-P energy: -155.318 bonds (distance) P-C4' energy: -143.733 flat angles C4'-P-C4' energy: -158.564 flat angles P-C4'-P energy: -101.181 tors. eta vs tors. theta energy: -208.303 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: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -2452.258064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.258064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.783927 (E_RNA) where: Base-Base interactions energy: -1676.727 where: short stacking energy: -742.303 Base-Backbone interact. energy: -1.080 local terms energy: -774.976888 where: bonds (distance) C4'-P energy: -129.462 bonds (distance) P-C4' energy: -164.890 flat angles C4'-P-C4' energy: -165.140 flat angles P-C4'-P energy: -110.196 tors. eta vs tors. theta energy: -205.289 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: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -2290.803533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.803533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.480350 (E_RNA) where: Base-Base interactions energy: -1559.435 where: short stacking energy: -699.469 Base-Backbone interact. energy: 2.647 local terms energy: -734.691724 where: bonds (distance) C4'-P energy: -145.177 bonds (distance) P-C4' energy: -150.032 flat angles C4'-P-C4' energy: -161.349 flat angles P-C4'-P energy: -95.945 tors. eta vs tors. theta energy: -182.189 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: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1784.586551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.586551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.235180 (E_RNA) where: Base-Base interactions energy: -1163.744 where: short stacking energy: -516.246 Base-Backbone interact. energy: -2.342 local terms energy: -619.149707 where: bonds (distance) C4'-P energy: -140.460 bonds (distance) P-C4' energy: -124.806 flat angles C4'-P-C4' energy: -145.244 flat angles P-C4'-P energy: -93.538 tors. eta vs tors. theta energy: -115.101 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: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -1737.745448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.745448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.640131 (E_RNA) where: Base-Base interactions energy: -1160.205 where: short stacking energy: -524.599 Base-Backbone interact. energy: -2.286 local terms energy: -576.149393 where: bonds (distance) C4'-P energy: -136.792 bonds (distance) P-C4' energy: -117.389 flat angles C4'-P-C4' energy: -148.804 flat angles P-C4'-P energy: -74.358 tors. eta vs tors. theta energy: -98.806 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: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1296.812123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.812123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.775161 (E_RNA) where: Base-Base interactions energy: -815.542 where: short stacking energy: -372.173 Base-Backbone interact. energy: -0.883 local terms energy: -481.350584 where: bonds (distance) C4'-P energy: -120.567 bonds (distance) P-C4' energy: -112.070 flat angles C4'-P-C4' energy: -113.292 flat angles P-C4'-P energy: -72.754 tors. eta vs tors. theta energy: -62.668 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: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -2980.464790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2980.464790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2980.727578 (E_RNA) where: Base-Base interactions energy: -2090.260 where: short stacking energy: -858.232 Base-Backbone interact. energy: -0.080 local terms energy: -890.387549 where: bonds (distance) C4'-P energy: -167.481 bonds (distance) P-C4' energy: -161.577 flat angles C4'-P-C4' energy: -190.769 flat angles P-C4'-P energy: -137.636 tors. eta vs tors. theta energy: -232.924 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: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -2898.056536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2898.056536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2898.841376 (E_RNA) where: Base-Base interactions energy: -1991.469 where: short stacking energy: -873.024 Base-Backbone interact. energy: -7.166 local terms energy: -900.206307 where: bonds (distance) C4'-P energy: -162.449 bonds (distance) P-C4' energy: -177.743 flat angles C4'-P-C4' energy: -184.281 flat angles P-C4'-P energy: -140.746 tors. eta vs tors. theta energy: -234.988 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: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -2821.564557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2821.564557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.399599 (E_RNA) where: Base-Base interactions energy: -1982.568 where: short stacking energy: -841.308 Base-Backbone interact. energy: -2.210 local terms energy: -837.621062 where: bonds (distance) C4'-P energy: -163.759 bonds (distance) P-C4' energy: -151.750 flat angles C4'-P-C4' energy: -177.339 flat angles P-C4'-P energy: -111.400 tors. eta vs tors. theta energy: -233.374 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: 4, replica: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -2691.829053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.829053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.095521 (E_RNA) where: Base-Base interactions energy: -1869.123 where: short stacking energy: -830.479 Base-Backbone interact. energy: -3.011 local terms energy: -819.961176 where: bonds (distance) C4'-P energy: -137.199 bonds (distance) P-C4' energy: -151.285 flat angles C4'-P-C4' energy: -177.165 flat angles P-C4'-P energy: -120.255 tors. eta vs tors. theta energy: -234.056 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: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -2517.452149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.452149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.367002 (E_RNA) where: Base-Base interactions energy: -1740.660 where: short stacking energy: -738.590 Base-Backbone interact. energy: -5.781 local terms energy: -771.925577 where: bonds (distance) C4'-P energy: -144.080 bonds (distance) P-C4' energy: -142.298 flat angles C4'-P-C4' energy: -171.670 flat angles P-C4'-P energy: -106.875 tors. eta vs tors. theta energy: -207.002 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: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -2346.173251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.173251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.459525 (E_RNA) where: Base-Base interactions energy: -1591.077 where: short stacking energy: -713.221 Base-Backbone interact. energy: -2.842 local terms energy: -752.540490 where: bonds (distance) C4'-P energy: -149.104 bonds (distance) P-C4' energy: -143.748 flat angles C4'-P-C4' energy: -167.402 flat angles P-C4'-P energy: -110.309 tors. eta vs tors. theta energy: -181.978 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: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -2266.865872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.865872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.805060 (E_RNA) where: Base-Base interactions energy: -1553.786 where: short stacking energy: -676.815 Base-Backbone interact. energy: 0.438 local terms energy: -714.456970 where: bonds (distance) C4'-P energy: -120.275 bonds (distance) P-C4' energy: -157.837 flat angles C4'-P-C4' energy: -167.975 flat angles P-C4'-P energy: -98.007 tors. eta vs tors. theta energy: -170.363 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: 349 Temperature: 1.250000 Total energy: -1779.614166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.614166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.758012 (E_RNA) where: Base-Base interactions energy: -1191.822 where: short stacking energy: -539.878 Base-Backbone interact. energy: -1.870 local terms energy: -587.066071 where: bonds (distance) C4'-P energy: -130.557 bonds (distance) P-C4' energy: -127.279 flat angles C4'-P-C4' energy: -135.099 flat angles P-C4'-P energy: -89.180 tors. eta vs tors. theta energy: -104.950 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: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1722.616141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.616141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.947862 (E_RNA) where: Base-Base interactions energy: -1165.125 where: short stacking energy: -507.570 Base-Backbone interact. energy: -1.329 local terms energy: -557.494538 where: bonds (distance) C4'-P energy: -116.784 bonds (distance) P-C4' energy: -136.729 flat angles C4'-P-C4' energy: -135.219 flat angles P-C4'-P energy: -77.728 tors. eta vs tors. theta energy: -91.034 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1282.916871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.916871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.891491 (E_RNA) where: Base-Base interactions energy: -754.148 where: short stacking energy: -359.412 Base-Backbone interact. energy: -4.825 local terms energy: -524.918499 where: bonds (distance) C4'-P energy: -122.528 bonds (distance) P-C4' energy: -144.772 flat angles C4'-P-C4' energy: -123.748 flat angles P-C4'-P energy: -86.836 tors. eta vs tors. theta energy: -47.034 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: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -3024.146949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3024.146949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3024.656265 (E_RNA) where: Base-Base interactions energy: -2114.978 where: short stacking energy: -883.877 Base-Backbone interact. energy: -4.578 local terms energy: -905.099964 where: bonds (distance) C4'-P energy: -167.606 bonds (distance) P-C4' energy: -152.960 flat angles C4'-P-C4' energy: -194.315 flat angles P-C4'-P energy: -141.924 tors. eta vs tors. theta energy: -248.295 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: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -2913.864604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2913.864604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.459119 (E_RNA) where: Base-Base interactions energy: -2053.201 where: short stacking energy: -902.821 Base-Backbone interact. energy: -5.448 local terms energy: -855.810439 where: bonds (distance) C4'-P energy: -162.682 bonds (distance) P-C4' energy: -145.293 flat angles C4'-P-C4' energy: -182.036 flat angles P-C4'-P energy: -120.728 tors. eta vs tors. theta energy: -245.071 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: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -2780.843938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.843938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.841098 (E_RNA) where: Base-Base interactions energy: -1939.937 where: short stacking energy: -857.599 Base-Backbone interact. energy: -3.574 local terms energy: -838.329934 where: bonds (distance) C4'-P energy: -122.365 bonds (distance) P-C4' energy: -171.495 flat angles C4'-P-C4' energy: -189.485 flat angles P-C4'-P energy: -122.844 tors. eta vs tors. theta energy: -232.140 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: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -2624.050643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.050643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.806164 (E_RNA) where: Base-Base interactions energy: -1783.598 where: short stacking energy: -780.972 Base-Backbone interact. energy: -3.385 local terms energy: -837.823744 where: bonds (distance) C4'-P energy: -147.147 bonds (distance) P-C4' energy: -154.653 flat angles C4'-P-C4' energy: -187.629 flat angles P-C4'-P energy: -118.042 tors. eta vs tors. theta energy: -230.354 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: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -2539.353752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.353752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.190422 (E_RNA) where: Base-Base interactions energy: -1731.286 where: short stacking energy: -733.167 Base-Backbone interact. energy: -3.618 local terms energy: -805.286790 where: bonds (distance) C4'-P energy: -150.837 bonds (distance) P-C4' energy: -168.499 flat angles C4'-P-C4' energy: -173.244 flat angles P-C4'-P energy: -112.184 tors. eta vs tors. theta energy: -200.523 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: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -2348.505666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.505666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.125095 (E_RNA) where: Base-Base interactions energy: -1594.570 where: short stacking energy: -703.584 Base-Backbone interact. energy: -2.114 local terms energy: -752.441167 where: bonds (distance) C4'-P energy: -130.172 bonds (distance) P-C4' energy: -156.737 flat angles C4'-P-C4' energy: -159.331 flat angles P-C4'-P energy: -114.409 tors. eta vs tors. theta energy: -191.792 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: 350 Temperature: 1.200000 Total energy: -2212.442301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.442301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.827998 (E_RNA) where: Base-Base interactions energy: -1523.170 where: short stacking energy: -688.419 Base-Backbone interact. energy: 2.107 local terms energy: -691.764808 where: bonds (distance) C4'-P energy: -133.161 bonds (distance) P-C4' energy: -152.765 flat angles C4'-P-C4' energy: -134.270 flat angles P-C4'-P energy: -93.942 tors. eta vs tors. theta energy: -177.626 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: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1875.945700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.945700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.410297 (E_RNA) where: Base-Base interactions energy: -1257.434 where: short stacking energy: -594.037 Base-Backbone interact. energy: 0.357 local terms energy: -619.333613 where: bonds (distance) C4'-P energy: -121.550 bonds (distance) P-C4' energy: -131.156 flat angles C4'-P-C4' energy: -127.837 flat angles P-C4'-P energy: -104.354 tors. eta vs tors. theta energy: -134.436 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: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -1627.427338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.427338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.221155 (E_RNA) where: Base-Base interactions energy: -1081.437 where: short stacking energy: -492.902 Base-Backbone interact. energy: -0.534 local terms energy: -546.250285 where: bonds (distance) C4'-P energy: -125.797 bonds (distance) P-C4' energy: -128.155 flat angles C4'-P-C4' energy: -137.049 flat angles P-C4'-P energy: -64.997 tors. eta vs tors. theta energy: -90.252 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: 10, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1309.411614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.411614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.264415 (E_RNA) where: Base-Base interactions energy: -804.556 where: short stacking energy: -373.207 Base-Backbone interact. energy: 5.642 local terms energy: -511.349680 where: bonds (distance) C4'-P energy: -134.263 bonds (distance) P-C4' energy: -149.259 flat angles C4'-P-C4' energy: -125.756 flat angles P-C4'-P energy: -67.094 tors. eta vs tors. theta energy: -34.978 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: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -3005.074879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3005.074879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3005.614970 (E_RNA) where: Base-Base interactions energy: -2112.687 where: short stacking energy: -871.186 Base-Backbone interact. energy: -3.832 local terms energy: -889.095303 where: bonds (distance) C4'-P energy: -166.848 bonds (distance) P-C4' energy: -170.362 flat angles C4'-P-C4' energy: -195.827 flat angles P-C4'-P energy: -122.667 tors. eta vs tors. theta energy: -233.391 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: 351 Temperature: 0.950000 Total energy: -2901.816388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2901.816388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2902.255451 (E_RNA) where: Base-Base interactions energy: -2005.676 where: short stacking energy: -884.505 Base-Backbone interact. energy: -3.563 local terms energy: -893.016648 where: bonds (distance) C4'-P energy: -153.691 bonds (distance) P-C4' energy: -165.329 flat angles C4'-P-C4' energy: -189.162 flat angles P-C4'-P energy: -129.322 tors. eta vs tors. theta energy: -255.513 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: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -2816.035342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.035342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.613049 (E_RNA) where: Base-Base interactions energy: -1945.607 where: short stacking energy: -866.813 Base-Backbone interact. energy: 0.502 local terms energy: -871.508692 where: bonds (distance) C4'-P energy: -163.066 bonds (distance) P-C4' energy: -159.419 flat angles C4'-P-C4' energy: -188.865 flat angles P-C4'-P energy: -118.714 tors. eta vs tors. theta energy: -241.445 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: 4, replica: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -2627.037192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.037192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2627.588548 (E_RNA) where: Base-Base interactions energy: -1810.835 where: short stacking energy: -776.980 Base-Backbone interact. energy: -2.650 local terms energy: -814.103299 where: bonds (distance) C4'-P energy: -161.248 bonds (distance) P-C4' energy: -145.511 flat angles C4'-P-C4' energy: -170.041 flat angles P-C4'-P energy: -112.622 tors. eta vs tors. theta energy: -224.681 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: 5, replica: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -2551.575139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.575139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.234817 (E_RNA) where: Base-Base interactions energy: -1771.897 where: short stacking energy: -770.104 Base-Backbone interact. energy: 0.684 local terms energy: -781.022738 where: bonds (distance) C4'-P energy: -150.920 bonds (distance) P-C4' energy: -151.044 flat angles C4'-P-C4' energy: -176.249 flat angles P-C4'-P energy: -98.341 tors. eta vs tors. theta energy: -204.468 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: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -2405.165368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.165368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.662904 (E_RNA) where: Base-Base interactions energy: -1662.807 where: short stacking energy: -728.503 Base-Backbone interact. energy: 1.573 local terms energy: -744.428963 where: bonds (distance) C4'-P energy: -132.222 bonds (distance) P-C4' energy: -151.903 flat angles C4'-P-C4' energy: -152.505 flat angles P-C4'-P energy: -114.006 tors. eta vs tors. theta energy: -193.793 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: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -2246.415230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.415230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.890123 (E_RNA) where: Base-Base interactions energy: -1548.928 where: short stacking energy: -683.629 Base-Backbone interact. energy: -3.837 local terms energy: -694.125590 where: bonds (distance) C4'-P energy: -141.341 bonds (distance) P-C4' energy: -138.281 flat angles C4'-P-C4' energy: -156.170 flat angles P-C4'-P energy: -79.841 tors. eta vs tors. theta energy: -178.492 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: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1897.930889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.930889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.199493 (E_RNA) where: Base-Base interactions energy: -1257.083 where: short stacking energy: -545.465 Base-Backbone interact. energy: -0.780 local terms energy: -641.336158 where: bonds (distance) C4'-P energy: -135.484 bonds (distance) P-C4' energy: -138.969 flat angles C4'-P-C4' energy: -147.517 flat angles P-C4'-P energy: -82.711 tors. eta vs tors. theta energy: -136.655 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: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -1624.483259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.483259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.381215 (E_RNA) where: Base-Base interactions energy: -1049.270 where: short stacking energy: -486.860 Base-Backbone interact. energy: -3.054 local terms energy: -573.057035 where: bonds (distance) C4'-P energy: -110.574 bonds (distance) P-C4' energy: -146.778 flat angles C4'-P-C4' energy: -141.080 flat angles P-C4'-P energy: -80.488 tors. eta vs tors. theta energy: -94.138 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: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1270.382975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.382975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.098445 (E_RNA) where: Base-Base interactions energy: -788.406 where: short stacking energy: -355.702 Base-Backbone interact. energy: -3.098 local terms energy: -479.594429 where: bonds (distance) C4'-P energy: -133.458 bonds (distance) P-C4' energy: -129.332 flat angles C4'-P-C4' energy: -109.852 flat angles P-C4'-P energy: -64.639 tors. eta vs tors. theta energy: -42.313 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: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -2988.891247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2988.891247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2989.261260 (E_RNA) where: Base-Base interactions energy: -2103.437 where: short stacking energy: -878.915 Base-Backbone interact. energy: -5.070 local terms energy: -880.754196 where: bonds (distance) C4'-P energy: -157.936 bonds (distance) P-C4' energy: -160.212 flat angles C4'-P-C4' energy: -189.578 flat angles P-C4'-P energy: -129.558 tors. eta vs tors. theta energy: -243.470 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: 352 Temperature: 0.950000 Total energy: -2913.818938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2913.818938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.175840 (E_RNA) where: Base-Base interactions energy: -2002.171 where: short stacking energy: -890.129 Base-Backbone interact. energy: -6.107 local terms energy: -905.898364 where: bonds (distance) C4'-P energy: -157.037 bonds (distance) P-C4' energy: -174.298 flat angles C4'-P-C4' energy: -205.307 flat angles P-C4'-P energy: -127.219 tors. eta vs tors. theta energy: -242.038 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: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -2764.185646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.185646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.929065 (E_RNA) where: Base-Base interactions energy: -1919.780 where: short stacking energy: -811.479 Base-Backbone interact. energy: 2.790 local terms energy: -847.939746 where: bonds (distance) C4'-P energy: -142.337 bonds (distance) P-C4' energy: -151.542 flat angles C4'-P-C4' energy: -186.868 flat angles P-C4'-P energy: -124.014 tors. eta vs tors. theta energy: -243.178 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: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -2656.705377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.705377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.336313 (E_RNA) where: Base-Base interactions energy: -1836.002 where: short stacking energy: -817.410 Base-Backbone interact. energy: -2.719 local terms energy: -818.615076 where: bonds (distance) C4'-P energy: -150.667 bonds (distance) P-C4' energy: -156.135 flat angles C4'-P-C4' energy: -171.855 flat angles P-C4'-P energy: -125.304 tors. eta vs tors. theta energy: -214.653 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: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -2514.921953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.921953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.569874 (E_RNA) where: Base-Base interactions energy: -1738.546 where: short stacking energy: -731.532 Base-Backbone interact. energy: -2.832 local terms energy: -774.192065 where: bonds (distance) C4'-P energy: -136.255 bonds (distance) P-C4' energy: -148.204 flat angles C4'-P-C4' energy: -179.618 flat angles P-C4'-P energy: -123.852 tors. eta vs tors. theta energy: -186.262 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: 6, replica: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -2449.622532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.622532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.046872 (E_RNA) where: Base-Base interactions energy: -1698.115 where: short stacking energy: -742.436 Base-Backbone interact. energy: 0.873 local terms energy: -752.804288 where: bonds (distance) C4'-P energy: -144.333 bonds (distance) P-C4' energy: -130.769 flat angles C4'-P-C4' energy: -164.770 flat angles P-C4'-P energy: -108.199 tors. eta vs tors. theta energy: -204.733 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: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -2286.724653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.724653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.425493 (E_RNA) where: Base-Base interactions energy: -1549.405 where: short stacking energy: -673.385 Base-Backbone interact. energy: -0.721 local terms energy: -737.299690 where: bonds (distance) C4'-P energy: -150.787 bonds (distance) P-C4' energy: -140.529 flat angles C4'-P-C4' energy: -164.372 flat angles P-C4'-P energy: -107.776 tors. eta vs tors. theta energy: -173.835 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: 352 Temperature: 1.250000 Total energy: -1889.426035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.426035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.076244 (E_RNA) where: Base-Base interactions energy: -1274.396 where: short stacking energy: -567.771 Base-Backbone interact. energy: 4.520 local terms energy: -620.200399 where: bonds (distance) C4'-P energy: -152.064 bonds (distance) P-C4' energy: -134.529 flat angles C4'-P-C4' energy: -116.886 flat angles P-C4'-P energy: -93.685 tors. eta vs tors. theta energy: -123.037 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: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1644.054729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.054729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.616855 (E_RNA) where: Base-Base interactions energy: -1051.827 where: short stacking energy: -501.058 Base-Backbone interact. energy: 4.493 local terms energy: -597.282788 where: bonds (distance) C4'-P energy: -112.801 bonds (distance) P-C4' energy: -151.234 flat angles C4'-P-C4' energy: -145.377 flat angles P-C4'-P energy: -88.492 tors. eta vs tors. theta energy: -99.379 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: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1286.701492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.701492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.228217 (E_RNA) where: Base-Base interactions energy: -788.999 where: short stacking energy: -375.482 Base-Backbone interact. energy: 2.407 local terms energy: -500.636169 where: bonds (distance) C4'-P energy: -120.347 bonds (distance) P-C4' energy: -117.628 flat angles C4'-P-C4' energy: -128.057 flat angles P-C4'-P energy: -104.024 tors. eta vs tors. theta energy: -30.581 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: 1, replica: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -2987.354386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2987.354386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2987.526124 (E_RNA) where: Base-Base interactions energy: -2093.281 where: short stacking energy: -856.812 Base-Backbone interact. energy: -3.142 local terms energy: -891.102402 where: bonds (distance) C4'-P energy: -167.668 bonds (distance) P-C4' energy: -177.891 flat angles C4'-P-C4' energy: -184.421 flat angles P-C4'-P energy: -124.198 tors. eta vs tors. theta energy: -236.924 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: 353 Temperature: 0.950000 Total energy: -2919.264714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2919.264714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.567126 (E_RNA) where: Base-Base interactions energy: -2022.114 where: short stacking energy: -888.400 Base-Backbone interact. energy: -2.881 local terms energy: -894.571686 where: bonds (distance) C4'-P energy: -160.685 bonds (distance) P-C4' energy: -168.841 flat angles C4'-P-C4' energy: -187.029 flat angles P-C4'-P energy: -136.436 tors. eta vs tors. theta energy: -241.582 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: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -2826.647734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2826.647734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2826.959814 (E_RNA) where: Base-Base interactions energy: -1967.784 where: short stacking energy: -836.356 Base-Backbone interact. energy: 3.979 local terms energy: -863.154041 where: bonds (distance) C4'-P energy: -143.573 bonds (distance) P-C4' energy: -155.680 flat angles C4'-P-C4' energy: -195.989 flat angles P-C4'-P energy: -123.254 tors. eta vs tors. theta energy: -244.659 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: 4, replica: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -2650.232628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.232628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.581990 (E_RNA) where: Base-Base interactions energy: -1824.250 where: short stacking energy: -786.069 Base-Backbone interact. energy: -2.601 local terms energy: -823.731258 where: bonds (distance) C4'-P energy: -159.238 bonds (distance) P-C4' energy: -150.383 flat angles C4'-P-C4' energy: -186.797 flat angles P-C4'-P energy: -114.418 tors. eta vs tors. theta energy: -212.896 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: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -2575.940936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.940936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.527638 (E_RNA) where: Base-Base interactions energy: -1812.892 where: short stacking energy: -753.839 Base-Backbone interact. energy: -3.383 local terms energy: -760.253069 where: bonds (distance) C4'-P energy: -126.962 bonds (distance) P-C4' energy: -166.894 flat angles C4'-P-C4' energy: -159.088 flat angles P-C4'-P energy: -102.646 tors. eta vs tors. theta energy: -204.663 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: 353 Temperature: 1.150000 Total energy: -2425.106160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.106160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.514093 (E_RNA) where: Base-Base interactions energy: -1657.449 where: short stacking energy: -710.151 Base-Backbone interact. energy: -1.741 local terms energy: -767.324196 where: bonds (distance) C4'-P energy: -144.129 bonds (distance) P-C4' energy: -153.697 flat angles C4'-P-C4' energy: -166.295 flat angles P-C4'-P energy: -109.440 tors. eta vs tors. theta energy: -193.763 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: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -2166.610853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.610853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.163701 (E_RNA) where: Base-Base interactions energy: -1480.328 where: short stacking energy: -657.255 Base-Backbone interact. energy: 1.717 local terms energy: -688.552340 where: bonds (distance) C4'-P energy: -132.003 bonds (distance) P-C4' energy: -124.696 flat angles C4'-P-C4' energy: -158.005 flat angles P-C4'-P energy: -101.460 tors. eta vs tors. theta energy: -172.387 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: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1981.614924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.614924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.345078 (E_RNA) where: Base-Base interactions energy: -1338.476 where: short stacking energy: -600.816 Base-Backbone interact. energy: -2.167 local terms energy: -641.701531 where: bonds (distance) C4'-P energy: -126.588 bonds (distance) P-C4' energy: -145.417 flat angles C4'-P-C4' energy: -148.345 flat angles P-C4'-P energy: -83.148 tors. eta vs tors. theta energy: -138.204 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: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -1650.586665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.586665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.323543 (E_RNA) where: Base-Base interactions energy: -1066.396 where: short stacking energy: -476.712 Base-Backbone interact. energy: 3.578 local terms energy: -588.505672 where: bonds (distance) C4'-P energy: -127.390 bonds (distance) P-C4' energy: -137.726 flat angles C4'-P-C4' energy: -137.673 flat angles P-C4'-P energy: -93.592 tors. eta vs tors. theta energy: -92.124 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: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1241.253244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.253244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.931086 (E_RNA) where: Base-Base interactions energy: -753.180 where: short stacking energy: -365.488 Base-Backbone interact. energy: 2.752 local terms energy: -492.503484 where: bonds (distance) C4'-P energy: -130.076 bonds (distance) P-C4' energy: -147.333 flat angles C4'-P-C4' energy: -128.313 flat angles P-C4'-P energy: -51.538 tors. eta vs tors. theta energy: -35.244 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: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -2977.129495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2977.129495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2977.968214 (E_RNA) where: Base-Base interactions energy: -2067.393 where: short stacking energy: -865.970 Base-Backbone interact. energy: -4.278 local terms energy: -906.296699 where: bonds (distance) C4'-P energy: -164.510 bonds (distance) P-C4' energy: -170.896 flat angles C4'-P-C4' energy: -191.107 flat angles P-C4'-P energy: -131.098 tors. eta vs tors. theta energy: -248.686 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: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -2940.289461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2940.289461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2940.728591 (E_RNA) where: Base-Base interactions energy: -2065.942 where: short stacking energy: -884.073 Base-Backbone interact. energy: -3.475 local terms energy: -871.312431 where: bonds (distance) C4'-P energy: -161.262 bonds (distance) P-C4' energy: -150.220 flat angles C4'-P-C4' energy: -183.965 flat angles P-C4'-P energy: -128.708 tors. eta vs tors. theta energy: -247.157 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: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -2764.666342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.666342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.497433 (E_RNA) where: Base-Base interactions energy: -1940.461 where: short stacking energy: -839.681 Base-Backbone interact. energy: 0.192 local terms energy: -825.228419 where: bonds (distance) C4'-P energy: -146.596 bonds (distance) P-C4' energy: -152.729 flat angles C4'-P-C4' energy: -181.256 flat angles P-C4'-P energy: -116.863 tors. eta vs tors. theta energy: -227.784 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: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -2708.034578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.034578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.627273 (E_RNA) where: Base-Base interactions energy: -1873.155 where: short stacking energy: -804.493 Base-Backbone interact. energy: 0.862 local terms energy: -836.333737 where: bonds (distance) C4'-P energy: -159.957 bonds (distance) P-C4' energy: -148.962 flat angles C4'-P-C4' energy: -180.203 flat angles P-C4'-P energy: -121.258 tors. eta vs tors. theta energy: -225.953 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: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -2582.314697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.314697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.624389 (E_RNA) where: Base-Base interactions energy: -1800.495 where: short stacking energy: -742.352 Base-Backbone interact. energy: -3.813 local terms energy: -778.315799 where: bonds (distance) C4'-P energy: -143.364 bonds (distance) P-C4' energy: -161.747 flat angles C4'-P-C4' energy: -169.849 flat angles P-C4'-P energy: -107.701 tors. eta vs tors. theta energy: -195.654 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: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -2503.803617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.803617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.444629 (E_RNA) where: Base-Base interactions energy: -1735.711 where: short stacking energy: -739.947 Base-Backbone interact. energy: 2.656 local terms energy: -771.389431 where: bonds (distance) C4'-P energy: -131.304 bonds (distance) P-C4' energy: -159.012 flat angles C4'-P-C4' energy: -172.183 flat angles P-C4'-P energy: -112.772 tors. eta vs tors. theta energy: -196.118 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: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -2173.322691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.322691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.672694 (E_RNA) where: Base-Base interactions energy: -1492.128 where: short stacking energy: -658.482 Base-Backbone interact. energy: 2.061 local terms energy: -684.605767 where: bonds (distance) C4'-P energy: -145.055 bonds (distance) P-C4' energy: -146.210 flat angles C4'-P-C4' energy: -151.775 flat angles P-C4'-P energy: -75.623 tors. eta vs tors. theta energy: -165.943 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: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1906.970880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.970880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.801285 (E_RNA) where: Base-Base interactions energy: -1305.530 where: short stacking energy: -558.830 Base-Backbone interact. energy: -0.584 local terms energy: -601.686511 where: bonds (distance) C4'-P energy: -135.661 bonds (distance) P-C4' energy: -115.268 flat angles C4'-P-C4' energy: -141.350 flat angles P-C4'-P energy: -90.649 tors. eta vs tors. theta energy: -118.758 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: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -1609.885562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.885562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.123216 (E_RNA) where: Base-Base interactions energy: -1066.831 where: short stacking energy: -474.357 Base-Backbone interact. energy: -1.883 local terms energy: -542.409014 where: bonds (distance) C4'-P energy: -116.133 bonds (distance) P-C4' energy: -111.273 flat angles C4'-P-C4' energy: -149.451 flat angles P-C4'-P energy: -85.487 tors. eta vs tors. theta energy: -80.066 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: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -1239.236636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.236636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.965113 (E_RNA) where: Base-Base interactions energy: -753.636 where: short stacking energy: -371.709 Base-Backbone interact. energy: 4.585 local terms energy: -490.914142 where: bonds (distance) C4'-P energy: -129.899 bonds (distance) P-C4' energy: -132.301 flat angles C4'-P-C4' energy: -119.714 flat angles P-C4'-P energy: -69.074 tors. eta vs tors. theta energy: -39.927 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: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -2990.777087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2990.777087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2991.086782 (E_RNA) where: Base-Base interactions energy: -2098.705 where: short stacking energy: -880.314 Base-Backbone interact. energy: -4.258 local terms energy: -888.123574 where: bonds (distance) C4'-P energy: -159.452 bonds (distance) P-C4' energy: -161.426 flat angles C4'-P-C4' energy: -185.313 flat angles P-C4'-P energy: -132.633 tors. eta vs tors. theta energy: -249.298 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: 355 Temperature: 0.950000 Total energy: -2927.697356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2927.697356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2928.258202 (E_RNA) where: Base-Base interactions energy: -2048.290 where: short stacking energy: -912.591 Base-Backbone interact. energy: -0.884 local terms energy: -879.084288 where: bonds (distance) C4'-P energy: -158.651 bonds (distance) P-C4' energy: -167.093 flat angles C4'-P-C4' energy: -185.752 flat angles P-C4'-P energy: -117.691 tors. eta vs tors. theta energy: -249.897 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: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -2764.839552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.839552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.451686 (E_RNA) where: Base-Base interactions energy: -1898.389 where: short stacking energy: -816.684 Base-Backbone interact. energy: -4.062 local terms energy: -863.000774 where: bonds (distance) C4'-P energy: -149.474 bonds (distance) P-C4' energy: -168.333 flat angles C4'-P-C4' energy: -178.597 flat angles P-C4'-P energy: -127.479 tors. eta vs tors. theta energy: -239.118 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: 4, replica: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -2680.219319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.219319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.794504 (E_RNA) where: Base-Base interactions energy: -1866.587 where: short stacking energy: -821.053 Base-Backbone interact. energy: -1.887 local terms energy: -812.321141 where: bonds (distance) C4'-P energy: -146.114 bonds (distance) P-C4' energy: -155.430 flat angles C4'-P-C4' energy: -170.861 flat angles P-C4'-P energy: -116.554 tors. eta vs tors. theta energy: -223.363 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: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -2637.159876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.159876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.832657 (E_RNA) where: Base-Base interactions energy: -1843.125 where: short stacking energy: -744.009 Base-Backbone interact. energy: -0.751 local terms energy: -793.956635 where: bonds (distance) C4'-P energy: -149.640 bonds (distance) P-C4' energy: -157.214 flat angles C4'-P-C4' energy: -161.699 flat angles P-C4'-P energy: -124.504 tors. eta vs tors. theta energy: -200.900 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: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -2415.256012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.256012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.919145 (E_RNA) where: Base-Base interactions energy: -1662.451 where: short stacking energy: -721.430 Base-Backbone interact. energy: -3.156 local terms energy: -750.312595 where: bonds (distance) C4'-P energy: -151.249 bonds (distance) P-C4' energy: -135.894 flat angles C4'-P-C4' energy: -157.055 flat angles P-C4'-P energy: -115.046 tors. eta vs tors. theta energy: -191.070 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: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -2161.876082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.876082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.881545 (E_RNA) where: Base-Base interactions energy: -1443.712 where: short stacking energy: -636.470 Base-Backbone interact. energy: -0.495 local terms energy: -718.674301 where: bonds (distance) C4'-P energy: -130.518 bonds (distance) P-C4' energy: -158.519 flat angles C4'-P-C4' energy: -165.733 flat angles P-C4'-P energy: -97.412 tors. eta vs tors. theta energy: -166.492 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: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1910.406680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.406680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.700455 (E_RNA) where: Base-Base interactions energy: -1273.702 where: short stacking energy: -550.857 Base-Backbone interact. energy: -1.168 local terms energy: -635.829798 where: bonds (distance) C4'-P energy: -131.618 bonds (distance) P-C4' energy: -157.832 flat angles C4'-P-C4' energy: -146.932 flat angles P-C4'-P energy: -76.839 tors. eta vs tors. theta energy: -122.609 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: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -1650.780259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.780259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.054847 (E_RNA) where: Base-Base interactions energy: -1043.065 where: short stacking energy: -498.494 Base-Backbone interact. energy: -0.193 local terms energy: -608.797526 where: bonds (distance) C4'-P energy: -156.210 bonds (distance) P-C4' energy: -133.528 flat angles C4'-P-C4' energy: -147.164 flat angles P-C4'-P energy: -69.178 tors. eta vs tors. theta energy: -102.718 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1258.996975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.996975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.773702 (E_RNA) where: Base-Base interactions energy: -769.181 where: short stacking energy: -375.066 Base-Backbone interact. energy: -4.798 local terms energy: -488.794381 where: bonds (distance) C4'-P energy: -109.228 bonds (distance) P-C4' energy: -117.367 flat angles C4'-P-C4' energy: -131.078 flat angles P-C4'-P energy: -76.905 tors. eta vs tors. theta energy: -54.216 Dist. restrs. and SS energy: 3.777 (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: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -2973.908724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2973.908724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2974.129242 (E_RNA) where: Base-Base interactions energy: -2095.474 where: short stacking energy: -861.325 Base-Backbone interact. energy: 0.537 local terms energy: -879.192648 where: bonds (distance) C4'-P energy: -163.679 bonds (distance) P-C4' energy: -169.001 flat angles C4'-P-C4' energy: -190.184 flat angles P-C4'-P energy: -124.257 tors. eta vs tors. theta energy: -232.072 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: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -2914.309851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2914.309851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.668370 (E_RNA) where: Base-Base interactions energy: -2031.247 where: short stacking energy: -883.946 Base-Backbone interact. energy: -0.988 local terms energy: -882.433351 where: bonds (distance) C4'-P energy: -148.559 bonds (distance) P-C4' energy: -179.192 flat angles C4'-P-C4' energy: -184.290 flat angles P-C4'-P energy: -122.245 tors. eta vs tors. theta energy: -248.147 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: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -2733.517390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.517390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.361740 (E_RNA) where: Base-Base interactions energy: -1890.989 where: short stacking energy: -810.967 Base-Backbone interact. energy: 0.435 local terms energy: -843.807026 where: bonds (distance) C4'-P energy: -169.806 bonds (distance) P-C4' energy: -153.879 flat angles C4'-P-C4' energy: -168.771 flat angles P-C4'-P energy: -120.588 tors. eta vs tors. theta energy: -230.764 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: 4, replica: 9 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -2698.484340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.484340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.214773 (E_RNA) where: Base-Base interactions energy: -1881.939 where: short stacking energy: -826.377 Base-Backbone interact. energy: 3.682 local terms energy: -820.957889 where: bonds (distance) C4'-P energy: -144.948 bonds (distance) P-C4' energy: -161.637 flat angles C4'-P-C4' energy: -185.582 flat angles P-C4'-P energy: -105.505 tors. eta vs tors. theta energy: -223.285 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: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -2551.077962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.077962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.478164 (E_RNA) where: Base-Base interactions energy: -1747.703 where: short stacking energy: -735.503 Base-Backbone interact. energy: -0.808 local terms energy: -803.966643 where: bonds (distance) C4'-P energy: -140.560 bonds (distance) P-C4' energy: -176.707 flat angles C4'-P-C4' energy: -181.857 flat angles P-C4'-P energy: -100.363 tors. eta vs tors. theta energy: -204.479 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -2450.731560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.731560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.298796 (E_RNA) where: Base-Base interactions energy: -1703.285 where: short stacking energy: -752.548 Base-Backbone interact. energy: -2.156 local terms energy: -746.857532 where: bonds (distance) C4'-P energy: -139.441 bonds (distance) P-C4' energy: -144.066 flat angles C4'-P-C4' energy: -154.912 flat angles P-C4'-P energy: -117.319 tors. eta vs tors. theta energy: -191.120 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: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -2127.652052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.652052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.014325 (E_RNA) where: Base-Base interactions energy: -1476.856 where: short stacking energy: -659.646 Base-Backbone interact. energy: -0.945 local terms energy: -650.213689 where: bonds (distance) C4'-P energy: -112.899 bonds (distance) P-C4' energy: -142.001 flat angles C4'-P-C4' energy: -152.983 flat angles P-C4'-P energy: -85.504 tors. eta vs tors. theta energy: -156.826 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: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1855.222188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.222188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.030817 (E_RNA) where: Base-Base interactions energy: -1262.334 where: short stacking energy: -570.937 Base-Backbone interact. energy: -1.471 local terms energy: -592.226583 where: bonds (distance) C4'-P energy: -116.044 bonds (distance) P-C4' energy: -151.623 flat angles C4'-P-C4' energy: -123.138 flat angles P-C4'-P energy: -90.830 tors. eta vs tors. theta energy: -110.593 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: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -1592.133415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.133415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.499062 (E_RNA) where: Base-Base interactions energy: -1018.391 where: short stacking energy: -457.378 Base-Backbone interact. energy: -0.517 local terms energy: -574.591902 where: bonds (distance) C4'-P energy: -126.155 bonds (distance) P-C4' energy: -136.787 flat angles C4'-P-C4' energy: -148.716 flat angles P-C4'-P energy: -80.079 tors. eta vs tors. theta energy: -82.855 Dist. restrs. and SS energy: 1.366 (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: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1200.131760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.131760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.311684 (E_RNA) where: Base-Base interactions energy: -712.991 where: short stacking energy: -323.280 Base-Backbone interact. energy: -0.960 local terms energy: -494.360230 where: bonds (distance) C4'-P energy: -120.250 bonds (distance) P-C4' energy: -143.775 flat angles C4'-P-C4' energy: -133.721 flat angles P-C4'-P energy: -75.388 tors. eta vs tors. theta energy: -21.227 Dist. restrs. and SS energy: 8.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -3000.352169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3000.352169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3001.201138 (E_RNA) where: Base-Base interactions energy: -2082.737 where: short stacking energy: -852.011 Base-Backbone interact. energy: -5.045 local terms energy: -913.419699 where: bonds (distance) C4'-P energy: -158.889 bonds (distance) P-C4' energy: -191.421 flat angles C4'-P-C4' energy: -189.217 flat angles P-C4'-P energy: -134.600 tors. eta vs tors. theta energy: -239.293 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: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -2942.504016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2942.504016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2942.836150 (E_RNA) where: Base-Base interactions energy: -2066.728 where: short stacking energy: -890.951 Base-Backbone interact. energy: -7.583 local terms energy: -868.525002 where: bonds (distance) C4'-P energy: -159.174 bonds (distance) P-C4' energy: -154.307 flat angles C4'-P-C4' energy: -188.343 flat angles P-C4'-P energy: -118.025 tors. eta vs tors. theta energy: -248.676 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: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -2766.744096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.744096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.270098 (E_RNA) where: Base-Base interactions energy: -1933.858 where: short stacking energy: -837.508 Base-Backbone interact. energy: -5.129 local terms energy: -828.282379 where: bonds (distance) C4'-P energy: -151.704 bonds (distance) P-C4' energy: -149.227 flat angles C4'-P-C4' energy: -179.226 flat angles P-C4'-P energy: -117.866 tors. eta vs tors. theta energy: -230.260 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: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -2712.708530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.708530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.877906 (E_RNA) where: Base-Base interactions energy: -1879.708 where: short stacking energy: -835.846 Base-Backbone interact. energy: -1.798 local terms energy: -831.372832 where: bonds (distance) C4'-P energy: -154.893 bonds (distance) P-C4' energy: -165.060 flat angles C4'-P-C4' energy: -180.981 flat angles P-C4'-P energy: -93.573 tors. eta vs tors. theta energy: -236.865 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: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -2613.639457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.639457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.495016 (E_RNA) where: Base-Base interactions energy: -1819.296 where: short stacking energy: -761.521 Base-Backbone interact. energy: -6.153 local terms energy: -789.045648 where: bonds (distance) C4'-P energy: -141.339 bonds (distance) P-C4' energy: -149.718 flat angles C4'-P-C4' energy: -181.611 flat angles P-C4'-P energy: -117.012 tors. eta vs tors. theta energy: -199.366 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: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -2481.050010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.050010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.607228 (E_RNA) where: Base-Base interactions energy: -1741.456 where: short stacking energy: -765.946 Base-Backbone interact. energy: -3.938 local terms energy: -736.213351 where: bonds (distance) C4'-P energy: -131.487 bonds (distance) P-C4' energy: -134.419 flat angles C4'-P-C4' energy: -171.721 flat angles P-C4'-P energy: -96.888 tors. eta vs tors. theta energy: -201.699 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: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -2164.326744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.326744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.385434 (E_RNA) where: Base-Base interactions energy: -1453.852 where: short stacking energy: -630.964 Base-Backbone interact. energy: -1.457 local terms energy: -710.076714 where: bonds (distance) C4'-P energy: -131.968 bonds (distance) P-C4' energy: -156.265 flat angles C4'-P-C4' energy: -160.110 flat angles P-C4'-P energy: -103.754 tors. eta vs tors. theta energy: -157.980 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: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1807.443263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.443263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.253590 (E_RNA) where: Base-Base interactions energy: -1202.137 where: short stacking energy: -538.792 Base-Backbone interact. energy: -3.519 local terms energy: -602.597947 where: bonds (distance) C4'-P energy: -120.699 bonds (distance) P-C4' energy: -129.760 flat angles C4'-P-C4' energy: -132.753 flat angles P-C4'-P energy: -103.448 tors. eta vs tors. theta energy: -115.938 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: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1580.297832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.297832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.050533 (E_RNA) where: Base-Base interactions energy: -1002.885 where: short stacking energy: -447.133 Base-Backbone interact. energy: -0.901 local terms energy: -577.264615 where: bonds (distance) C4'-P energy: -124.303 bonds (distance) P-C4' energy: -142.344 flat angles C4'-P-C4' energy: -148.173 flat angles P-C4'-P energy: -88.324 tors. eta vs tors. theta energy: -74.121 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: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -1216.580785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.580785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.063478 (E_RNA) where: Base-Base interactions energy: -713.461 where: short stacking energy: -360.946 Base-Backbone interact. energy: 3.310 local terms energy: -507.913010 where: bonds (distance) C4'-P energy: -119.100 bonds (distance) P-C4' energy: -138.362 flat angles C4'-P-C4' energy: -125.335 flat angles P-C4'-P energy: -82.550 tors. eta vs tors. theta energy: -42.566 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -2993.829966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2993.829966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2994.143914 (E_RNA) where: Base-Base interactions energy: -2105.615 where: short stacking energy: -867.691 Base-Backbone interact. energy: -3.799 local terms energy: -884.730533 where: bonds (distance) C4'-P energy: -161.381 bonds (distance) P-C4' energy: -143.904 flat angles C4'-P-C4' energy: -202.330 flat angles P-C4'-P energy: -132.499 tors. eta vs tors. theta energy: -244.617 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: 358 Temperature: 0.950000 Total energy: -2934.252709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2934.252709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2934.536859 (E_RNA) where: Base-Base interactions energy: -2059.600 where: short stacking energy: -884.366 Base-Backbone interact. energy: -4.875 local terms energy: -870.061233 where: bonds (distance) C4'-P energy: -148.939 bonds (distance) P-C4' energy: -149.986 flat angles C4'-P-C4' energy: -196.416 flat angles P-C4'-P energy: -128.323 tors. eta vs tors. theta energy: -246.397 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: 3, replica: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -2813.779936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2813.779936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2814.932803 (E_RNA) where: Base-Base interactions energy: -1955.838 where: short stacking energy: -860.944 Base-Backbone interact. energy: -3.536 local terms energy: -855.558638 where: bonds (distance) C4'-P energy: -164.646 bonds (distance) P-C4' energy: -171.739 flat angles C4'-P-C4' energy: -169.058 flat angles P-C4'-P energy: -113.629 tors. eta vs tors. theta energy: -236.486 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: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -2712.334573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.334573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.834557 (E_RNA) where: Base-Base interactions energy: -1869.854 where: short stacking energy: -798.068 Base-Backbone interact. energy: -3.868 local terms energy: -839.112497 where: bonds (distance) C4'-P energy: -168.604 bonds (distance) P-C4' energy: -160.647 flat angles C4'-P-C4' energy: -169.821 flat angles P-C4'-P energy: -112.194 tors. eta vs tors. theta energy: -227.846 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: 5, replica: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -2595.213341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.213341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.622401 (E_RNA) where: Base-Base interactions energy: -1821.815 where: short stacking energy: -764.386 Base-Backbone interact. energy: -2.478 local terms energy: -771.330237 where: bonds (distance) C4'-P energy: -146.439 bonds (distance) P-C4' energy: -142.406 flat angles C4'-P-C4' energy: -188.628 flat angles P-C4'-P energy: -101.265 tors. eta vs tors. theta energy: -192.592 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. 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: -2448.965677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.965677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.835239 (E_RNA) where: Base-Base interactions energy: -1709.097 where: short stacking energy: -755.166 Base-Backbone interact. energy: 1.277 local terms energy: -743.014943 where: bonds (distance) C4'-P energy: -141.391 bonds (distance) P-C4' energy: -123.393 flat angles C4'-P-C4' energy: -172.576 flat angles P-C4'-P energy: -107.169 tors. eta vs tors. theta energy: -198.487 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -2135.569674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.569674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.891368 (E_RNA) where: Base-Base interactions energy: -1461.994 where: short stacking energy: -647.117 Base-Backbone interact. energy: 5.216 local terms energy: -679.112725 where: bonds (distance) C4'-P energy: -140.919 bonds (distance) P-C4' energy: -132.521 flat angles C4'-P-C4' energy: -152.155 flat angles P-C4'-P energy: -92.590 tors. eta vs tors. theta energy: -160.928 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: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1786.143176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.143176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.962259 (E_RNA) where: Base-Base interactions energy: -1206.870 where: short stacking energy: -537.199 Base-Backbone interact. energy: 4.565 local terms energy: -584.657431 where: bonds (distance) C4'-P energy: -119.217 bonds (distance) P-C4' energy: -136.525 flat angles C4'-P-C4' energy: -131.573 flat angles P-C4'-P energy: -84.462 tors. eta vs tors. theta energy: -112.881 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: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1704.528130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.528130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.448451 (E_RNA) where: Base-Base interactions energy: -1124.640 where: short stacking energy: -484.626 Base-Backbone interact. energy: 4.606 local terms energy: -588.413942 where: bonds (distance) C4'-P energy: -122.096 bonds (distance) P-C4' energy: -147.470 flat angles C4'-P-C4' energy: -126.645 flat angles P-C4'-P energy: -88.738 tors. eta vs tors. theta energy: -103.464 Dist. restrs. and SS energy: 3.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1201.245356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.245356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.801266 (E_RNA) where: Base-Base interactions energy: -724.947 where: short stacking energy: -352.279 Base-Backbone interact. energy: 1.841 local terms energy: -478.695644 where: bonds (distance) C4'-P energy: -138.577 bonds (distance) P-C4' energy: -135.344 flat angles C4'-P-C4' energy: -92.872 flat angles P-C4'-P energy: -59.187 tors. eta vs tors. theta energy: -52.716 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: 1, replica: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -2987.309528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2987.309528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2987.774270 (E_RNA) where: Base-Base interactions energy: -2080.740 where: short stacking energy: -896.063 Base-Backbone interact. energy: 0.409 local terms energy: -907.443452 where: bonds (distance) C4'-P energy: -165.605 bonds (distance) P-C4' energy: -168.436 flat angles C4'-P-C4' energy: -201.986 flat angles P-C4'-P energy: -126.627 tors. eta vs tors. theta energy: -244.789 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: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -2932.548334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2932.548334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2932.914676 (E_RNA) where: Base-Base interactions energy: -2053.525 where: short stacking energy: -890.665 Base-Backbone interact. energy: 3.661 local terms energy: -883.050748 where: bonds (distance) C4'-P energy: -165.322 bonds (distance) P-C4' energy: -169.814 flat angles C4'-P-C4' energy: -187.224 flat angles P-C4'-P energy: -137.278 tors. eta vs tors. theta energy: -223.413 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: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -2766.402418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.402418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.115458 (E_RNA) where: Base-Base interactions energy: -1898.246 where: short stacking energy: -856.145 Base-Backbone interact. energy: -3.535 local terms energy: -866.334893 where: bonds (distance) C4'-P energy: -158.046 bonds (distance) P-C4' energy: -149.335 flat angles C4'-P-C4' energy: -190.638 flat angles P-C4'-P energy: -120.133 tors. eta vs tors. theta energy: -248.183 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -2681.838618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.838618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.391296 (E_RNA) where: Base-Base interactions energy: -1867.129 where: short stacking energy: -773.589 Base-Backbone interact. energy: -4.623 local terms energy: -810.639262 where: bonds (distance) C4'-P energy: -145.145 bonds (distance) P-C4' energy: -149.037 flat angles C4'-P-C4' energy: -181.863 flat angles P-C4'-P energy: -123.182 tors. eta vs tors. theta energy: -211.412 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: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -2635.685406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.685406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.331637 (E_RNA) where: Base-Base interactions energy: -1818.708 where: short stacking energy: -782.148 Base-Backbone interact. energy: -1.012 local terms energy: -816.611538 where: bonds (distance) C4'-P energy: -159.986 bonds (distance) P-C4' energy: -150.766 flat angles C4'-P-C4' energy: -184.322 flat angles P-C4'-P energy: -106.699 tors. eta vs tors. theta energy: -214.838 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: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -2436.322776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.322776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.923712 (E_RNA) where: Base-Base interactions energy: -1702.105 where: short stacking energy: -699.279 Base-Backbone interact. energy: -2.868 local terms energy: -731.950579 where: bonds (distance) C4'-P energy: -137.562 bonds (distance) P-C4' energy: -145.813 flat angles C4'-P-C4' energy: -165.865 flat angles P-C4'-P energy: -84.889 tors. eta vs tors. theta energy: -197.822 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: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -2150.164261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.164261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.889160 (E_RNA) where: Base-Base interactions energy: -1488.597 where: short stacking energy: -632.343 Base-Backbone interact. energy: -0.916 local terms energy: -662.375918 where: bonds (distance) C4'-P energy: -125.546 bonds (distance) P-C4' energy: -143.658 flat angles C4'-P-C4' energy: -147.716 flat angles P-C4'-P energy: -81.721 tors. eta vs tors. theta energy: -163.735 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1738.106578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.106578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.028720 (E_RNA) where: Base-Base interactions energy: -1140.666 where: short stacking energy: -516.207 Base-Backbone interact. energy: -3.251 local terms energy: -595.111699 where: bonds (distance) C4'-P energy: -121.576 bonds (distance) P-C4' energy: -141.093 flat angles C4'-P-C4' energy: -139.853 flat angles P-C4'-P energy: -96.501 tors. eta vs tors. theta energy: -96.088 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: 359 Temperature: 1.300000 Total energy: -1717.659897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.659897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.103018 (E_RNA) where: Base-Base interactions energy: -1091.095 where: short stacking energy: -490.183 Base-Backbone interact. energy: -0.509 local terms energy: -626.498741 where: bonds (distance) C4'-P energy: -149.881 bonds (distance) P-C4' energy: -138.499 flat angles C4'-P-C4' energy: -140.421 flat angles P-C4'-P energy: -94.691 tors. eta vs tors. theta energy: -103.006 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: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1250.212284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.212284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.747198 (E_RNA) where: Base-Base interactions energy: -743.852 where: short stacking energy: -359.432 Base-Backbone interact. energy: 5.016 local terms energy: -511.911564 where: bonds (distance) C4'-P energy: -114.795 bonds (distance) P-C4' energy: -146.701 flat angles C4'-P-C4' energy: -141.322 flat angles P-C4'-P energy: -68.165 tors. eta vs tors. theta energy: -40.929 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: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -2999.743715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2999.743715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3000.475359 (E_RNA) where: Base-Base interactions energy: -2117.140 where: short stacking energy: -877.451 Base-Backbone interact. energy: -6.435 local terms energy: -876.900186 where: bonds (distance) C4'-P energy: -168.550 bonds (distance) P-C4' energy: -172.078 flat angles C4'-P-C4' energy: -186.906 flat angles P-C4'-P energy: -110.936 tors. eta vs tors. theta energy: -238.430 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: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -2872.561962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2872.561962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2872.927131 (E_RNA) where: Base-Base interactions energy: -2010.871 where: short stacking energy: -872.496 Base-Backbone interact. energy: -4.817 local terms energy: -857.239056 where: bonds (distance) C4'-P energy: -162.269 bonds (distance) P-C4' energy: -147.063 flat angles C4'-P-C4' energy: -178.463 flat angles P-C4'-P energy: -120.001 tors. eta vs tors. theta energy: -249.442 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: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -2805.761775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2805.761775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.102207 (E_RNA) where: Base-Base interactions energy: -1939.482 where: short stacking energy: -828.508 Base-Backbone interact. energy: -3.139 local terms energy: -863.481258 where: bonds (distance) C4'-P energy: -144.825 bonds (distance) P-C4' energy: -161.556 flat angles C4'-P-C4' energy: -200.175 flat angles P-C4'-P energy: -128.352 tors. eta vs tors. theta energy: -228.573 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: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -2727.649530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.649530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.985928 (E_RNA) where: Base-Base interactions energy: -1918.234 where: short stacking energy: -815.468 Base-Backbone interact. energy: -0.378 local terms energy: -809.373424 where: bonds (distance) C4'-P energy: -157.774 bonds (distance) P-C4' energy: -148.457 flat angles C4'-P-C4' energy: -155.079 flat angles P-C4'-P energy: -126.999 tors. eta vs tors. theta energy: -221.064 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: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -2624.080864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.080864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.283527 (E_RNA) where: Base-Base interactions energy: -1815.882 where: short stacking energy: -815.661 Base-Backbone interact. energy: -2.653 local terms energy: -806.748530 where: bonds (distance) C4'-P energy: -139.311 bonds (distance) P-C4' energy: -155.260 flat angles C4'-P-C4' energy: -166.781 flat angles P-C4'-P energy: -117.590 tors. eta vs tors. theta energy: -227.806 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: 6, replica: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -2390.754098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.754098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.554973 (E_RNA) where: Base-Base interactions energy: -1653.723 where: short stacking energy: -705.024 Base-Backbone interact. energy: -2.903 local terms energy: -734.929502 where: bonds (distance) C4'-P energy: -143.521 bonds (distance) P-C4' energy: -149.839 flat angles C4'-P-C4' energy: -153.722 flat angles P-C4'-P energy: -95.338 tors. eta vs tors. theta energy: -192.510 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: 360 Temperature: 1.200000 Total energy: -2157.432748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.432748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.137255 (E_RNA) where: Base-Base interactions energy: -1481.018 where: short stacking energy: -635.905 Base-Backbone interact. energy: -1.489 local terms energy: -676.629769 where: bonds (distance) C4'-P energy: -145.259 bonds (distance) P-C4' energy: -130.749 flat angles C4'-P-C4' energy: -147.642 flat angles P-C4'-P energy: -91.466 tors. eta vs tors. theta energy: -161.514 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1760.838213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.838213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.806962 (E_RNA) where: Base-Base interactions energy: -1143.163 where: short stacking energy: -523.097 Base-Backbone interact. energy: -4.508 local terms energy: -614.136379 where: bonds (distance) C4'-P energy: -141.362 bonds (distance) P-C4' energy: -146.973 flat angles C4'-P-C4' energy: -154.313 flat angles P-C4'-P energy: -78.266 tors. eta vs tors. theta energy: -93.223 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: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -1707.569882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.569882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.314137 (E_RNA) where: Base-Base interactions energy: -1141.923 where: short stacking energy: -486.675 Base-Backbone interact. energy: 1.123 local terms energy: -567.514872 where: bonds (distance) C4'-P energy: -123.754 bonds (distance) P-C4' energy: -127.332 flat angles C4'-P-C4' energy: -135.863 flat angles P-C4'-P energy: -90.988 tors. eta vs tors. theta energy: -89.577 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: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1290.967047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.967047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.344836 (E_RNA) where: Base-Base interactions energy: -785.120 where: short stacking energy: -394.128 Base-Backbone interact. energy: 1.314 local terms energy: -508.538983 where: bonds (distance) C4'-P energy: -145.249 bonds (distance) P-C4' energy: -115.374 flat angles C4'-P-C4' energy: -118.154 flat angles P-C4'-P energy: -91.482 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -2957.252458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2957.252458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2957.458364 (E_RNA) where: Base-Base interactions energy: -2071.450 where: short stacking energy: -875.586 Base-Backbone interact. energy: -2.758 local terms energy: -883.250117 where: bonds (distance) C4'-P energy: -165.897 bonds (distance) P-C4' energy: -159.266 flat angles C4'-P-C4' energy: -191.492 flat angles P-C4'-P energy: -120.022 tors. eta vs tors. theta energy: -246.572 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: 361 Temperature: 0.950000 Total energy: -2902.066538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2902.066538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2902.381206 (E_RNA) where: Base-Base interactions energy: -2025.941 where: short stacking energy: -882.188 Base-Backbone interact. energy: -3.469 local terms energy: -872.970920 where: bonds (distance) C4'-P energy: -145.886 bonds (distance) P-C4' energy: -177.403 flat angles C4'-P-C4' energy: -189.009 flat angles P-C4'-P energy: -127.013 tors. eta vs tors. theta energy: -233.660 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: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -2791.677279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.677279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.714704 (E_RNA) where: Base-Base interactions energy: -1942.905 where: short stacking energy: -860.209 Base-Backbone interact. energy: -0.248 local terms energy: -849.562321 where: bonds (distance) C4'-P energy: -159.570 bonds (distance) P-C4' energy: -165.754 flat angles C4'-P-C4' energy: -171.440 flat angles P-C4'-P energy: -111.070 tors. eta vs tors. theta energy: -241.728 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: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -2760.791970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.791970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.444086 (E_RNA) where: Base-Base interactions energy: -1942.340 where: short stacking energy: -799.253 Base-Backbone interact. energy: 1.327 local terms energy: -820.430707 where: bonds (distance) C4'-P energy: -133.324 bonds (distance) P-C4' energy: -160.749 flat angles C4'-P-C4' energy: -173.958 flat angles P-C4'-P energy: -128.849 tors. eta vs tors. theta energy: -223.551 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: 5, replica: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -2661.700594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.700594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2662.369239 (E_RNA) where: Base-Base interactions energy: -1839.343 where: short stacking energy: -811.107 Base-Backbone interact. energy: -1.440 local terms energy: -821.585982 where: bonds (distance) C4'-P energy: -141.624 bonds (distance) P-C4' energy: -169.147 flat angles C4'-P-C4' energy: -181.546 flat angles P-C4'-P energy: -98.691 tors. eta vs tors. theta energy: -230.577 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: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -2412.895523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.895523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.249706 (E_RNA) where: Base-Base interactions energy: -1663.302 where: short stacking energy: -698.268 Base-Backbone interact. energy: -2.712 local terms energy: -747.235567 where: bonds (distance) C4'-P energy: -139.312 bonds (distance) P-C4' energy: -177.328 flat angles C4'-P-C4' energy: -164.961 flat angles P-C4'-P energy: -81.305 tors. eta vs tors. theta energy: -184.330 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: 361 Temperature: 1.200000 Total energy: -2172.444603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.444603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.067994 (E_RNA) where: Base-Base interactions energy: -1470.749 where: short stacking energy: -642.138 Base-Backbone interact. energy: 4.569 local terms energy: -706.887679 where: bonds (distance) C4'-P energy: -133.765 bonds (distance) P-C4' energy: -153.674 flat angles C4'-P-C4' energy: -172.998 flat angles P-C4'-P energy: -87.230 tors. eta vs tors. theta energy: -159.220 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: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1774.043129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.043129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.381888 (E_RNA) where: Base-Base interactions energy: -1166.059 where: short stacking energy: -502.787 Base-Backbone interact. energy: 1.817 local terms energy: -610.139779 where: bonds (distance) C4'-P energy: -126.220 bonds (distance) P-C4' energy: -151.981 flat angles C4'-P-C4' energy: -130.260 flat angles P-C4'-P energy: -99.031 tors. eta vs tors. theta energy: -102.647 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: 9, replica: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -1725.356088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.356088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.689552 (E_RNA) where: Base-Base interactions energy: -1103.998 where: short stacking energy: -514.434 Base-Backbone interact. energy: -1.420 local terms energy: -621.271794 where: bonds (distance) C4'-P energy: -127.929 bonds (distance) P-C4' energy: -142.321 flat angles C4'-P-C4' energy: -149.355 flat angles P-C4'-P energy: -90.382 tors. eta vs tors. theta energy: -111.286 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: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1316.043260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.043260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.856450 (E_RNA) where: Base-Base interactions energy: -777.964 where: short stacking energy: -384.388 Base-Backbone interact. energy: -0.541 local terms energy: -538.351555 where: bonds (distance) C4'-P energy: -142.535 bonds (distance) P-C4' energy: -151.223 flat angles C4'-P-C4' energy: -117.300 flat angles P-C4'-P energy: -64.111 tors. eta vs tors. theta energy: -63.182 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: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -2987.268547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2987.268547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2987.555981 (E_RNA) where: Base-Base interactions energy: -2082.947 where: short stacking energy: -894.661 Base-Backbone interact. energy: -0.041 local terms energy: -904.568873 where: bonds (distance) C4'-P energy: -156.290 bonds (distance) P-C4' energy: -177.750 flat angles C4'-P-C4' energy: -183.702 flat angles P-C4'-P energy: -142.889 tors. eta vs tors. theta energy: -243.937 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: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -2900.556700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2900.556700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2901.029234 (E_RNA) where: Base-Base interactions energy: -2020.323 where: short stacking energy: -888.723 Base-Backbone interact. energy: -3.856 local terms energy: -876.849403 where: bonds (distance) C4'-P energy: -152.886 bonds (distance) P-C4' energy: -145.643 flat angles C4'-P-C4' energy: -196.453 flat angles P-C4'-P energy: -134.359 tors. eta vs tors. theta energy: -247.509 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: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -2796.238635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.238635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.103910 (E_RNA) where: Base-Base interactions energy: -1931.285 where: short stacking energy: -833.744 Base-Backbone interact. energy: -1.103 local terms energy: -864.716403 where: bonds (distance) C4'-P energy: -154.870 bonds (distance) P-C4' energy: -170.273 flat angles C4'-P-C4' energy: -185.258 flat angles P-C4'-P energy: -117.785 tors. eta vs tors. theta energy: -236.531 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: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -2742.037194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.037194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.006372 (E_RNA) where: Base-Base interactions energy: -1930.373 where: short stacking energy: -811.321 Base-Backbone interact. energy: -4.616 local terms energy: -808.017744 where: bonds (distance) C4'-P energy: -136.673 bonds (distance) P-C4' energy: -153.139 flat angles C4'-P-C4' energy: -188.153 flat angles P-C4'-P energy: -116.800 tors. eta vs tors. theta energy: -213.252 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: 5, replica: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -2618.291540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.291540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.856199 (E_RNA) where: Base-Base interactions energy: -1797.067 where: short stacking energy: -782.369 Base-Backbone interact. energy: 0.900 local terms energy: -822.688321 where: bonds (distance) C4'-P energy: -161.653 bonds (distance) P-C4' energy: -161.673 flat angles C4'-P-C4' energy: -171.239 flat angles P-C4'-P energy: -100.855 tors. eta vs tors. theta energy: -227.267 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: 362 Temperature: 1.150000 Total energy: -2372.453512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.453512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.818086 (E_RNA) where: Base-Base interactions energy: -1629.040 where: short stacking energy: -707.357 Base-Backbone interact. energy: -1.245 local terms energy: -742.533404 where: bonds (distance) C4'-P energy: -130.925 bonds (distance) P-C4' energy: -140.130 flat angles C4'-P-C4' energy: -161.516 flat angles P-C4'-P energy: -108.754 tors. eta vs tors. theta energy: -201.208 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: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -2185.171666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.171666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.675687 (E_RNA) where: Base-Base interactions energy: -1477.341 where: short stacking energy: -649.444 Base-Backbone interact. energy: -1.949 local terms energy: -706.386339 where: bonds (distance) C4'-P energy: -128.492 bonds (distance) P-C4' energy: -158.126 flat angles C4'-P-C4' energy: -155.288 flat angles P-C4'-P energy: -110.178 tors. eta vs tors. theta energy: -154.302 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: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1758.741364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.741364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.331830 (E_RNA) where: Base-Base interactions energy: -1178.677 where: short stacking energy: -558.211 Base-Backbone interact. energy: -1.549 local terms energy: -579.105760 where: bonds (distance) C4'-P energy: -130.051 bonds (distance) P-C4' energy: -111.441 flat angles C4'-P-C4' energy: -144.961 flat angles P-C4'-P energy: -82.469 tors. eta vs tors. theta energy: -110.185 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: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -1770.003381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.003381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.907988 (E_RNA) where: Base-Base interactions energy: -1187.812 where: short stacking energy: -485.777 Base-Backbone interact. energy: -2.178 local terms energy: -580.918142 where: bonds (distance) C4'-P energy: -136.731 bonds (distance) P-C4' energy: -138.905 flat angles C4'-P-C4' energy: -136.593 flat angles P-C4'-P energy: -69.515 tors. eta vs tors. theta energy: -99.174 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: 10, replica: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1287.142689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.142689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.839206 (E_RNA) where: Base-Base interactions energy: -808.475 where: short stacking energy: -375.438 Base-Backbone interact. energy: 7.576 local terms energy: -486.940851 where: bonds (distance) C4'-P energy: -124.108 bonds (distance) P-C4' energy: -147.467 flat angles C4'-P-C4' energy: -114.283 flat angles P-C4'-P energy: -52.396 tors. eta vs tors. theta energy: -48.687 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: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -3006.679735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3006.679735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3007.177303 (E_RNA) where: Base-Base interactions energy: -2101.871 where: short stacking energy: -886.641 Base-Backbone interact. energy: -0.747 local terms energy: -904.559453 where: bonds (distance) C4'-P energy: -164.191 bonds (distance) P-C4' energy: -173.700 flat angles C4'-P-C4' energy: -188.123 flat angles P-C4'-P energy: -131.202 tors. eta vs tors. theta energy: -247.343 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: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -2909.791962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2909.791962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2910.220484 (E_RNA) where: Base-Base interactions energy: -2023.079 where: short stacking energy: -866.476 Base-Backbone interact. energy: -1.656 local terms energy: -885.485462 where: bonds (distance) C4'-P energy: -150.670 bonds (distance) P-C4' energy: -160.210 flat angles C4'-P-C4' energy: -189.912 flat angles P-C4'-P energy: -132.809 tors. eta vs tors. theta energy: -251.884 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: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -2805.070622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2805.070622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.694957 (E_RNA) where: Base-Base interactions energy: -1938.384 where: short stacking energy: -827.601 Base-Backbone interact. energy: -5.074 local terms energy: -862.236761 where: bonds (distance) C4'-P energy: -161.215 bonds (distance) P-C4' energy: -163.905 flat angles C4'-P-C4' energy: -181.857 flat angles P-C4'-P energy: -123.125 tors. eta vs tors. theta energy: -232.135 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: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -2744.929927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.929927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.325352 (E_RNA) where: Base-Base interactions energy: -1915.462 where: short stacking energy: -809.575 Base-Backbone interact. energy: -3.161 local terms energy: -826.702286 where: bonds (distance) C4'-P energy: -142.253 bonds (distance) P-C4' energy: -149.655 flat angles C4'-P-C4' energy: -186.799 flat angles P-C4'-P energy: -119.278 tors. eta vs tors. theta energy: -228.717 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: 5, replica: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -2634.045469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.045469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.416135 (E_RNA) where: Base-Base interactions energy: -1799.225 where: short stacking energy: -791.941 Base-Backbone interact. energy: -1.317 local terms energy: -833.873964 where: bonds (distance) C4'-P energy: -156.825 bonds (distance) P-C4' energy: -166.599 flat angles C4'-P-C4' energy: -180.084 flat angles P-C4'-P energy: -107.325 tors. eta vs tors. theta energy: -223.041 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: 6, replica: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -2371.702296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.702296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.784906 (E_RNA) where: Base-Base interactions energy: -1631.858 where: short stacking energy: -694.072 Base-Backbone interact. energy: -3.206 local terms energy: -737.720293 where: bonds (distance) C4'-P energy: -141.292 bonds (distance) P-C4' energy: -136.549 flat angles C4'-P-C4' energy: -163.348 flat angles P-C4'-P energy: -110.435 tors. eta vs tors. theta energy: -186.097 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: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -2120.571033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.571033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.877367 (E_RNA) where: Base-Base interactions energy: -1387.747 where: short stacking energy: -592.021 Base-Backbone interact. energy: -0.420 local terms energy: -732.710319 where: bonds (distance) C4'-P energy: -142.143 bonds (distance) P-C4' energy: -168.660 flat angles C4'-P-C4' energy: -157.799 flat angles P-C4'-P energy: -109.946 tors. eta vs tors. theta energy: -154.162 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: 8, replica: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1798.729443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.729443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.973299 (E_RNA) where: Base-Base interactions energy: -1224.016 where: short stacking energy: -548.115 Base-Backbone interact. energy: -0.622 local terms energy: -575.334792 where: bonds (distance) C4'-P energy: -119.287 bonds (distance) P-C4' energy: -127.141 flat angles C4'-P-C4' energy: -147.818 flat angles P-C4'-P energy: -79.631 tors. eta vs tors. theta energy: -101.459 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1701.807199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.807199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.102926 (E_RNA) where: Base-Base interactions energy: -1079.080 where: short stacking energy: -512.680 Base-Backbone interact. energy: -0.029 local terms energy: -622.994022 where: bonds (distance) C4'-P energy: -135.845 bonds (distance) P-C4' energy: -144.253 flat angles C4'-P-C4' energy: -132.394 flat angles P-C4'-P energy: -99.122 tors. eta vs tors. theta energy: -111.380 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: 10, replica: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1277.488081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.488081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.199084 (E_RNA) where: Base-Base interactions energy: -731.832 where: short stacking energy: -366.314 Base-Backbone interact. energy: -0.644 local terms energy: -545.723956 where: bonds (distance) C4'-P energy: -149.869 bonds (distance) P-C4' energy: -154.340 flat angles C4'-P-C4' energy: -140.123 flat angles P-C4'-P energy: -76.385 tors. eta vs tors. theta energy: -25.007 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: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -2994.472280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2994.472280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2995.073346 (E_RNA) where: Base-Base interactions energy: -2088.339 where: short stacking energy: -892.461 Base-Backbone interact. energy: -5.507 local terms energy: -901.226428 where: bonds (distance) C4'-P energy: -168.590 bonds (distance) P-C4' energy: -171.134 flat angles C4'-P-C4' energy: -183.635 flat angles P-C4'-P energy: -122.370 tors. eta vs tors. theta energy: -255.497 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: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -2943.817891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2943.817891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2943.924070 (E_RNA) where: Base-Base interactions energy: -2059.182 where: short stacking energy: -893.451 Base-Backbone interact. energy: -2.251 local terms energy: -882.490678 where: bonds (distance) C4'-P energy: -168.476 bonds (distance) P-C4' energy: -149.846 flat angles C4'-P-C4' energy: -186.870 flat angles P-C4'-P energy: -130.837 tors. eta vs tors. theta energy: -246.461 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: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -2804.106083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.106083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.127503 (E_RNA) where: Base-Base interactions energy: -1936.002 where: short stacking energy: -827.178 Base-Backbone interact. energy: -3.477 local terms energy: -865.647978 where: bonds (distance) C4'-P energy: -166.816 bonds (distance) P-C4' energy: -163.258 flat angles C4'-P-C4' energy: -172.809 flat angles P-C4'-P energy: -128.100 tors. eta vs tors. theta energy: -234.665 Dist. restrs. and SS energy: 1.021 (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: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -2766.908917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.908917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.409237 (E_RNA) where: Base-Base interactions energy: -1946.801 where: short stacking energy: -800.655 Base-Backbone interact. energy: -2.936 local terms energy: -817.671922 where: bonds (distance) C4'-P energy: -131.413 bonds (distance) P-C4' energy: -156.015 flat angles C4'-P-C4' energy: -178.057 flat angles P-C4'-P energy: -127.043 tors. eta vs tors. theta energy: -225.144 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: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -2622.861579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.861579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.060475 (E_RNA) where: Base-Base interactions energy: -1848.063 where: short stacking energy: -790.940 Base-Backbone interact. energy: -2.522 local terms energy: -772.476247 where: bonds (distance) C4'-P energy: -134.154 bonds (distance) P-C4' energy: -131.922 flat angles C4'-P-C4' energy: -169.019 flat angles P-C4'-P energy: -113.748 tors. eta vs tors. theta energy: -223.633 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: 6, replica: 7 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -2353.202257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.202257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.955253 (E_RNA) where: Base-Base interactions energy: -1615.817 where: short stacking energy: -687.516 Base-Backbone interact. energy: -1.955 local terms energy: -736.182638 where: bonds (distance) C4'-P energy: -134.929 bonds (distance) P-C4' energy: -152.787 flat angles C4'-P-C4' energy: -172.619 flat angles P-C4'-P energy: -98.319 tors. eta vs tors. theta energy: -177.528 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: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -2136.325508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.325508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.418365 (E_RNA) where: Base-Base interactions energy: -1464.434 where: short stacking energy: -638.475 Base-Backbone interact. energy: -1.088 local terms energy: -671.896246 where: bonds (distance) C4'-P energy: -147.389 bonds (distance) P-C4' energy: -118.433 flat angles C4'-P-C4' energy: -158.365 flat angles P-C4'-P energy: -100.322 tors. eta vs tors. theta energy: -147.388 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: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1807.548500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.548500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.957194 (E_RNA) where: Base-Base interactions energy: -1205.680 where: short stacking energy: -538.469 Base-Backbone interact. energy: -0.727 local terms energy: -601.549955 where: bonds (distance) C4'-P energy: -137.802 bonds (distance) P-C4' energy: -119.086 flat angles C4'-P-C4' energy: -143.805 flat angles P-C4'-P energy: -95.842 tors. eta vs tors. theta energy: -105.016 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1700.716201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.716201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.848595 (E_RNA) where: Base-Base interactions energy: -1072.258 where: short stacking energy: -495.012 Base-Backbone interact. energy: -2.999 local terms energy: -626.592090 where: bonds (distance) C4'-P energy: -134.938 bonds (distance) P-C4' energy: -156.232 flat angles C4'-P-C4' energy: -146.888 flat angles P-C4'-P energy: -85.954 tors. eta vs tors. theta energy: -102.580 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: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -1280.166489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.166489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.740540 (E_RNA) where: Base-Base interactions energy: -758.317 where: short stacking energy: -356.586 Base-Backbone interact. energy: 0.029 local terms energy: -522.453334 where: bonds (distance) C4'-P energy: -123.919 bonds (distance) P-C4' energy: -159.402 flat angles C4'-P-C4' energy: -106.173 flat angles P-C4'-P energy: -83.531 tors. eta vs tors. theta energy: -49.428 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: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -2987.262555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2987.262555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2987.872834 (E_RNA) where: Base-Base interactions energy: -2066.052 where: short stacking energy: -902.132 Base-Backbone interact. energy: -7.923 local terms energy: -913.898003 where: bonds (distance) C4'-P energy: -158.745 bonds (distance) P-C4' energy: -156.106 flat angles C4'-P-C4' energy: -196.039 flat angles P-C4'-P energy: -145.344 tors. eta vs tors. theta energy: -257.665 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: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -2882.431240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2882.431240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2883.153910 (E_RNA) where: Base-Base interactions energy: -2041.017 where: short stacking energy: -852.366 Base-Backbone interact. energy: -5.966 local terms energy: -836.170271 where: bonds (distance) C4'-P energy: -144.539 bonds (distance) P-C4' energy: -144.837 flat angles C4'-P-C4' energy: -186.436 flat angles P-C4'-P energy: -124.146 tors. eta vs tors. theta energy: -236.213 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: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -2765.786645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.786645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.300760 (E_RNA) where: Base-Base interactions energy: -1901.534 where: short stacking energy: -840.186 Base-Backbone interact. energy: -3.013 local terms energy: -861.754283 where: bonds (distance) C4'-P energy: -156.285 bonds (distance) P-C4' energy: -163.176 flat angles C4'-P-C4' energy: -181.100 flat angles P-C4'-P energy: -121.928 tors. eta vs tors. theta energy: -239.265 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: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -2749.499084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2749.499084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.012103 (E_RNA) where: Base-Base interactions energy: -1944.071 where: short stacking energy: -824.298 Base-Backbone interact. energy: -2.083 local terms energy: -803.857994 where: bonds (distance) C4'-P energy: -139.509 bonds (distance) P-C4' energy: -142.828 flat angles C4'-P-C4' energy: -172.398 flat angles P-C4'-P energy: -116.794 tors. eta vs tors. theta energy: -232.329 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: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -2639.369828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.369828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.025972 (E_RNA) where: Base-Base interactions energy: -1814.359 where: short stacking energy: -799.541 Base-Backbone interact. energy: -0.259 local terms energy: -825.407902 where: bonds (distance) C4'-P energy: -132.754 bonds (distance) P-C4' energy: -168.832 flat angles C4'-P-C4' energy: -173.052 flat angles P-C4'-P energy: -122.282 tors. eta vs tors. theta energy: -228.488 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: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -2358.886932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.886932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.573376 (E_RNA) where: Base-Base interactions energy: -1626.145 where: short stacking energy: -712.396 Base-Backbone interact. energy: -1.449 local terms energy: -731.979211 where: bonds (distance) C4'-P energy: -154.098 bonds (distance) P-C4' energy: -140.700 flat angles C4'-P-C4' energy: -155.138 flat angles P-C4'-P energy: -102.950 tors. eta vs tors. theta energy: -179.093 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: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -2184.481446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.481446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.814132 (E_RNA) where: Base-Base interactions energy: -1490.084 where: short stacking energy: -671.851 Base-Backbone interact. energy: -4.114 local terms energy: -691.616315 where: bonds (distance) C4'-P energy: -125.668 bonds (distance) P-C4' energy: -138.085 flat angles C4'-P-C4' energy: -171.283 flat angles P-C4'-P energy: -102.434 tors. eta vs tors. theta energy: -154.147 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: 8, replica: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1848.627729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.627729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.996649 (E_RNA) where: Base-Base interactions energy: -1211.203 where: short stacking energy: -534.853 Base-Backbone interact. energy: 3.735 local terms energy: -641.528986 where: bonds (distance) C4'-P energy: -139.806 bonds (distance) P-C4' energy: -157.988 flat angles C4'-P-C4' energy: -159.927 flat angles P-C4'-P energy: -76.167 tors. eta vs tors. theta energy: -107.641 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: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1717.422074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.422074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.804051 (E_RNA) where: Base-Base interactions energy: -1155.007 where: short stacking energy: -530.033 Base-Backbone interact. energy: -5.388 local terms energy: -558.408954 where: bonds (distance) C4'-P energy: -123.572 bonds (distance) P-C4' energy: -142.313 flat angles C4'-P-C4' energy: -123.741 flat angles P-C4'-P energy: -72.636 tors. eta vs tors. theta energy: -96.146 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1316.982644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.982644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.592449 (E_RNA) where: Base-Base interactions energy: -816.488 where: short stacking energy: -406.046 Base-Backbone interact. energy: 14.400 local terms energy: -515.505188 where: bonds (distance) C4'-P energy: -129.488 bonds (distance) P-C4' energy: -117.608 flat angles C4'-P-C4' energy: -141.873 flat angles P-C4'-P energy: -78.166 tors. eta vs tors. theta energy: -48.371 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: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -3003.677157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3003.677157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3004.407232 (E_RNA) where: Base-Base interactions energy: -2070.044 where: short stacking energy: -925.069 Base-Backbone interact. energy: -8.296 local terms energy: -926.067623 where: bonds (distance) C4'-P energy: -155.502 bonds (distance) P-C4' energy: -179.687 flat angles C4'-P-C4' energy: -197.109 flat angles P-C4'-P energy: -125.536 tors. eta vs tors. theta energy: -268.233 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: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -2913.464775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2913.464775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2913.738913 (E_RNA) where: Base-Base interactions energy: -2016.292 where: short stacking energy: -849.296 Base-Backbone interact. energy: 1.734 local terms energy: -899.180439 where: bonds (distance) C4'-P energy: -174.766 bonds (distance) P-C4' energy: -171.623 flat angles C4'-P-C4' energy: -190.822 flat angles P-C4'-P energy: -136.458 tors. eta vs tors. theta energy: -225.512 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: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -2875.196043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2875.196043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2875.456191 (E_RNA) where: Base-Base interactions energy: -2012.447 where: short stacking energy: -844.248 Base-Backbone interact. energy: -3.816 local terms energy: -859.192361 where: bonds (distance) C4'-P energy: -163.765 bonds (distance) P-C4' energy: -149.987 flat angles C4'-P-C4' energy: -173.774 flat angles P-C4'-P energy: -119.376 tors. eta vs tors. theta energy: -252.291 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: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -2670.657989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.657989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.380144 (E_RNA) where: Base-Base interactions energy: -1829.029 where: short stacking energy: -808.694 Base-Backbone interact. energy: -1.773 local terms energy: -840.578665 where: bonds (distance) C4'-P energy: -153.977 bonds (distance) P-C4' energy: -149.644 flat angles C4'-P-C4' energy: -195.496 flat angles P-C4'-P energy: -107.075 tors. eta vs tors. theta energy: -234.387 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: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -2638.688746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.688746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.973400 (E_RNA) where: Base-Base interactions energy: -1834.747 where: short stacking energy: -786.664 Base-Backbone interact. energy: -1.435 local terms energy: -802.791320 where: bonds (distance) C4'-P energy: -158.439 bonds (distance) P-C4' energy: -147.617 flat angles C4'-P-C4' energy: -165.299 flat angles P-C4'-P energy: -112.568 tors. eta vs tors. theta energy: -218.868 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: 6, replica: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -2317.940368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.940368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.068793 (E_RNA) where: Base-Base interactions energy: -1583.118 where: short stacking energy: -681.915 Base-Backbone interact. energy: -2.370 local terms energy: -733.580652 where: bonds (distance) C4'-P energy: -140.492 bonds (distance) P-C4' energy: -143.622 flat angles C4'-P-C4' energy: -169.946 flat angles P-C4'-P energy: -99.487 tors. eta vs tors. theta energy: -180.034 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: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -2149.913099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.913099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.552734 (E_RNA) where: Base-Base interactions energy: -1468.702 where: short stacking energy: -631.856 Base-Backbone interact. energy: -1.474 local terms energy: -680.376536 where: bonds (distance) C4'-P energy: -125.596 bonds (distance) P-C4' energy: -139.064 flat angles C4'-P-C4' energy: -161.713 flat angles P-C4'-P energy: -92.853 tors. eta vs tors. theta energy: -161.151 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: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1870.239774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.239774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.614700 (E_RNA) where: Base-Base interactions energy: -1223.827 where: short stacking energy: -545.779 Base-Backbone interact. energy: 3.386 local terms energy: -651.173441 where: bonds (distance) C4'-P energy: -135.134 bonds (distance) P-C4' energy: -151.762 flat angles C4'-P-C4' energy: -149.807 flat angles P-C4'-P energy: -108.505 tors. eta vs tors. theta energy: -105.966 Dist. restrs. and SS energy: 1.375 (S_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: -1710.156670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.156670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.085771 (E_RNA) where: Base-Base interactions energy: -1148.610 where: short stacking energy: -480.883 Base-Backbone interact. energy: 1.878 local terms energy: -564.353396 where: bonds (distance) C4'-P energy: -114.326 bonds (distance) P-C4' energy: -144.627 flat angles C4'-P-C4' energy: -125.132 flat angles P-C4'-P energy: -89.708 tors. eta vs tors. theta energy: -90.562 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: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1282.435430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.435430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.968448 (E_RNA) where: Base-Base interactions energy: -758.316 where: short stacking energy: -385.028 Base-Backbone interact. energy: 4.093 local terms energy: -528.745058 where: bonds (distance) C4'-P energy: -128.532 bonds (distance) P-C4' energy: -124.354 flat angles C4'-P-C4' energy: -126.965 flat angles P-C4'-P energy: -90.681 tors. eta vs tors. theta energy: -58.213 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: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -2988.881621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2988.881621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2989.260799 (E_RNA) where: Base-Base interactions energy: -2057.151 where: short stacking energy: -950.350 Base-Backbone interact. energy: -4.752 local terms energy: -927.357221 where: bonds (distance) C4'-P energy: -162.125 bonds (distance) P-C4' energy: -163.901 flat angles C4'-P-C4' energy: -199.244 flat angles P-C4'-P energy: -141.689 tors. eta vs tors. theta energy: -260.398 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: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -2955.345390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2955.345390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2956.008931 (E_RNA) where: Base-Base interactions energy: -2060.598 where: short stacking energy: -868.652 Base-Backbone interact. energy: -4.848 local terms energy: -890.563260 where: bonds (distance) C4'-P energy: -155.843 bonds (distance) P-C4' energy: -172.209 flat angles C4'-P-C4' energy: -185.371 flat angles P-C4'-P energy: -123.874 tors. eta vs tors. theta energy: -253.266 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: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -2803.693163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.693163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.051127 (E_RNA) where: Base-Base interactions energy: -1980.315 where: short stacking energy: -848.392 Base-Backbone interact. energy: -3.206 local terms energy: -820.530136 where: bonds (distance) C4'-P energy: -159.546 bonds (distance) P-C4' energy: -144.876 flat angles C4'-P-C4' energy: -177.204 flat angles P-C4'-P energy: -112.335 tors. eta vs tors. theta energy: -226.569 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: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -2674.263582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.263582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.987977 (E_RNA) where: Base-Base interactions energy: -1852.499 where: short stacking energy: -822.269 Base-Backbone interact. energy: 6.332 local terms energy: -828.820817 where: bonds (distance) C4'-P energy: -154.773 bonds (distance) P-C4' energy: -157.105 flat angles C4'-P-C4' energy: -180.087 flat angles P-C4'-P energy: -113.178 tors. eta vs tors. theta energy: -223.677 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: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -2572.285503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.285503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.598371 (E_RNA) where: Base-Base interactions energy: -1776.143 where: short stacking energy: -770.343 Base-Backbone interact. energy: -1.214 local terms energy: -795.241935 where: bonds (distance) C4'-P energy: -147.675 bonds (distance) P-C4' energy: -143.168 flat angles C4'-P-C4' energy: -184.910 flat angles P-C4'-P energy: -102.306 tors. eta vs tors. theta energy: -217.182 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: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -2404.200728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.200728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.744055 (E_RNA) where: Base-Base interactions energy: -1683.728 where: short stacking energy: -737.320 Base-Backbone interact. energy: -1.327 local terms energy: -719.689069 where: bonds (distance) C4'-P energy: -147.742 bonds (distance) P-C4' energy: -136.930 flat angles C4'-P-C4' energy: -155.510 flat angles P-C4'-P energy: -94.678 tors. eta vs tors. theta energy: -184.830 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: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -2165.356180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.356180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.161456 (E_RNA) where: Base-Base interactions energy: -1484.308 where: short stacking energy: -629.553 Base-Backbone interact. energy: 1.285 local terms energy: -683.138682 where: bonds (distance) C4'-P energy: -148.156 bonds (distance) P-C4' energy: -136.575 flat angles C4'-P-C4' energy: -143.353 flat angles P-C4'-P energy: -108.080 tors. eta vs tors. theta energy: -146.974 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: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1808.804899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.804899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.100254 (E_RNA) where: Base-Base interactions energy: -1181.161 where: short stacking energy: -514.321 Base-Backbone interact. energy: -2.733 local terms energy: -625.206084 where: bonds (distance) C4'-P energy: -123.923 bonds (distance) P-C4' energy: -140.328 flat angles C4'-P-C4' energy: -162.913 flat angles P-C4'-P energy: -93.095 tors. eta vs tors. theta energy: -104.947 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: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -1765.291903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.291903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.146489 (E_RNA) where: Base-Base interactions energy: -1175.952 where: short stacking energy: -528.023 Base-Backbone interact. energy: -4.471 local terms energy: -585.723706 where: bonds (distance) C4'-P energy: -118.936 bonds (distance) P-C4' energy: -137.218 flat angles C4'-P-C4' energy: -122.142 flat angles P-C4'-P energy: -93.311 tors. eta vs tors. theta energy: -114.116 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: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1252.323509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.323509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.769335 (E_RNA) where: Base-Base interactions energy: -753.349 where: short stacking energy: -382.546 Base-Backbone interact. energy: 1.342 local terms energy: -501.762359 where: bonds (distance) C4'-P energy: -111.448 bonds (distance) P-C4' energy: -132.542 flat angles C4'-P-C4' energy: -123.280 flat angles P-C4'-P energy: -90.597 tors. eta vs tors. theta energy: -43.895 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -2994.744738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2994.744738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2995.175075 (E_RNA) where: Base-Base interactions energy: -2081.213 where: short stacking energy: -928.518 Base-Backbone interact. energy: -2.567 local terms energy: -911.395136 where: bonds (distance) C4'-P energy: -166.754 bonds (distance) P-C4' energy: -173.568 flat angles C4'-P-C4' energy: -191.360 flat angles P-C4'-P energy: -125.379 tors. eta vs tors. theta energy: -254.333 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: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -2936.024326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2936.024326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2936.467762 (E_RNA) where: Base-Base interactions energy: -2024.846 where: short stacking energy: -881.529 Base-Backbone interact. energy: -1.870 local terms energy: -909.751036 where: bonds (distance) C4'-P energy: -158.601 bonds (distance) P-C4' energy: -161.964 flat angles C4'-P-C4' energy: -190.917 flat angles P-C4'-P energy: -141.520 tors. eta vs tors. theta energy: -256.749 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: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -2812.664189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2812.664189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.871807 (E_RNA) where: Base-Base interactions energy: -1943.753 where: short stacking energy: -826.675 Base-Backbone interact. energy: -3.905 local terms energy: -865.213938 where: bonds (distance) C4'-P energy: -157.234 bonds (distance) P-C4' energy: -154.658 flat angles C4'-P-C4' energy: -187.415 flat angles P-C4'-P energy: -124.694 tors. eta vs tors. theta energy: -241.213 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: 368 Temperature: 1.050000 Total energy: -2697.004804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.004804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.388419 (E_RNA) where: Base-Base interactions energy: -1852.881 where: short stacking energy: -817.730 Base-Backbone interact. energy: -4.016 local terms energy: -840.492012 where: bonds (distance) C4'-P energy: -144.411 bonds (distance) P-C4' energy: -145.738 flat angles C4'-P-C4' energy: -189.617 flat angles P-C4'-P energy: -118.826 tors. eta vs tors. theta energy: -241.900 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: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -2570.105656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.105656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.979060 (E_RNA) where: Base-Base interactions energy: -1762.485 where: short stacking energy: -771.082 Base-Backbone interact. energy: 0.909 local terms energy: -809.402723 where: bonds (distance) C4'-P energy: -149.411 bonds (distance) P-C4' energy: -147.266 flat angles C4'-P-C4' energy: -184.272 flat angles P-C4'-P energy: -116.485 tors. eta vs tors. theta energy: -211.969 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: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -2369.720760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.720760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.152873 (E_RNA) where: Base-Base interactions energy: -1612.947 where: short stacking energy: -695.458 Base-Backbone interact. energy: -7.299 local terms energy: -749.906524 where: bonds (distance) C4'-P energy: -130.840 bonds (distance) P-C4' energy: -153.271 flat angles C4'-P-C4' energy: -160.927 flat angles P-C4'-P energy: -114.467 tors. eta vs tors. theta energy: -190.402 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: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -2191.225351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.225351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.780875 (E_RNA) where: Base-Base interactions energy: -1508.887 where: short stacking energy: -630.999 Base-Backbone interact. energy: 1.239 local terms energy: -684.132206 where: bonds (distance) C4'-P energy: -147.364 bonds (distance) P-C4' energy: -147.195 flat angles C4'-P-C4' energy: -144.412 flat angles P-C4'-P energy: -98.112 tors. eta vs tors. theta energy: -147.050 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: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1839.739593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.739593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.593771 (E_RNA) where: Base-Base interactions energy: -1211.752 where: short stacking energy: -560.561 Base-Backbone interact. energy: -2.949 local terms energy: -625.893319 where: bonds (distance) C4'-P energy: -152.383 bonds (distance) P-C4' energy: -138.332 flat angles C4'-P-C4' energy: -140.076 flat angles P-C4'-P energy: -90.223 tors. eta vs tors. theta energy: -104.878 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: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1801.141578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.141578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.106860 (E_RNA) where: Base-Base interactions energy: -1168.457 where: short stacking energy: -525.859 Base-Backbone interact. energy: 5.639 local terms energy: -640.289202 where: bonds (distance) C4'-P energy: -137.880 bonds (distance) P-C4' energy: -137.454 flat angles C4'-P-C4' energy: -160.452 flat angles P-C4'-P energy: -89.108 tors. eta vs tors. theta energy: -115.395 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: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -1212.468409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.468409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.583647 (E_RNA) where: Base-Base interactions energy: -718.597 where: short stacking energy: -329.548 Base-Backbone interact. energy: 1.444 local terms energy: -498.431335 where: bonds (distance) C4'-P energy: -137.995 bonds (distance) P-C4' energy: -133.954 flat angles C4'-P-C4' energy: -125.354 flat angles P-C4'-P energy: -69.366 tors. eta vs tors. theta energy: -31.762 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -2973.788421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2973.788421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2974.161220 (E_RNA) where: Base-Base interactions energy: -2076.069 where: short stacking energy: -916.406 Base-Backbone interact. energy: -3.281 local terms energy: -894.811163 where: bonds (distance) C4'-P energy: -155.489 bonds (distance) P-C4' energy: -166.673 flat angles C4'-P-C4' energy: -192.434 flat angles P-C4'-P energy: -124.895 tors. eta vs tors. theta energy: -255.320 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: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -2958.202669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2958.202669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2958.505296 (E_RNA) where: Base-Base interactions energy: -2054.682 where: short stacking energy: -886.257 Base-Backbone interact. energy: -2.414 local terms energy: -901.409402 where: bonds (distance) C4'-P energy: -162.150 bonds (distance) P-C4' energy: -165.594 flat angles C4'-P-C4' energy: -190.343 flat angles P-C4'-P energy: -129.763 tors. eta vs tors. theta energy: -253.559 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: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -2815.757490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2815.757490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.027851 (E_RNA) where: Base-Base interactions energy: -1962.006 where: short stacking energy: -817.055 Base-Backbone interact. energy: -0.720 local terms energy: -853.302389 where: bonds (distance) C4'-P energy: -150.802 bonds (distance) P-C4' energy: -164.924 flat angles C4'-P-C4' energy: -171.050 flat angles P-C4'-P energy: -125.532 tors. eta vs tors. theta energy: -240.993 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: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -2654.034767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.034767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.013659 (E_RNA) where: Base-Base interactions energy: -1830.042 where: short stacking energy: -781.450 Base-Backbone interact. energy: -3.628 local terms energy: -821.343595 where: bonds (distance) C4'-P energy: -153.094 bonds (distance) P-C4' energy: -146.461 flat angles C4'-P-C4' energy: -184.283 flat angles P-C4'-P energy: -116.105 tors. eta vs tors. theta energy: -221.400 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: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -2572.622350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.622350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.931443 (E_RNA) where: Base-Base interactions energy: -1798.849 where: short stacking energy: -781.610 Base-Backbone interact. energy: -1.940 local terms energy: -772.142336 where: bonds (distance) C4'-P energy: -150.955 bonds (distance) P-C4' energy: -150.492 flat angles C4'-P-C4' energy: -158.387 flat angles P-C4'-P energy: -111.220 tors. eta vs tors. theta energy: -201.090 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: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -2432.633140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.633140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.213565 (E_RNA) where: Base-Base interactions energy: -1683.923 where: short stacking energy: -749.650 Base-Backbone interact. energy: -0.704 local terms energy: -748.586191 where: bonds (distance) C4'-P energy: -145.830 bonds (distance) P-C4' energy: -139.258 flat angles C4'-P-C4' energy: -179.900 flat angles P-C4'-P energy: -100.191 tors. eta vs tors. theta energy: -183.406 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: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -2168.549501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.549501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.206554 (E_RNA) where: Base-Base interactions energy: -1476.506 where: short stacking energy: -625.248 Base-Backbone interact. energy: -4.478 local terms energy: -688.222248 where: bonds (distance) C4'-P energy: -140.606 bonds (distance) P-C4' energy: -130.862 flat angles C4'-P-C4' energy: -165.667 flat angles P-C4'-P energy: -99.882 tors. eta vs tors. theta energy: -151.205 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: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1844.877633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.877633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.982515 (E_RNA) where: Base-Base interactions energy: -1229.123 where: short stacking energy: -583.894 Base-Backbone interact. energy: -2.871 local terms energy: -613.988462 where: bonds (distance) C4'-P energy: -107.206 bonds (distance) P-C4' energy: -142.817 flat angles C4'-P-C4' energy: -141.692 flat angles P-C4'-P energy: -93.631 tors. eta vs tors. theta energy: -128.642 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: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1633.728048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.728048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.619071 (E_RNA) where: Base-Base interactions energy: -1083.585 where: short stacking energy: -464.929 Base-Backbone interact. energy: 2.736 local terms energy: -553.770579 where: bonds (distance) C4'-P energy: -97.959 bonds (distance) P-C4' energy: -134.518 flat angles C4'-P-C4' energy: -140.112 flat angles P-C4'-P energy: -94.333 tors. eta vs tors. theta energy: -86.849 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: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1237.354154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.354154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.685475 (E_RNA) where: Base-Base interactions energy: -723.386 where: short stacking energy: -364.647 Base-Backbone interact. energy: 2.992 local terms energy: -518.290925 where: bonds (distance) C4'-P energy: -124.894 bonds (distance) P-C4' energy: -131.686 flat angles C4'-P-C4' energy: -124.908 flat angles P-C4'-P energy: -85.346 tors. eta vs tors. theta energy: -51.458 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: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -2992.936618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2992.936618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2993.490063 (E_RNA) where: Base-Base interactions energy: -2095.323 where: short stacking energy: -931.594 Base-Backbone interact. energy: -4.787 local terms energy: -893.380381 where: bonds (distance) C4'-P energy: -163.525 bonds (distance) P-C4' energy: -145.436 flat angles C4'-P-C4' energy: -199.659 flat angles P-C4'-P energy: -129.717 tors. eta vs tors. theta energy: -255.043 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: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -2919.178144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2919.178144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.688562 (E_RNA) where: Base-Base interactions energy: -2059.406 where: short stacking energy: -858.255 Base-Backbone interact. energy: -2.717 local terms energy: -857.565129 where: bonds (distance) C4'-P energy: -159.525 bonds (distance) P-C4' energy: -155.926 flat angles C4'-P-C4' energy: -178.323 flat angles P-C4'-P energy: -124.406 tors. eta vs tors. theta energy: -239.385 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: 3, replica: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -2825.076922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2825.076922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2825.712667 (E_RNA) where: Base-Base interactions energy: -1966.407 where: short stacking energy: -863.403 Base-Backbone interact. energy: 1.864 local terms energy: -861.168892 where: bonds (distance) C4'-P energy: -159.543 bonds (distance) P-C4' energy: -170.448 flat angles C4'-P-C4' energy: -180.921 flat angles P-C4'-P energy: -118.341 tors. eta vs tors. theta energy: -231.915 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: 370 Temperature: 1.050000 Total energy: -2674.330720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.330720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.615686 (E_RNA) where: Base-Base interactions energy: -1860.964 where: short stacking energy: -806.080 Base-Backbone interact. energy: -2.300 local terms energy: -812.351651 where: bonds (distance) C4'-P energy: -146.818 bonds (distance) P-C4' energy: -146.720 flat angles C4'-P-C4' energy: -177.563 flat angles P-C4'-P energy: -107.628 tors. eta vs tors. theta energy: -233.622 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -2576.964485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.964485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.305175 (E_RNA) where: Base-Base interactions energy: -1788.571 where: short stacking energy: -754.073 Base-Backbone interact. energy: -2.080 local terms energy: -786.654444 where: bonds (distance) C4'-P energy: -141.259 bonds (distance) P-C4' energy: -155.090 flat angles C4'-P-C4' energy: -172.175 flat angles P-C4'-P energy: -108.115 tors. eta vs tors. theta energy: -210.015 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: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -2408.293776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.293776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.104424 (E_RNA) where: Base-Base interactions energy: -1699.686 where: short stacking energy: -714.804 Base-Backbone interact. energy: -1.497 local terms energy: -707.921945 where: bonds (distance) C4'-P energy: -109.548 bonds (distance) P-C4' energy: -134.183 flat angles C4'-P-C4' energy: -173.930 flat angles P-C4'-P energy: -101.222 tors. eta vs tors. theta energy: -189.038 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: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -2199.459590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.459590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.377750 (E_RNA) where: Base-Base interactions energy: -1522.871 where: short stacking energy: -646.107 Base-Backbone interact. energy: -0.667 local terms energy: -676.839306 where: bonds (distance) C4'-P energy: -140.596 bonds (distance) P-C4' energy: -135.348 flat angles C4'-P-C4' energy: -147.772 flat angles P-C4'-P energy: -94.924 tors. eta vs tors. theta energy: -158.200 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: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1865.117789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.117789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.371929 (E_RNA) where: Base-Base interactions energy: -1269.741 where: short stacking energy: -564.851 Base-Backbone interact. energy: 1.479 local terms energy: -598.110032 where: bonds (distance) C4'-P energy: -127.354 bonds (distance) P-C4' energy: -131.968 flat angles C4'-P-C4' energy: -129.711 flat angles P-C4'-P energy: -88.691 tors. eta vs tors. theta energy: -120.385 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: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1660.962833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.962833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.855083 (E_RNA) where: Base-Base interactions energy: -1045.544 where: short stacking energy: -487.067 Base-Backbone interact. energy: 5.909 local terms energy: -622.219218 where: bonds (distance) C4'-P energy: -126.370 bonds (distance) P-C4' energy: -152.511 flat angles C4'-P-C4' energy: -142.960 flat angles P-C4'-P energy: -99.267 tors. eta vs tors. theta energy: -101.111 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1220.430050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.430050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.677392 (E_RNA) where: Base-Base interactions energy: -738.494 where: short stacking energy: -366.433 Base-Backbone interact. energy: -0.983 local terms energy: -481.200577 where: bonds (distance) C4'-P energy: -116.554 bonds (distance) P-C4' energy: -137.621 flat angles C4'-P-C4' energy: -119.671 flat angles P-C4'-P energy: -73.341 tors. eta vs tors. theta energy: -34.013 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: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -2984.602137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2984.602137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2985.176902 (E_RNA) where: Base-Base interactions energy: -2063.691 where: short stacking energy: -936.649 Base-Backbone interact. energy: -3.739 local terms energy: -917.746679 where: bonds (distance) C4'-P energy: -161.188 bonds (distance) P-C4' energy: -170.101 flat angles C4'-P-C4' energy: -196.541 flat angles P-C4'-P energy: -131.280 tors. eta vs tors. theta energy: -258.637 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: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -2914.473028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2914.473028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.640266 (E_RNA) where: Base-Base interactions energy: -2052.114 where: short stacking energy: -864.056 Base-Backbone interact. energy: -3.264 local terms energy: -859.261913 where: bonds (distance) C4'-P energy: -146.861 bonds (distance) P-C4' energy: -155.319 flat angles C4'-P-C4' energy: -184.900 flat angles P-C4'-P energy: -127.154 tors. eta vs tors. theta energy: -245.028 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: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -2862.355110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2862.355110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2862.816806 (E_RNA) where: Base-Base interactions energy: -2010.230 where: short stacking energy: -849.271 Base-Backbone interact. energy: -5.597 local terms energy: -846.990320 where: bonds (distance) C4'-P energy: -146.946 bonds (distance) P-C4' energy: -158.142 flat angles C4'-P-C4' energy: -187.202 flat angles P-C4'-P energy: -126.958 tors. eta vs tors. theta energy: -227.742 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: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -2725.728294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.728294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.809828 (E_RNA) where: Base-Base interactions energy: -1905.455 where: short stacking energy: -823.670 Base-Backbone interact. energy: -1.331 local terms energy: -820.023459 where: bonds (distance) C4'-P energy: -149.427 bonds (distance) P-C4' energy: -142.743 flat angles C4'-P-C4' energy: -189.447 flat angles P-C4'-P energy: -107.247 tors. eta vs tors. theta energy: -231.160 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: 5, replica: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -2615.194302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.194302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.715023 (E_RNA) where: Base-Base interactions energy: -1804.966 where: short stacking energy: -794.472 Base-Backbone interact. energy: -4.116 local terms energy: -806.632631 where: bonds (distance) C4'-P energy: -145.151 bonds (distance) P-C4' energy: -156.417 flat angles C4'-P-C4' energy: -171.502 flat angles P-C4'-P energy: -116.636 tors. eta vs tors. theta energy: -216.927 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: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -2396.307857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.307857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.821247 (E_RNA) where: Base-Base interactions energy: -1673.992 where: short stacking energy: -668.507 Base-Backbone interact. energy: -4.451 local terms energy: -718.378665 where: bonds (distance) C4'-P energy: -135.391 bonds (distance) P-C4' energy: -141.424 flat angles C4'-P-C4' energy: -168.942 flat angles P-C4'-P energy: -101.287 tors. eta vs tors. theta energy: -171.336 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: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -2224.295817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.295817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.506686 (E_RNA) where: Base-Base interactions energy: -1513.697 where: short stacking energy: -658.647 Base-Backbone interact. energy: -3.086 local terms energy: -708.724218 where: bonds (distance) C4'-P energy: -139.781 bonds (distance) P-C4' energy: -127.749 flat angles C4'-P-C4' energy: -166.175 flat angles P-C4'-P energy: -94.640 tors. eta vs tors. theta energy: -180.378 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: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1887.325513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.325513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.238067 (E_RNA) where: Base-Base interactions energy: -1277.271 where: short stacking energy: -553.529 Base-Backbone interact. energy: 2.924 local terms energy: -613.891780 where: bonds (distance) C4'-P energy: -136.644 bonds (distance) P-C4' energy: -129.254 flat angles C4'-P-C4' energy: -155.387 flat angles P-C4'-P energy: -93.586 tors. eta vs tors. theta energy: -99.021 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: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1660.109379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.109379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.816365 (E_RNA) where: Base-Base interactions energy: -1072.794 where: short stacking energy: -494.990 Base-Backbone interact. energy: 0.562 local terms energy: -588.584324 where: bonds (distance) C4'-P energy: -137.324 bonds (distance) P-C4' energy: -147.139 flat angles C4'-P-C4' energy: -141.023 flat angles P-C4'-P energy: -69.249 tors. eta vs tors. theta energy: -93.849 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: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -1283.605824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.605824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.415870 (E_RNA) where: Base-Base interactions energy: -756.240 where: short stacking energy: -386.181 Base-Backbone interact. energy: 2.800 local terms energy: -530.975694 where: bonds (distance) C4'-P energy: -127.649 bonds (distance) P-C4' energy: -135.569 flat angles C4'-P-C4' energy: -145.316 flat angles P-C4'-P energy: -73.832 tors. eta vs tors. theta energy: -48.611 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: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -3007.563090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3007.563090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3007.893807 (E_RNA) where: Base-Base interactions energy: -2113.204 where: short stacking energy: -923.441 Base-Backbone interact. energy: -5.218 local terms energy: -889.471732 where: bonds (distance) C4'-P energy: -154.615 bonds (distance) P-C4' energy: -155.483 flat angles C4'-P-C4' energy: -193.171 flat angles P-C4'-P energy: -127.989 tors. eta vs tors. theta energy: -258.214 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: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -2938.387757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2938.387757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2938.801117 (E_RNA) where: Base-Base interactions energy: -2041.934 where: short stacking energy: -876.336 Base-Backbone interact. energy: -4.312 local terms energy: -892.555411 where: bonds (distance) C4'-P energy: -147.753 bonds (distance) P-C4' energy: -163.021 flat angles C4'-P-C4' energy: -200.466 flat angles P-C4'-P energy: -138.114 tors. eta vs tors. theta energy: -243.201 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: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -2864.001025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2864.001025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2864.551484 (E_RNA) where: Base-Base interactions energy: -2015.577 where: short stacking energy: -850.627 Base-Backbone interact. energy: 3.280 local terms energy: -852.254496 where: bonds (distance) C4'-P energy: -152.351 bonds (distance) P-C4' energy: -174.416 flat angles C4'-P-C4' energy: -184.941 flat angles P-C4'-P energy: -114.832 tors. eta vs tors. theta energy: -225.713 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: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -2675.646271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.646271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.152521 (E_RNA) where: Base-Base interactions energy: -1883.695 where: short stacking energy: -802.907 Base-Backbone interact. energy: -4.007 local terms energy: -788.449824 where: bonds (distance) C4'-P energy: -155.409 bonds (distance) P-C4' energy: -145.643 flat angles C4'-P-C4' energy: -167.455 flat angles P-C4'-P energy: -106.208 tors. eta vs tors. theta energy: -213.735 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: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -2692.960734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.960734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.500217 (E_RNA) where: Base-Base interactions energy: -1851.618 where: short stacking energy: -816.369 Base-Backbone interact. energy: -1.734 local terms energy: -840.147950 where: bonds (distance) C4'-P energy: -150.667 bonds (distance) P-C4' energy: -136.602 flat angles C4'-P-C4' energy: -190.271 flat angles P-C4'-P energy: -127.774 tors. eta vs tors. theta energy: -234.834 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: 372 Temperature: 1.150000 Total energy: -2353.733686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.733686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.939067 (E_RNA) where: Base-Base interactions energy: -1602.731 where: short stacking energy: -680.358 Base-Backbone interact. energy: -3.225 local terms energy: -748.983470 where: bonds (distance) C4'-P energy: -145.834 bonds (distance) P-C4' energy: -148.782 flat angles C4'-P-C4' energy: -170.003 flat angles P-C4'-P energy: -98.972 tors. eta vs tors. theta energy: -185.393 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: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -2236.672279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.672279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.278930 (E_RNA) where: Base-Base interactions energy: -1517.144 where: short stacking energy: -670.486 Base-Backbone interact. energy: -1.012 local terms energy: -719.122545 where: bonds (distance) C4'-P energy: -126.572 bonds (distance) P-C4' energy: -164.511 flat angles C4'-P-C4' energy: -138.721 flat angles P-C4'-P energy: -120.761 tors. eta vs tors. theta energy: -168.557 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: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1854.716654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.716654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.564396 (E_RNA) where: Base-Base interactions energy: -1222.736 where: short stacking energy: -547.422 Base-Backbone interact. energy: -2.925 local terms energy: -629.902842 where: bonds (distance) C4'-P energy: -142.828 bonds (distance) P-C4' energy: -124.709 flat angles C4'-P-C4' energy: -136.735 flat angles P-C4'-P energy: -95.704 tors. eta vs tors. theta energy: -129.928 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: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1739.562620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.562620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.998740 (E_RNA) where: Base-Base interactions energy: -1140.335 where: short stacking energy: -528.217 Base-Backbone interact. energy: 2.193 local terms energy: -602.857189 where: bonds (distance) C4'-P energy: -123.662 bonds (distance) P-C4' energy: -152.650 flat angles C4'-P-C4' energy: -122.857 flat angles P-C4'-P energy: -76.228 tors. eta vs tors. theta energy: -127.460 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -1263.066627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.066627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.830662 (E_RNA) where: Base-Base interactions energy: -751.139 where: short stacking energy: -361.411 Base-Backbone interact. energy: -3.271 local terms energy: -509.420585 where: bonds (distance) C4'-P energy: -136.177 bonds (distance) P-C4' energy: -134.787 flat angles C4'-P-C4' energy: -135.557 flat angles P-C4'-P energy: -82.893 tors. eta vs tors. theta energy: -20.006 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: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -3004.789425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3004.789425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3005.019182 (E_RNA) where: Base-Base interactions energy: -2106.429 where: short stacking energy: -899.878 Base-Backbone interact. energy: -3.043 local terms energy: -895.548032 where: bonds (distance) C4'-P energy: -155.436 bonds (distance) P-C4' energy: -174.148 flat angles C4'-P-C4' energy: -186.205 flat angles P-C4'-P energy: -133.492 tors. eta vs tors. theta energy: -246.267 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: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -2916.328404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2916.328404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2916.857512 (E_RNA) where: Base-Base interactions energy: -2068.088 where: short stacking energy: -907.605 Base-Backbone interact. energy: -3.692 local terms energy: -845.078217 where: bonds (distance) C4'-P energy: -146.721 bonds (distance) P-C4' energy: -155.429 flat angles C4'-P-C4' energy: -177.572 flat angles P-C4'-P energy: -134.067 tors. eta vs tors. theta energy: -231.289 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: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -2883.048012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2883.048012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2883.535264 (E_RNA) where: Base-Base interactions energy: -2003.535 where: short stacking energy: -840.511 Base-Backbone interact. energy: -2.851 local terms energy: -877.149061 where: bonds (distance) C4'-P energy: -148.306 bonds (distance) P-C4' energy: -172.925 flat angles C4'-P-C4' energy: -192.806 flat angles P-C4'-P energy: -123.326 tors. eta vs tors. theta energy: -239.786 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: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -2705.716948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.716948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.507976 (E_RNA) where: Base-Base interactions energy: -1847.398 where: short stacking energy: -821.971 Base-Backbone interact. energy: -2.867 local terms energy: -856.243573 where: bonds (distance) C4'-P energy: -168.509 bonds (distance) P-C4' energy: -141.256 flat angles C4'-P-C4' energy: -183.639 flat angles P-C4'-P energy: -132.119 tors. eta vs tors. theta energy: -230.721 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: 373 Temperature: 1.100000 Total energy: -2561.404107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.404107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.227459 (E_RNA) where: Base-Base interactions energy: -1782.397 where: short stacking energy: -776.120 Base-Backbone interact. energy: -5.322 local terms energy: -774.508065 where: bonds (distance) C4'-P energy: -152.137 bonds (distance) P-C4' energy: -148.723 flat angles C4'-P-C4' energy: -160.736 flat angles P-C4'-P energy: -100.446 tors. eta vs tors. theta energy: -212.467 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: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -2411.535199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.535199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.212269 (E_RNA) where: Base-Base interactions energy: -1670.768 where: short stacking energy: -676.660 Base-Backbone interact. energy: -4.127 local terms energy: -737.317042 where: bonds (distance) C4'-P energy: -142.594 bonds (distance) P-C4' energy: -158.151 flat angles C4'-P-C4' energy: -163.875 flat angles P-C4'-P energy: -99.648 tors. eta vs tors. theta energy: -173.048 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: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -2248.962291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.962291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.648569 (E_RNA) where: Base-Base interactions energy: -1549.181 where: short stacking energy: -675.062 Base-Backbone interact. energy: -1.124 local terms energy: -699.343581 where: bonds (distance) C4'-P energy: -129.102 bonds (distance) P-C4' energy: -141.852 flat angles C4'-P-C4' energy: -163.852 flat angles P-C4'-P energy: -87.843 tors. eta vs tors. theta energy: -176.694 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: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1874.603115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.603115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.938608 (E_RNA) where: Base-Base interactions energy: -1253.125 where: short stacking energy: -553.583 Base-Backbone interact. energy: -0.829 local terms energy: -620.985447 where: bonds (distance) C4'-P energy: -119.211 bonds (distance) P-C4' energy: -144.592 flat angles C4'-P-C4' energy: -135.001 flat angles P-C4'-P energy: -102.809 tors. eta vs tors. theta energy: -119.373 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: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1658.369406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.369406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.478227 (E_RNA) where: Base-Base interactions energy: -1075.494 where: short stacking energy: -479.383 Base-Backbone interact. energy: 3.244 local terms energy: -587.228033 where: bonds (distance) C4'-P energy: -138.112 bonds (distance) P-C4' energy: -132.381 flat angles C4'-P-C4' energy: -132.380 flat angles P-C4'-P energy: -88.116 tors. eta vs tors. theta energy: -96.238 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -1274.743223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.743223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.676967 (E_RNA) where: Base-Base interactions energy: -732.547 where: short stacking energy: -369.608 Base-Backbone interact. energy: 1.596 local terms energy: -544.726443 where: bonds (distance) C4'-P energy: -139.351 bonds (distance) P-C4' energy: -134.576 flat angles C4'-P-C4' energy: -139.717 flat angles P-C4'-P energy: -81.818 tors. eta vs tors. theta energy: -49.264 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: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -3005.140948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3005.140948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3005.662046 (E_RNA) where: Base-Base interactions energy: -2064.724 where: short stacking energy: -923.965 Base-Backbone interact. energy: -2.562 local terms energy: -938.375433 where: bonds (distance) C4'-P energy: -183.435 bonds (distance) P-C4' energy: -171.269 flat angles C4'-P-C4' energy: -191.382 flat angles P-C4'-P energy: -133.314 tors. eta vs tors. theta energy: -258.976 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: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -2931.746209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2931.746209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2932.258060 (E_RNA) where: Base-Base interactions energy: -2080.103 where: short stacking energy: -871.540 Base-Backbone interact. energy: 3.087 local terms energy: -855.242096 where: bonds (distance) C4'-P energy: -158.503 bonds (distance) P-C4' energy: -142.930 flat angles C4'-P-C4' energy: -195.439 flat angles P-C4'-P energy: -117.028 tors. eta vs tors. theta energy: -241.342 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: 374 Temperature: 1.000000 Total energy: -2835.966452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2835.966452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2836.253337 (E_RNA) where: Base-Base interactions energy: -1999.402 where: short stacking energy: -834.659 Base-Backbone interact. energy: -3.544 local terms energy: -833.306857 where: bonds (distance) C4'-P energy: -150.021 bonds (distance) P-C4' energy: -155.642 flat angles C4'-P-C4' energy: -180.534 flat angles P-C4'-P energy: -122.960 tors. eta vs tors. theta energy: -224.151 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: 4, replica: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -2699.620758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.620758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.245458 (E_RNA) where: Base-Base interactions energy: -1889.181 where: short stacking energy: -839.794 Base-Backbone interact. energy: 0.656 local terms energy: -811.720555 where: bonds (distance) C4'-P energy: -123.457 bonds (distance) P-C4' energy: -160.700 flat angles C4'-P-C4' energy: -178.682 flat angles P-C4'-P energy: -117.624 tors. eta vs tors. theta energy: -231.257 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: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -2582.677067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.677067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.071162 (E_RNA) where: Base-Base interactions energy: -1809.751 where: short stacking energy: -783.565 Base-Backbone interact. energy: -4.796 local terms energy: -770.524751 where: bonds (distance) C4'-P energy: -125.846 bonds (distance) P-C4' energy: -155.943 flat angles C4'-P-C4' energy: -171.834 flat angles P-C4'-P energy: -107.503 tors. eta vs tors. theta energy: -209.399 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -2378.620980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.620980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.634087 (E_RNA) where: Base-Base interactions energy: -1655.043 where: short stacking energy: -714.355 Base-Backbone interact. energy: 0.240 local terms energy: -725.831498 where: bonds (distance) C4'-P energy: -141.060 bonds (distance) P-C4' energy: -128.550 flat angles C4'-P-C4' energy: -163.067 flat angles P-C4'-P energy: -100.737 tors. eta vs tors. theta energy: -192.418 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -2220.037678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.037678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.240712 (E_RNA) where: Base-Base interactions energy: -1504.086 where: short stacking energy: -676.034 Base-Backbone interact. energy: -2.274 local terms energy: -714.880713 where: bonds (distance) C4'-P energy: -144.811 bonds (distance) P-C4' energy: -144.457 flat angles C4'-P-C4' energy: -139.830 flat angles P-C4'-P energy: -114.389 tors. eta vs tors. theta energy: -171.394 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: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1883.017496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.017496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.316116 (E_RNA) where: Base-Base interactions energy: -1253.065 where: short stacking energy: -579.414 Base-Backbone interact. energy: -3.990 local terms energy: -627.261152 where: bonds (distance) C4'-P energy: -129.134 bonds (distance) P-C4' energy: -136.221 flat angles C4'-P-C4' energy: -152.110 flat angles P-C4'-P energy: -81.023 tors. eta vs tors. theta energy: -128.772 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: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1711.463337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.463337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.560769 (E_RNA) where: Base-Base interactions energy: -1140.660 where: short stacking energy: -521.810 Base-Backbone interact. energy: -0.797 local terms energy: -571.103925 where: bonds (distance) C4'-P energy: -140.486 bonds (distance) P-C4' energy: -119.472 flat angles C4'-P-C4' energy: -150.195 flat angles P-C4'-P energy: -57.648 tors. eta vs tors. theta energy: -103.303 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: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1243.659131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.659131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.543371 (E_RNA) where: Base-Base interactions energy: -728.052 where: short stacking energy: -355.552 Base-Backbone interact. energy: 1.426 local terms energy: -517.918028 where: bonds (distance) C4'-P energy: -121.887 bonds (distance) P-C4' energy: -137.632 flat angles C4'-P-C4' energy: -139.815 flat angles P-C4'-P energy: -83.365 tors. eta vs tors. theta energy: -35.220 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: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -3017.348863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3017.348863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3017.771143 (E_RNA) where: Base-Base interactions energy: -2124.182 where: short stacking energy: -926.333 Base-Backbone interact. energy: -8.293 local terms energy: -885.295389 where: bonds (distance) C4'-P energy: -166.056 bonds (distance) P-C4' energy: -142.962 flat angles C4'-P-C4' energy: -186.734 flat angles P-C4'-P energy: -132.151 tors. eta vs tors. theta energy: -257.392 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: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -2901.624025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2901.624025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2902.158826 (E_RNA) where: Base-Base interactions energy: -2051.539 where: short stacking energy: -872.352 Base-Backbone interact. energy: -2.458 local terms energy: -848.161661 where: bonds (distance) C4'-P energy: -151.567 bonds (distance) P-C4' energy: -169.264 flat angles C4'-P-C4' energy: -170.403 flat angles P-C4'-P energy: -127.213 tors. eta vs tors. theta energy: -229.715 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: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -2865.099796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2865.099796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2865.518752 (E_RNA) where: Base-Base interactions energy: -2013.723 where: short stacking energy: -875.712 Base-Backbone interact. energy: -2.432 local terms energy: -849.364394 where: bonds (distance) C4'-P energy: -142.773 bonds (distance) P-C4' energy: -145.674 flat angles C4'-P-C4' energy: -186.603 flat angles P-C4'-P energy: -119.670 tors. eta vs tors. theta energy: -254.644 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: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -2722.815998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.815998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.187092 (E_RNA) where: Base-Base interactions energy: -1878.274 where: short stacking energy: -833.794 Base-Backbone interact. energy: -3.144 local terms energy: -841.768354 where: bonds (distance) C4'-P energy: -144.010 bonds (distance) P-C4' energy: -166.792 flat angles C4'-P-C4' energy: -178.543 flat angles P-C4'-P energy: -120.452 tors. eta vs tors. theta energy: -231.971 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: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -2556.095872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.095872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.255234 (E_RNA) where: Base-Base interactions energy: -1762.852 where: short stacking energy: -749.474 Base-Backbone interact. energy: -2.637 local terms energy: -791.766580 where: bonds (distance) C4'-P energy: -148.572 bonds (distance) P-C4' energy: -161.302 flat angles C4'-P-C4' energy: -165.270 flat angles P-C4'-P energy: -109.184 tors. eta vs tors. theta energy: -207.438 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: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -2430.184405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.184405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.843624 (E_RNA) where: Base-Base interactions energy: -1697.080 where: short stacking energy: -736.849 Base-Backbone interact. energy: 1.330 local terms energy: -735.093550 where: bonds (distance) C4'-P energy: -135.893 bonds (distance) P-C4' energy: -137.537 flat angles C4'-P-C4' energy: -180.186 flat angles P-C4'-P energy: -101.100 tors. eta vs tors. theta energy: -180.378 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: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -2175.663161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.663161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.030336 (E_RNA) where: Base-Base interactions energy: -1455.350 where: short stacking energy: -643.378 Base-Backbone interact. energy: -2.998 local terms energy: -717.682417 where: bonds (distance) C4'-P energy: -144.562 bonds (distance) P-C4' energy: -141.212 flat angles C4'-P-C4' energy: -159.045 flat angles P-C4'-P energy: -91.619 tors. eta vs tors. theta energy: -181.245 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: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1919.029624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.029624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.046225 (E_RNA) where: Base-Base interactions energy: -1310.429 where: short stacking energy: -590.943 Base-Backbone interact. energy: 4.575 local terms energy: -614.192628 where: bonds (distance) C4'-P energy: -126.696 bonds (distance) P-C4' energy: -119.792 flat angles C4'-P-C4' energy: -135.670 flat angles P-C4'-P energy: -90.621 tors. eta vs tors. theta energy: -141.414 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: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1768.637391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.637391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.134039 (E_RNA) where: Base-Base interactions energy: -1172.672 where: short stacking energy: -518.664 Base-Backbone interact. energy: -1.495 local terms energy: -594.966355 where: bonds (distance) C4'-P energy: -145.005 bonds (distance) P-C4' energy: -143.070 flat angles C4'-P-C4' energy: -143.224 flat angles P-C4'-P energy: -69.529 tors. eta vs tors. theta energy: -94.139 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: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1221.122087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.122087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.732891 (E_RNA) where: Base-Base interactions energy: -739.970 where: short stacking energy: -369.682 Base-Backbone interact. energy: 5.118 local terms energy: -486.880992 where: bonds (distance) C4'-P energy: -127.970 bonds (distance) P-C4' energy: -114.133 flat angles C4'-P-C4' energy: -102.336 flat angles P-C4'-P energy: -93.426 tors. eta vs tors. theta energy: -49.016 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: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -2999.264138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2999.264138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2999.821990 (E_RNA) where: Base-Base interactions energy: -2110.247 where: short stacking energy: -927.177 Base-Backbone interact. energy: -1.744 local terms energy: -887.830906 where: bonds (distance) C4'-P energy: -154.776 bonds (distance) P-C4' energy: -150.520 flat angles C4'-P-C4' energy: -202.792 flat angles P-C4'-P energy: -125.793 tors. eta vs tors. theta energy: -253.949 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: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -2893.188448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2893.188448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.416797 (E_RNA) where: Base-Base interactions energy: -2037.584 where: short stacking energy: -859.060 Base-Backbone interact. energy: -3.578 local terms energy: -852.254577 where: bonds (distance) C4'-P energy: -154.198 bonds (distance) P-C4' energy: -174.049 flat angles C4'-P-C4' energy: -180.333 flat angles P-C4'-P energy: -124.102 tors. eta vs tors. theta energy: -219.573 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: 376 Temperature: 1.000000 Total energy: -2854.603364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2854.603364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.975333 (E_RNA) where: Base-Base interactions energy: -1979.626 where: short stacking energy: -854.588 Base-Backbone interact. energy: -4.579 local terms energy: -870.770452 where: bonds (distance) C4'-P energy: -157.181 bonds (distance) P-C4' energy: -168.107 flat angles C4'-P-C4' energy: -178.419 flat angles P-C4'-P energy: -125.837 tors. eta vs tors. theta energy: -241.226 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: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -2667.074868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.074868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.463536 (E_RNA) where: Base-Base interactions energy: -1824.911 where: short stacking energy: -832.396 Base-Backbone interact. energy: -1.396 local terms energy: -841.156091 where: bonds (distance) C4'-P energy: -152.841 bonds (distance) P-C4' energy: -141.509 flat angles C4'-P-C4' energy: -192.269 flat angles P-C4'-P energy: -122.432 tors. eta vs tors. theta energy: -232.105 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: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -2586.165498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.165498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.025269 (E_RNA) where: Base-Base interactions energy: -1763.779 where: short stacking energy: -772.812 Base-Backbone interact. energy: -2.745 local terms energy: -821.501042 where: bonds (distance) C4'-P energy: -150.686 bonds (distance) P-C4' energy: -157.233 flat angles C4'-P-C4' energy: -173.682 flat angles P-C4'-P energy: -134.907 tors. eta vs tors. theta energy: -204.993 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -2372.583565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.583565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.197666 (E_RNA) where: Base-Base interactions energy: -1636.096 where: short stacking energy: -694.610 Base-Backbone interact. energy: -2.639 local terms energy: -734.461987 where: bonds (distance) C4'-P energy: -130.911 bonds (distance) P-C4' energy: -142.450 flat angles C4'-P-C4' energy: -163.406 flat angles P-C4'-P energy: -113.223 tors. eta vs tors. theta energy: -184.472 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: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -2166.114727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.114727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.363980 (E_RNA) where: Base-Base interactions energy: -1452.657 where: short stacking energy: -643.028 Base-Backbone interact. energy: -3.407 local terms energy: -711.299832 where: bonds (distance) C4'-P energy: -142.115 bonds (distance) P-C4' energy: -147.421 flat angles C4'-P-C4' energy: -160.652 flat angles P-C4'-P energy: -108.632 tors. eta vs tors. theta energy: -152.480 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1897.913648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.913648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.625097 (E_RNA) where: Base-Base interactions energy: -1262.179 where: short stacking energy: -582.951 Base-Backbone interact. energy: 1.311 local terms energy: -637.756923 where: bonds (distance) C4'-P energy: -140.327 bonds (distance) P-C4' energy: -127.113 flat angles C4'-P-C4' energy: -164.768 flat angles P-C4'-P energy: -77.082 tors. eta vs tors. theta energy: -128.466 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: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -1709.003952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.003952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.875822 (E_RNA) where: Base-Base interactions energy: -1098.886 where: short stacking energy: -498.504 Base-Backbone interact. energy: -0.738 local terms energy: -610.252180 where: bonds (distance) C4'-P energy: -142.235 bonds (distance) P-C4' energy: -124.927 flat angles C4'-P-C4' energy: -146.308 flat angles P-C4'-P energy: -94.277 tors. eta vs tors. theta energy: -102.506 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: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -1230.994093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.994093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.886340 (E_RNA) where: Base-Base interactions energy: -733.976 where: short stacking energy: -351.489 Base-Backbone interact. energy: 0.671 local terms energy: -498.581678 where: bonds (distance) C4'-P energy: -120.229 bonds (distance) P-C4' energy: -139.291 flat angles C4'-P-C4' energy: -122.449 flat angles P-C4'-P energy: -78.776 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -3008.552049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3008.552049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3009.155749 (E_RNA) where: Base-Base interactions energy: -2058.442 where: short stacking energy: -916.217 Base-Backbone interact. energy: -2.931 local terms energy: -947.782827 where: bonds (distance) C4'-P energy: -169.757 bonds (distance) P-C4' energy: -185.446 flat angles C4'-P-C4' energy: -188.524 flat angles P-C4'-P energy: -145.124 tors. eta vs tors. theta energy: -258.932 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: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -2931.690266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2931.690266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2932.189034 (E_RNA) where: Base-Base interactions energy: -2069.152 where: short stacking energy: -913.625 Base-Backbone interact. energy: 0.015 local terms energy: -863.051659 where: bonds (distance) C4'-P energy: -155.682 bonds (distance) P-C4' energy: -157.010 flat angles C4'-P-C4' energy: -174.610 flat angles P-C4'-P energy: -125.251 tors. eta vs tors. theta energy: -250.498 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: 377 Temperature: 1.000000 Total energy: -2790.637034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.637034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.867989 (E_RNA) where: Base-Base interactions energy: -1974.501 where: short stacking energy: -833.786 Base-Backbone interact. energy: -5.515 local terms energy: -810.852323 where: bonds (distance) C4'-P energy: -141.886 bonds (distance) P-C4' energy: -155.260 flat angles C4'-P-C4' energy: -172.566 flat angles P-C4'-P energy: -114.670 tors. eta vs tors. theta energy: -226.471 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: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -2723.282936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.282936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.836329 (E_RNA) where: Base-Base interactions energy: -1884.004 where: short stacking energy: -841.384 Base-Backbone interact. energy: -1.080 local terms energy: -838.751747 where: bonds (distance) C4'-P energy: -158.760 bonds (distance) P-C4' energy: -159.875 flat angles C4'-P-C4' energy: -172.269 flat angles P-C4'-P energy: -118.565 tors. eta vs tors. theta energy: -229.283 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: 377 Temperature: 1.100000 Total energy: -2537.072744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.072744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.832177 (E_RNA) where: Base-Base interactions energy: -1772.090 where: short stacking energy: -764.867 Base-Backbone interact. energy: -0.592 local terms energy: -766.149418 where: bonds (distance) C4'-P energy: -139.641 bonds (distance) P-C4' energy: -132.275 flat angles C4'-P-C4' energy: -167.116 flat angles P-C4'-P energy: -124.051 tors. eta vs tors. theta energy: -203.067 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -2376.021819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.021819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.482794 (E_RNA) where: Base-Base interactions energy: -1636.776 where: short stacking energy: -698.590 Base-Backbone interact. energy: 2.692 local terms energy: -742.398691 where: bonds (distance) C4'-P energy: -132.795 bonds (distance) P-C4' energy: -151.055 flat angles C4'-P-C4' energy: -156.794 flat angles P-C4'-P energy: -108.307 tors. eta vs tors. theta energy: -193.446 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: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -2205.095978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.095978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.414046 (E_RNA) where: Base-Base interactions energy: -1511.156 where: short stacking energy: -665.453 Base-Backbone interact. energy: -1.891 local terms energy: -692.366858 where: bonds (distance) C4'-P energy: -150.781 bonds (distance) P-C4' energy: -149.495 flat angles C4'-P-C4' energy: -145.008 flat angles P-C4'-P energy: -81.290 tors. eta vs tors. theta energy: -165.793 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: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1891.240942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.240942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.814793 (E_RNA) where: Base-Base interactions energy: -1274.500 where: short stacking energy: -566.749 Base-Backbone interact. energy: -0.852 local terms energy: -617.463472 where: bonds (distance) C4'-P energy: -136.272 bonds (distance) P-C4' energy: -137.639 flat angles C4'-P-C4' energy: -134.600 flat angles P-C4'-P energy: -68.781 tors. eta vs tors. theta energy: -140.172 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: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1763.169993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.169993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.946992 (E_RNA) where: Base-Base interactions energy: -1138.656 where: short stacking energy: -505.804 Base-Backbone interact. energy: -0.840 local terms energy: -624.450405 where: bonds (distance) C4'-P energy: -144.735 bonds (distance) P-C4' energy: -155.066 flat angles C4'-P-C4' energy: -127.789 flat angles P-C4'-P energy: -83.035 tors. eta vs tors. theta energy: -113.826 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: 10, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1272.564360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.564360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.191782 (E_RNA) where: Base-Base interactions energy: -745.685 where: short stacking energy: -384.432 Base-Backbone interact. energy: 3.972 local terms energy: -532.478236 where: bonds (distance) C4'-P energy: -137.466 bonds (distance) P-C4' energy: -120.521 flat angles C4'-P-C4' energy: -139.328 flat angles P-C4'-P energy: -88.476 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -3012.283936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3012.283936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3012.961204 (E_RNA) where: Base-Base interactions energy: -2077.904 where: short stacking energy: -915.766 Base-Backbone interact. energy: -3.192 local terms energy: -931.864693 where: bonds (distance) C4'-P energy: -171.248 bonds (distance) P-C4' energy: -183.927 flat angles C4'-P-C4' energy: -180.839 flat angles P-C4'-P energy: -146.134 tors. eta vs tors. theta energy: -249.716 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: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -2908.160068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2908.160068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2908.674744 (E_RNA) where: Base-Base interactions energy: -2050.673 where: short stacking energy: -897.313 Base-Backbone interact. energy: -4.864 local terms energy: -853.137971 where: bonds (distance) C4'-P energy: -163.414 bonds (distance) P-C4' energy: -142.589 flat angles C4'-P-C4' energy: -181.105 flat angles P-C4'-P energy: -117.149 tors. eta vs tors. theta energy: -248.881 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: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -2777.238617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.238617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.669988 (E_RNA) where: Base-Base interactions energy: -1967.389 where: short stacking energy: -835.915 Base-Backbone interact. energy: -2.857 local terms energy: -807.423470 where: bonds (distance) C4'-P energy: -149.283 bonds (distance) P-C4' energy: -146.730 flat angles C4'-P-C4' energy: -177.542 flat angles P-C4'-P energy: -108.597 tors. eta vs tors. theta energy: -225.271 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: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -2750.935897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.935897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.203032 (E_RNA) where: Base-Base interactions energy: -1906.400 where: short stacking energy: -802.288 Base-Backbone interact. energy: -3.345 local terms energy: -841.457540 where: bonds (distance) C4'-P energy: -160.018 bonds (distance) P-C4' energy: -164.843 flat angles C4'-P-C4' energy: -172.641 flat angles P-C4'-P energy: -114.390 tors. eta vs tors. theta energy: -229.565 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: 378 Temperature: 1.100000 Total energy: -2571.600682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.600682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.369685 (E_RNA) where: Base-Base interactions energy: -1789.502 where: short stacking energy: -754.410 Base-Backbone interact. energy: -0.672 local terms energy: -782.195278 where: bonds (distance) C4'-P energy: -132.571 bonds (distance) P-C4' energy: -149.685 flat angles C4'-P-C4' energy: -170.945 flat angles P-C4'-P energy: -134.562 tors. eta vs tors. theta energy: -194.433 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: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -2348.090572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.090572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.648326 (E_RNA) where: Base-Base interactions energy: -1631.064 where: short stacking energy: -702.241 Base-Backbone interact. energy: -1.357 local terms energy: -716.227496 where: bonds (distance) C4'-P energy: -133.144 bonds (distance) P-C4' energy: -146.550 flat angles C4'-P-C4' energy: -162.618 flat angles P-C4'-P energy: -111.139 tors. eta vs tors. theta energy: -162.777 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: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -2263.598879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.598879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.236557 (E_RNA) where: Base-Base interactions energy: -1538.156 where: short stacking energy: -686.066 Base-Backbone interact. energy: -1.606 local terms energy: -724.475334 where: bonds (distance) C4'-P energy: -131.883 bonds (distance) P-C4' energy: -149.967 flat angles C4'-P-C4' energy: -153.529 flat angles P-C4'-P energy: -112.968 tors. eta vs tors. theta energy: -176.128 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: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -1918.352541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.352541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.845636 (E_RNA) where: Base-Base interactions energy: -1320.797 where: short stacking energy: -571.173 Base-Backbone interact. energy: -0.650 local terms energy: -597.398444 where: bonds (distance) C4'-P energy: -133.549 bonds (distance) P-C4' energy: -104.810 flat angles C4'-P-C4' energy: -143.693 flat angles P-C4'-P energy: -105.927 tors. eta vs tors. theta energy: -109.420 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: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -1702.501627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.501627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.304527 (E_RNA) where: Base-Base interactions energy: -1101.176 where: short stacking energy: -477.009 Base-Backbone interact. energy: -2.348 local terms energy: -599.780245 where: bonds (distance) C4'-P energy: -129.025 bonds (distance) P-C4' energy: -138.996 flat angles C4'-P-C4' energy: -136.011 flat angles P-C4'-P energy: -95.441 tors. eta vs tors. theta energy: -100.307 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: 10, replica: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1244.407652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.407652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.960678 (E_RNA) where: Base-Base interactions energy: -731.975 where: short stacking energy: -385.311 Base-Backbone interact. energy: -3.651 local terms energy: -510.334571 where: bonds (distance) C4'-P energy: -123.979 bonds (distance) P-C4' energy: -151.052 flat angles C4'-P-C4' energy: -132.766 flat angles P-C4'-P energy: -65.271 tors. eta vs tors. theta energy: -37.266 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: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -3030.281343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3030.281343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3030.617220 (E_RNA) where: Base-Base interactions energy: -2107.811 where: short stacking energy: -903.977 Base-Backbone interact. energy: 1.192 local terms energy: -923.998826 where: bonds (distance) C4'-P energy: -163.045 bonds (distance) P-C4' energy: -167.868 flat angles C4'-P-C4' energy: -198.884 flat angles P-C4'-P energy: -133.277 tors. eta vs tors. theta energy: -260.925 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: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -2949.013434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2949.013434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2949.538017 (E_RNA) where: Base-Base interactions energy: -2073.991 where: short stacking energy: -910.092 Base-Backbone interact. energy: 3.758 local terms energy: -879.305180 where: bonds (distance) C4'-P energy: -145.646 bonds (distance) P-C4' energy: -162.248 flat angles C4'-P-C4' energy: -184.126 flat angles P-C4'-P energy: -139.091 tors. eta vs tors. theta energy: -248.194 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: 379 Temperature: 1.000000 Total energy: -2802.592447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.592447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.955816 (E_RNA) where: Base-Base interactions energy: -1977.003 where: short stacking energy: -798.797 Base-Backbone interact. energy: -2.928 local terms energy: -823.025497 where: bonds (distance) C4'-P energy: -154.766 bonds (distance) P-C4' energy: -153.150 flat angles C4'-P-C4' energy: -177.129 flat angles P-C4'-P energy: -126.904 tors. eta vs tors. theta energy: -211.076 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: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -2713.911293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.911293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.878133 (E_RNA) where: Base-Base interactions energy: -1895.973 where: short stacking energy: -799.470 Base-Backbone interact. energy: -1.847 local terms energy: -817.058122 where: bonds (distance) C4'-P energy: -135.269 bonds (distance) P-C4' energy: -163.310 flat angles C4'-P-C4' energy: -176.385 flat angles P-C4'-P energy: -107.364 tors. eta vs tors. theta energy: -234.730 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: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -2574.964911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.964911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.652630 (E_RNA) where: Base-Base interactions energy: -1803.595 where: short stacking energy: -773.343 Base-Backbone interact. energy: -2.843 local terms energy: -770.214393 where: bonds (distance) C4'-P energy: -137.194 bonds (distance) P-C4' energy: -150.164 flat angles C4'-P-C4' energy: -169.000 flat angles P-C4'-P energy: -106.417 tors. eta vs tors. theta energy: -207.440 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -2377.963588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.963588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.562445 (E_RNA) where: Base-Base interactions energy: -1644.442 where: short stacking energy: -679.088 Base-Backbone interact. energy: -3.601 local terms energy: -730.519317 where: bonds (distance) C4'-P energy: -134.431 bonds (distance) P-C4' energy: -151.596 flat angles C4'-P-C4' energy: -162.494 flat angles P-C4'-P energy: -108.884 tors. eta vs tors. theta energy: -173.114 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: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -2170.818613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.818613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.504129 (E_RNA) where: Base-Base interactions energy: -1480.128 where: short stacking energy: -651.798 Base-Backbone interact. energy: 3.016 local terms energy: -694.392206 where: bonds (distance) C4'-P energy: -138.966 bonds (distance) P-C4' energy: -126.376 flat angles C4'-P-C4' energy: -157.323 flat angles P-C4'-P energy: -99.597 tors. eta vs tors. theta energy: -172.129 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: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1932.085422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.085422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.690712 (E_RNA) where: Base-Base interactions energy: -1272.848 where: short stacking energy: -589.863 Base-Backbone interact. energy: 0.911 local terms energy: -660.753749 where: bonds (distance) C4'-P energy: -159.367 bonds (distance) P-C4' energy: -151.344 flat angles C4'-P-C4' energy: -151.971 flat angles P-C4'-P energy: -76.339 tors. eta vs tors. theta energy: -121.732 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: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -1719.494554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.494554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.559948 (E_RNA) where: Base-Base interactions energy: -1124.161 where: short stacking energy: -519.233 Base-Backbone interact. energy: 3.886 local terms energy: -600.284727 where: bonds (distance) C4'-P energy: -135.889 bonds (distance) P-C4' energy: -141.235 flat angles C4'-P-C4' energy: -135.592 flat angles P-C4'-P energy: -103.585 tors. eta vs tors. theta energy: -83.983 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: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1216.675489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.675489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.690976 (E_RNA) where: Base-Base interactions energy: -728.886 where: short stacking energy: -362.790 Base-Backbone interact. energy: 12.631 local terms energy: -501.435701 where: bonds (distance) C4'-P energy: -139.258 bonds (distance) P-C4' energy: -128.006 flat angles C4'-P-C4' energy: -115.451 flat angles P-C4'-P energy: -81.180 tors. eta vs tors. theta energy: -37.540 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: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -2976.443683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2976.443683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2977.207660 (E_RNA) where: Base-Base interactions energy: -2063.624 where: short stacking energy: -898.324 Base-Backbone interact. energy: -4.426 local terms energy: -909.157013 where: bonds (distance) C4'-P energy: -158.010 bonds (distance) P-C4' energy: -183.160 flat angles C4'-P-C4' energy: -178.301 flat angles P-C4'-P energy: -143.580 tors. eta vs tors. theta energy: -246.106 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: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -2930.889813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2930.889813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2931.496704 (E_RNA) where: Base-Base interactions energy: -2075.886 where: short stacking energy: -870.347 Base-Backbone interact. energy: -0.244 local terms energy: -855.366559 where: bonds (distance) C4'-P energy: -141.033 bonds (distance) P-C4' energy: -161.664 flat angles C4'-P-C4' energy: -190.124 flat angles P-C4'-P energy: -118.004 tors. eta vs tors. theta energy: -244.542 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: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -2817.395275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2817.395275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.677197 (E_RNA) where: Base-Base interactions energy: -1960.229 where: short stacking energy: -803.792 Base-Backbone interact. energy: -1.110 local terms energy: -856.337543 where: bonds (distance) C4'-P energy: -153.945 bonds (distance) P-C4' energy: -169.493 flat angles C4'-P-C4' energy: -175.791 flat angles P-C4'-P energy: -133.353 tors. eta vs tors. theta energy: -223.756 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -2777.216498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.216498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.647981 (E_RNA) where: Base-Base interactions energy: -1912.766 where: short stacking energy: -820.047 Base-Backbone interact. energy: -2.080 local terms energy: -862.801987 where: bonds (distance) C4'-P energy: -164.685 bonds (distance) P-C4' energy: -152.883 flat angles C4'-P-C4' energy: -182.832 flat angles P-C4'-P energy: -125.502 tors. eta vs tors. theta energy: -236.900 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: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -2569.193363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.193363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.703559 (E_RNA) where: Base-Base interactions energy: -1783.293 where: short stacking energy: -770.915 Base-Backbone interact. energy: -4.195 local terms energy: -782.215703 where: bonds (distance) C4'-P energy: -132.395 bonds (distance) P-C4' energy: -146.534 flat angles C4'-P-C4' energy: -162.715 flat angles P-C4'-P energy: -118.966 tors. eta vs tors. theta energy: -221.605 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: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -2385.629867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.629867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.744336 (E_RNA) where: Base-Base interactions energy: -1685.519 where: short stacking energy: -723.460 Base-Backbone interact. energy: 3.750 local terms energy: -704.974817 where: bonds (distance) C4'-P energy: -133.785 bonds (distance) P-C4' energy: -114.531 flat angles C4'-P-C4' energy: -165.732 flat angles P-C4'-P energy: -86.163 tors. eta vs tors. theta energy: -204.764 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: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -2188.793039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.793039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.529459 (E_RNA) where: Base-Base interactions energy: -1477.678 where: short stacking energy: -628.043 Base-Backbone interact. energy: -0.137 local terms energy: -711.714096 where: bonds (distance) C4'-P energy: -154.515 bonds (distance) P-C4' energy: -143.485 flat angles C4'-P-C4' energy: -163.461 flat angles P-C4'-P energy: -103.641 tors. eta vs tors. theta energy: -146.612 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: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1927.974982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.974982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.890271 (E_RNA) where: Base-Base interactions energy: -1305.995 where: short stacking energy: -565.102 Base-Backbone interact. energy: -3.488 local terms energy: -619.407344 where: bonds (distance) C4'-P energy: -133.577 bonds (distance) P-C4' energy: -140.682 flat angles C4'-P-C4' energy: -130.423 flat angles P-C4'-P energy: -82.189 tors. eta vs tors. theta energy: -132.537 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: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1768.070165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.070165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.940215 (E_RNA) where: Base-Base interactions energy: -1162.776 where: short stacking energy: -531.289 Base-Backbone interact. energy: 0.057 local terms energy: -606.221055 where: bonds (distance) C4'-P energy: -124.774 bonds (distance) P-C4' energy: -137.081 flat angles C4'-P-C4' energy: -137.875 flat angles P-C4'-P energy: -94.492 tors. eta vs tors. theta energy: -111.999 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: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -1247.720122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.720122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.193709 (E_RNA) where: Base-Base interactions energy: -749.709 where: short stacking energy: -370.318 Base-Backbone interact. energy: -1.302 local terms energy: -497.182768 where: bonds (distance) C4'-P energy: -128.473 bonds (distance) P-C4' energy: -145.777 flat angles C4'-P-C4' energy: -96.737 flat angles P-C4'-P energy: -72.938 tors. eta vs tors. theta energy: -53.259 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: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -2984.974492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2984.974492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2985.331011 (E_RNA) where: Base-Base interactions energy: -2072.224 where: short stacking energy: -913.749 Base-Backbone interact. energy: -1.080 local terms energy: -912.027553 where: bonds (distance) C4'-P energy: -165.633 bonds (distance) P-C4' energy: -174.993 flat angles C4'-P-C4' energy: -189.788 flat angles P-C4'-P energy: -122.750 tors. eta vs tors. theta energy: -258.864 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: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -2864.553281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2864.553281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2865.133812 (E_RNA) where: Base-Base interactions energy: -2013.084 where: short stacking energy: -835.789 Base-Backbone interact. energy: 3.222 local terms energy: -855.271687 where: bonds (distance) C4'-P energy: -161.928 bonds (distance) P-C4' energy: -153.283 flat angles C4'-P-C4' energy: -189.602 flat angles P-C4'-P energy: -126.189 tors. eta vs tors. theta energy: -224.271 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: 381 Temperature: 1.000000 Total energy: -2872.030689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2872.030689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2872.394952 (E_RNA) where: Base-Base interactions energy: -2031.588 where: short stacking energy: -853.810 Base-Backbone interact. energy: -3.054 local terms energy: -837.752763 where: bonds (distance) C4'-P energy: -125.400 bonds (distance) P-C4' energy: -161.814 flat angles C4'-P-C4' energy: -199.494 flat angles P-C4'-P energy: -117.916 tors. eta vs tors. theta energy: -233.128 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: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -2712.610247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.610247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.234876 (E_RNA) where: Base-Base interactions energy: -1882.045 where: short stacking energy: -815.183 Base-Backbone interact. energy: -0.766 local terms energy: -830.423980 where: bonds (distance) C4'-P energy: -148.620 bonds (distance) P-C4' energy: -160.971 flat angles C4'-P-C4' energy: -171.309 flat angles P-C4'-P energy: -116.653 tors. eta vs tors. theta energy: -232.871 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: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -2488.060196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.060196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.507634 (E_RNA) where: Base-Base interactions energy: -1732.247 where: short stacking energy: -761.427 Base-Backbone interact. energy: -1.302 local terms energy: -756.958075 where: bonds (distance) C4'-P energy: -120.586 bonds (distance) P-C4' energy: -132.475 flat angles C4'-P-C4' energy: -173.833 flat angles P-C4'-P energy: -119.634 tors. eta vs tors. theta energy: -210.430 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -2413.467072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.467072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.868679 (E_RNA) where: Base-Base interactions energy: -1684.316 where: short stacking energy: -724.162 Base-Backbone interact. energy: -0.118 local terms energy: -729.434467 where: bonds (distance) C4'-P energy: -122.418 bonds (distance) P-C4' energy: -137.448 flat angles C4'-P-C4' energy: -167.308 flat angles P-C4'-P energy: -106.207 tors. eta vs tors. theta energy: -196.053 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: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -2162.517621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.517621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.526103 (E_RNA) where: Base-Base interactions energy: -1463.340 where: short stacking energy: -658.991 Base-Backbone interact. energy: -0.837 local terms energy: -699.349731 where: bonds (distance) C4'-P energy: -131.470 bonds (distance) P-C4' energy: -143.072 flat angles C4'-P-C4' energy: -154.255 flat angles P-C4'-P energy: -122.720 tors. eta vs tors. theta energy: -147.832 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: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1943.540178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.540178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.380718 (E_RNA) where: Base-Base interactions energy: -1317.831 where: short stacking energy: -574.511 Base-Backbone interact. energy: -2.884 local terms energy: -623.665207 where: bonds (distance) C4'-P energy: -108.059 bonds (distance) P-C4' energy: -141.639 flat angles C4'-P-C4' energy: -138.066 flat angles P-C4'-P energy: -89.155 tors. eta vs tors. theta energy: -146.747 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: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1711.972921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.972921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.048828 (E_RNA) where: Base-Base interactions energy: -1120.557 where: short stacking energy: -498.442 Base-Backbone interact. energy: 8.031 local terms energy: -600.522653 where: bonds (distance) C4'-P energy: -117.943 bonds (distance) P-C4' energy: -155.011 flat angles C4'-P-C4' energy: -139.607 flat angles P-C4'-P energy: -78.755 tors. eta vs tors. theta energy: -109.207 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: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1231.401232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.401232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.229382 (E_RNA) where: Base-Base interactions energy: -729.856 where: short stacking energy: -378.093 Base-Backbone interact. energy: 8.153 local terms energy: -510.526645 where: bonds (distance) C4'-P energy: -130.699 bonds (distance) P-C4' energy: -137.469 flat angles C4'-P-C4' energy: -121.323 flat angles P-C4'-P energy: -70.922 tors. eta vs tors. theta energy: -50.113 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: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -2990.008770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2990.008770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2990.194365 (E_RNA) where: Base-Base interactions energy: -2074.075 where: short stacking energy: -905.883 Base-Backbone interact. energy: -2.361 local terms energy: -913.757812 where: bonds (distance) C4'-P energy: -165.042 bonds (distance) P-C4' energy: -178.042 flat angles C4'-P-C4' energy: -190.208 flat angles P-C4'-P energy: -125.154 tors. eta vs tors. theta energy: -255.312 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: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -2909.122776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2909.122776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.661345 (E_RNA) where: Base-Base interactions energy: -2048.282 where: short stacking energy: -862.373 Base-Backbone interact. energy: 2.305 local terms energy: -863.684110 where: bonds (distance) C4'-P energy: -167.658 bonds (distance) P-C4' energy: -164.818 flat angles C4'-P-C4' energy: -180.129 flat angles P-C4'-P energy: -116.120 tors. eta vs tors. theta energy: -234.958 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: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -2878.667047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2878.667047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2878.868183 (E_RNA) where: Base-Base interactions energy: -2019.664 where: short stacking energy: -885.471 Base-Backbone interact. energy: 0.720 local terms energy: -859.924469 where: bonds (distance) C4'-P energy: -153.316 bonds (distance) P-C4' energy: -156.831 flat angles C4'-P-C4' energy: -193.948 flat angles P-C4'-P energy: -109.708 tors. eta vs tors. theta energy: -246.122 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: 4, replica: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -2753.121831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.121831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.441476 (E_RNA) where: Base-Base interactions energy: -1942.821 where: short stacking energy: -842.783 Base-Backbone interact. energy: -1.316 local terms energy: -809.304315 where: bonds (distance) C4'-P energy: -119.612 bonds (distance) P-C4' energy: -158.792 flat angles C4'-P-C4' energy: -161.870 flat angles P-C4'-P energy: -114.836 tors. eta vs tors. theta energy: -254.193 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: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -2605.815152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.815152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.813337 (E_RNA) where: Base-Base interactions energy: -1831.292 where: short stacking energy: -798.543 Base-Backbone interact. energy: -0.198 local terms energy: -778.323207 where: bonds (distance) C4'-P energy: -134.076 bonds (distance) P-C4' energy: -141.400 flat angles C4'-P-C4' energy: -172.011 flat angles P-C4'-P energy: -112.772 tors. eta vs tors. theta energy: -218.064 Dist. restrs. and SS energy: 3.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -2405.618521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.618521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.446666 (E_RNA) where: Base-Base interactions energy: -1660.804 where: short stacking energy: -728.562 Base-Backbone interact. energy: -1.496 local terms energy: -744.147583 where: bonds (distance) C4'-P energy: -147.038 bonds (distance) P-C4' energy: -139.642 flat angles C4'-P-C4' energy: -161.177 flat angles P-C4'-P energy: -99.072 tors. eta vs tors. theta energy: -197.219 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: 382 Temperature: 1.200000 Total energy: -2211.030839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.030839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.662067 (E_RNA) where: Base-Base interactions energy: -1495.845 where: short stacking energy: -659.896 Base-Backbone interact. energy: -0.400 local terms energy: -715.417011 where: bonds (distance) C4'-P energy: -145.532 bonds (distance) P-C4' energy: -142.979 flat angles C4'-P-C4' energy: -164.258 flat angles P-C4'-P energy: -95.001 tors. eta vs tors. theta energy: -167.647 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: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -1905.745213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.745213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.176601 (E_RNA) where: Base-Base interactions energy: -1312.282 where: short stacking energy: -562.307 Base-Backbone interact. energy: -1.659 local terms energy: -592.235101 where: bonds (distance) C4'-P energy: -121.991 bonds (distance) P-C4' energy: -136.877 flat angles C4'-P-C4' energy: -138.665 flat angles P-C4'-P energy: -80.659 tors. eta vs tors. theta energy: -114.044 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: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1744.574523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.574523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.241302 (E_RNA) where: Base-Base interactions energy: -1155.734 where: short stacking energy: -543.571 Base-Backbone interact. energy: -2.742 local terms energy: -586.765499 where: bonds (distance) C4'-P energy: -128.085 bonds (distance) P-C4' energy: -127.057 flat angles C4'-P-C4' energy: -137.524 flat angles P-C4'-P energy: -90.509 tors. eta vs tors. theta energy: -103.591 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: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -1233.284730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.284730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.585945 (E_RNA) where: Base-Base interactions energy: -734.898 where: short stacking energy: -377.765 Base-Backbone interact. energy: 3.271 local terms energy: -502.959180 where: bonds (distance) C4'-P energy: -129.901 bonds (distance) P-C4' energy: -141.423 flat angles C4'-P-C4' energy: -125.792 flat angles P-C4'-P energy: -62.660 tors. eta vs tors. theta energy: -43.183 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: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -3019.459929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3019.459929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3020.050148 (E_RNA) where: Base-Base interactions energy: -2088.587 where: short stacking energy: -915.386 Base-Backbone interact. energy: -6.990 local terms energy: -924.473280 where: bonds (distance) C4'-P energy: -161.796 bonds (distance) P-C4' energy: -179.923 flat angles C4'-P-C4' energy: -196.703 flat angles P-C4'-P energy: -133.222 tors. eta vs tors. theta energy: -252.830 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: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -2920.959110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2920.959110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2921.772705 (E_RNA) where: Base-Base interactions energy: -2033.825 where: short stacking energy: -825.339 Base-Backbone interact. energy: -4.589 local terms energy: -883.358911 where: bonds (distance) C4'-P energy: -170.604 bonds (distance) P-C4' energy: -165.138 flat angles C4'-P-C4' energy: -192.301 flat angles P-C4'-P energy: -120.045 tors. eta vs tors. theta energy: -235.271 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: 3, replica: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -2874.465113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2874.465113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2874.880912 (E_RNA) where: Base-Base interactions energy: -2005.677 where: short stacking energy: -844.782 Base-Backbone interact. energy: -0.609 local terms energy: -868.595544 where: bonds (distance) C4'-P energy: -143.092 bonds (distance) P-C4' energy: -155.432 flat angles C4'-P-C4' energy: -186.001 flat angles P-C4'-P energy: -134.503 tors. eta vs tors. theta energy: -249.568 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: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -2738.915619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.915619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.721966 (E_RNA) where: Base-Base interactions energy: -1923.000 where: short stacking energy: -819.373 Base-Backbone interact. energy: -4.954 local terms energy: -811.767591 where: bonds (distance) C4'-P energy: -153.002 bonds (distance) P-C4' energy: -139.874 flat angles C4'-P-C4' energy: -177.137 flat angles P-C4'-P energy: -113.066 tors. eta vs tors. theta energy: -228.689 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: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -2593.245492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.245492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.671342 (E_RNA) where: Base-Base interactions energy: -1813.765 where: short stacking energy: -790.201 Base-Backbone interact. energy: -2.307 local terms energy: -782.600187 where: bonds (distance) C4'-P energy: -136.320 bonds (distance) P-C4' energy: -150.271 flat angles C4'-P-C4' energy: -168.626 flat angles P-C4'-P energy: -94.415 tors. eta vs tors. theta energy: -232.968 Dist. restrs. and SS energy: 5.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -2390.353145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.353145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.292939 (E_RNA) where: Base-Base interactions energy: -1653.703 where: short stacking energy: -721.915 Base-Backbone interact. energy: -2.132 local terms energy: -735.457655 where: bonds (distance) C4'-P energy: -150.004 bonds (distance) P-C4' energy: -144.472 flat angles C4'-P-C4' energy: -145.448 flat angles P-C4'-P energy: -97.400 tors. eta vs tors. theta energy: -198.133 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: 7, replica: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -2245.631893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.631893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.679294 (E_RNA) where: Base-Base interactions energy: -1514.032 where: short stacking energy: -680.707 Base-Backbone interact. energy: -0.803 local terms energy: -731.844500 where: bonds (distance) C4'-P energy: -147.353 bonds (distance) P-C4' energy: -150.548 flat angles C4'-P-C4' energy: -154.218 flat angles P-C4'-P energy: -92.141 tors. eta vs tors. theta energy: -187.585 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: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -1858.431014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.431014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.733830 (E_RNA) where: Base-Base interactions energy: -1245.262 where: short stacking energy: -565.732 Base-Backbone interact. energy: -1.666 local terms energy: -611.806221 where: bonds (distance) C4'-P energy: -129.075 bonds (distance) P-C4' energy: -131.917 flat angles C4'-P-C4' energy: -147.950 flat angles P-C4'-P energy: -83.134 tors. eta vs tors. theta energy: -119.730 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: 9, replica: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -1724.790324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.790324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.809637 (E_RNA) where: Base-Base interactions energy: -1171.832 where: short stacking energy: -513.420 Base-Backbone interact. energy: 2.348 local terms energy: -556.326197 where: bonds (distance) C4'-P energy: -116.408 bonds (distance) P-C4' energy: -130.372 flat angles C4'-P-C4' energy: -117.387 flat angles P-C4'-P energy: -91.239 tors. eta vs tors. theta energy: -100.920 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: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -1270.507904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.507904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.464811 (E_RNA) where: Base-Base interactions energy: -739.885 where: short stacking energy: -356.943 Base-Backbone interact. energy: -1.657 local terms energy: -530.922878 where: bonds (distance) C4'-P energy: -118.851 bonds (distance) P-C4' energy: -130.624 flat angles C4'-P-C4' energy: -150.683 flat angles P-C4'-P energy: -80.332 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -3007.544236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3007.544236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3007.988267 (E_RNA) where: Base-Base interactions energy: -2082.358 where: short stacking energy: -922.382 Base-Backbone interact. energy: -1.376 local terms energy: -924.254171 where: bonds (distance) C4'-P energy: -155.780 bonds (distance) P-C4' energy: -183.470 flat angles C4'-P-C4' energy: -182.765 flat angles P-C4'-P energy: -137.556 tors. eta vs tors. theta energy: -264.683 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: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -2913.475027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2913.475027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.040369 (E_RNA) where: Base-Base interactions energy: -2018.481 where: short stacking energy: -856.998 Base-Backbone interact. energy: -4.535 local terms energy: -891.024232 where: bonds (distance) C4'-P energy: -154.365 bonds (distance) P-C4' energy: -168.431 flat angles C4'-P-C4' energy: -198.151 flat angles P-C4'-P energy: -129.505 tors. eta vs tors. theta energy: -240.572 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: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -2861.402908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2861.402908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.823906 (E_RNA) where: Base-Base interactions energy: -2007.029 where: short stacking energy: -843.724 Base-Backbone interact. energy: -2.662 local terms energy: -852.133056 where: bonds (distance) C4'-P energy: -153.726 bonds (distance) P-C4' energy: -148.348 flat angles C4'-P-C4' energy: -187.578 flat angles P-C4'-P energy: -121.313 tors. eta vs tors. theta energy: -241.167 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: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -2753.371101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.371101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.825801 (E_RNA) where: Base-Base interactions energy: -1932.079 where: short stacking energy: -821.968 Base-Backbone interact. energy: -4.130 local terms energy: -817.616516 where: bonds (distance) C4'-P energy: -157.610 bonds (distance) P-C4' energy: -135.099 flat angles C4'-P-C4' energy: -180.967 flat angles P-C4'-P energy: -110.484 tors. eta vs tors. theta energy: -233.456 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: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -2607.457732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.457732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.876584 (E_RNA) where: Base-Base interactions energy: -1826.061 where: short stacking energy: -794.735 Base-Backbone interact. energy: -3.076 local terms energy: -782.739457 where: bonds (distance) C4'-P energy: -136.952 bonds (distance) P-C4' energy: -144.497 flat angles C4'-P-C4' energy: -177.112 flat angles P-C4'-P energy: -113.870 tors. eta vs tors. theta energy: -210.308 Dist. restrs. and SS energy: 4.419 (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: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -2414.750014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.750014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.413565 (E_RNA) where: Base-Base interactions energy: -1699.707 where: short stacking energy: -700.018 Base-Backbone interact. energy: -1.229 local terms energy: -714.478371 where: bonds (distance) C4'-P energy: -137.509 bonds (distance) P-C4' energy: -132.771 flat angles C4'-P-C4' energy: -147.605 flat angles P-C4'-P energy: -121.701 tors. eta vs tors. theta energy: -174.893 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: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -2201.297144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.297144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.272887 (E_RNA) where: Base-Base interactions energy: -1505.962 where: short stacking energy: -660.867 Base-Backbone interact. energy: -5.018 local terms energy: -691.293391 where: bonds (distance) C4'-P energy: -133.496 bonds (distance) P-C4' energy: -149.056 flat angles C4'-P-C4' energy: -148.304 flat angles P-C4'-P energy: -107.914 tors. eta vs tors. theta energy: -152.525 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: 384 Temperature: 1.250000 Total energy: -1967.040974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.040974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.513761 (E_RNA) where: Base-Base interactions energy: -1317.019 where: short stacking energy: -586.037 Base-Backbone interact. energy: -3.091 local terms energy: -647.403910 where: bonds (distance) C4'-P energy: -125.284 bonds (distance) P-C4' energy: -154.511 flat angles C4'-P-C4' energy: -157.433 flat angles P-C4'-P energy: -86.309 tors. eta vs tors. theta energy: -123.866 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: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -1703.771447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.771447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.694928 (E_RNA) where: Base-Base interactions energy: -1143.765 where: short stacking energy: -516.859 Base-Backbone interact. energy: 11.872 local terms energy: -572.802237 where: bonds (distance) C4'-P energy: -132.187 bonds (distance) P-C4' energy: -126.905 flat angles C4'-P-C4' energy: -139.194 flat angles P-C4'-P energy: -65.901 tors. eta vs tors. theta energy: -108.615 Dist. restrs. and SS energy: 0.923 (S_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: 384 Temperature: 1.350000 Total energy: -1310.871272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.871272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.158182 (E_RNA) where: Base-Base interactions energy: -772.537 where: short stacking energy: -395.552 Base-Backbone interact. energy: -2.791 local terms energy: -536.829770 where: bonds (distance) C4'-P energy: -133.685 bonds (distance) P-C4' energy: -156.313 flat angles C4'-P-C4' energy: -124.116 flat angles P-C4'-P energy: -76.393 tors. eta vs tors. theta energy: -46.323 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: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -3015.749484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3015.749484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3016.251749 (E_RNA) where: Base-Base interactions energy: -2065.790 where: short stacking energy: -911.081 Base-Backbone interact. energy: -3.367 local terms energy: -947.095254 where: bonds (distance) C4'-P energy: -175.868 bonds (distance) P-C4' energy: -170.549 flat angles C4'-P-C4' energy: -194.012 flat angles P-C4'-P energy: -139.204 tors. eta vs tors. theta energy: -267.463 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: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -2869.971804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2869.971804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.405892 (E_RNA) where: Base-Base interactions energy: -2002.148 where: short stacking energy: -841.838 Base-Backbone interact. energy: -3.141 local terms energy: -865.117045 where: bonds (distance) C4'-P energy: -167.131 bonds (distance) P-C4' energy: -174.771 flat angles C4'-P-C4' energy: -179.228 flat angles P-C4'-P energy: -124.887 tors. eta vs tors. theta energy: -219.099 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: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -2868.001011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2868.001011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2868.528825 (E_RNA) where: Base-Base interactions energy: -2008.715 where: short stacking energy: -860.868 Base-Backbone interact. energy: -1.033 local terms energy: -858.781383 where: bonds (distance) C4'-P energy: -161.473 bonds (distance) P-C4' energy: -153.005 flat angles C4'-P-C4' energy: -188.820 flat angles P-C4'-P energy: -115.997 tors. eta vs tors. theta energy: -239.487 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: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -2749.016434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2749.016434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.418009 (E_RNA) where: Base-Base interactions energy: -1918.034 where: short stacking energy: -824.708 Base-Backbone interact. energy: -2.122 local terms energy: -829.261262 where: bonds (distance) C4'-P energy: -152.627 bonds (distance) P-C4' energy: -157.642 flat angles C4'-P-C4' energy: -169.470 flat angles P-C4'-P energy: -107.758 tors. eta vs tors. theta energy: -241.764 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: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -2620.739827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.739827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.648864 (E_RNA) where: Base-Base interactions energy: -1841.155 where: short stacking energy: -782.333 Base-Backbone interact. energy: 2.218 local terms energy: -785.712149 where: bonds (distance) C4'-P energy: -129.510 bonds (distance) P-C4' energy: -155.103 flat angles C4'-P-C4' energy: -166.339 flat angles P-C4'-P energy: -117.726 tors. eta vs tors. theta energy: -217.034 Dist. restrs. and SS energy: 3.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -2407.004134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.004134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.725694 (E_RNA) where: Base-Base interactions energy: -1692.621 where: short stacking energy: -729.048 Base-Backbone interact. energy: -1.523 local terms energy: -713.581673 where: bonds (distance) C4'-P energy: -122.590 bonds (distance) P-C4' energy: -137.650 flat angles C4'-P-C4' energy: -160.117 flat angles P-C4'-P energy: -108.588 tors. eta vs tors. theta energy: -184.637 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: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -2208.881772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.881772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.332557 (E_RNA) where: Base-Base interactions energy: -1501.869 where: short stacking energy: -671.341 Base-Backbone interact. energy: 4.110 local terms energy: -712.574006 where: bonds (distance) C4'-P energy: -139.058 bonds (distance) P-C4' energy: -113.623 flat angles C4'-P-C4' energy: -169.563 flat angles P-C4'-P energy: -120.147 tors. eta vs tors. theta energy: -170.184 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1927.654566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.654566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.954082 (E_RNA) where: Base-Base interactions energy: -1290.825 where: short stacking energy: -601.037 Base-Backbone interact. energy: -5.258 local terms energy: -633.870527 where: bonds (distance) C4'-P energy: -130.756 bonds (distance) P-C4' energy: -140.355 flat angles C4'-P-C4' energy: -149.357 flat angles P-C4'-P energy: -81.912 tors. eta vs tors. theta energy: -131.491 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -1567.604267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.604267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.465906 (E_RNA) where: Base-Base interactions energy: -1013.145 where: short stacking energy: -466.953 Base-Backbone interact. energy: -0.622 local terms energy: -554.699530 where: bonds (distance) C4'-P energy: -130.030 bonds (distance) P-C4' energy: -118.309 flat angles C4'-P-C4' energy: -135.739 flat angles P-C4'-P energy: -94.705 tors. eta vs tors. theta energy: -75.916 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: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1234.664397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.664397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.996005 (E_RNA) where: Base-Base interactions energy: -710.292 where: short stacking energy: -335.334 Base-Backbone interact. energy: 0.539 local terms energy: -525.242526 where: bonds (distance) C4'-P energy: -148.965 bonds (distance) P-C4' energy: -144.561 flat angles C4'-P-C4' energy: -125.512 flat angles P-C4'-P energy: -80.208 tors. eta vs tors. theta energy: -25.997 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: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -3013.799780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3013.799780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3014.181446 (E_RNA) where: Base-Base interactions energy: -2113.389 where: short stacking energy: -919.167 Base-Backbone interact. energy: -2.683 local terms energy: -898.109911 where: bonds (distance) C4'-P energy: -153.097 bonds (distance) P-C4' energy: -169.055 flat angles C4'-P-C4' energy: -197.595 flat angles P-C4'-P energy: -127.994 tors. eta vs tors. theta energy: -250.369 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: 386 Temperature: 0.950000 Total energy: -2873.095373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2873.095373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2873.854254 (E_RNA) where: Base-Base interactions energy: -2030.048 where: short stacking energy: -834.201 Base-Backbone interact. energy: -2.638 local terms energy: -841.168044 where: bonds (distance) C4'-P energy: -155.572 bonds (distance) P-C4' energy: -158.501 flat angles C4'-P-C4' energy: -181.722 flat angles P-C4'-P energy: -118.947 tors. eta vs tors. theta energy: -226.426 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: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -2867.167838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2867.167838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2867.656601 (E_RNA) where: Base-Base interactions energy: -1980.235 where: short stacking energy: -846.405 Base-Backbone interact. energy: -2.803 local terms energy: -884.619387 where: bonds (distance) C4'-P energy: -154.755 bonds (distance) P-C4' energy: -178.226 flat angles C4'-P-C4' energy: -180.321 flat angles P-C4'-P energy: -128.421 tors. eta vs tors. theta energy: -242.896 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: 4, replica: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -2748.392871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.392871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.796765 (E_RNA) where: Base-Base interactions energy: -1920.853 where: short stacking energy: -847.155 Base-Backbone interact. energy: -2.807 local terms energy: -825.137221 where: bonds (distance) C4'-P energy: -136.710 bonds (distance) P-C4' energy: -143.868 flat angles C4'-P-C4' energy: -172.592 flat angles P-C4'-P energy: -127.351 tors. eta vs tors. theta energy: -244.617 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: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -2547.807042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.807042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.306694 (E_RNA) where: Base-Base interactions energy: -1754.920 where: short stacking energy: -745.836 Base-Backbone interact. energy: -1.288 local terms energy: -792.097957 where: bonds (distance) C4'-P energy: -143.692 bonds (distance) P-C4' energy: -138.124 flat angles C4'-P-C4' energy: -169.238 flat angles P-C4'-P energy: -119.390 tors. eta vs tors. theta energy: -221.654 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: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -2532.901996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.901996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.988709 (E_RNA) where: Base-Base interactions energy: -1777.029 where: short stacking energy: -736.893 Base-Backbone interact. energy: 2.058 local terms energy: -762.018250 where: bonds (distance) C4'-P energy: -141.336 bonds (distance) P-C4' energy: -137.500 flat angles C4'-P-C4' energy: -171.394 flat angles P-C4'-P energy: -111.658 tors. eta vs tors. theta energy: -200.129 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -2233.454419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.454419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.708575 (E_RNA) where: Base-Base interactions energy: -1511.944 where: short stacking energy: -669.811 Base-Backbone interact. energy: -2.184 local terms energy: -719.581245 where: bonds (distance) C4'-P energy: -142.214 bonds (distance) P-C4' energy: -134.714 flat angles C4'-P-C4' energy: -156.810 flat angles P-C4'-P energy: -107.902 tors. eta vs tors. theta energy: -177.941 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: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1914.101210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.101210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.468818 (E_RNA) where: Base-Base interactions energy: -1285.582 where: short stacking energy: -563.423 Base-Backbone interact. energy: -2.691 local terms energy: -626.195903 where: bonds (distance) C4'-P energy: -136.709 bonds (distance) P-C4' energy: -139.008 flat angles C4'-P-C4' energy: -145.445 flat angles P-C4'-P energy: -99.913 tors. eta vs tors. theta energy: -105.120 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: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1545.744656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.744656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.804776 (E_RNA) where: Base-Base interactions energy: -974.234 where: short stacking energy: -429.609 Base-Backbone interact. energy: -1.169 local terms energy: -572.401299 where: bonds (distance) C4'-P energy: -137.259 bonds (distance) P-C4' energy: -150.626 flat angles C4'-P-C4' energy: -148.968 flat angles P-C4'-P energy: -78.966 tors. eta vs tors. theta energy: -56.582 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1303.018520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.018520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.693702 (E_RNA) where: Base-Base interactions energy: -818.772 where: short stacking energy: -361.712 Base-Backbone interact. energy: -1.856 local terms energy: -484.066290 where: bonds (distance) C4'-P energy: -125.643 bonds (distance) P-C4' energy: -128.471 flat angles C4'-P-C4' energy: -121.913 flat angles P-C4'-P energy: -63.220 tors. eta vs tors. theta energy: -44.820 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -3009.885234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3009.885234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3010.082053 (E_RNA) where: Base-Base interactions energy: -2107.612 where: short stacking energy: -911.654 Base-Backbone interact. energy: -5.686 local terms energy: -896.783704 where: bonds (distance) C4'-P energy: -171.135 bonds (distance) P-C4' energy: -154.928 flat angles C4'-P-C4' energy: -177.983 flat angles P-C4'-P energy: -140.672 tors. eta vs tors. theta energy: -252.065 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: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -2889.745559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2889.745559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2890.149082 (E_RNA) where: Base-Base interactions energy: -2032.001 where: short stacking energy: -857.281 Base-Backbone interact. energy: -1.074 local terms energy: -857.073803 where: bonds (distance) C4'-P energy: -152.363 bonds (distance) P-C4' energy: -157.136 flat angles C4'-P-C4' energy: -181.230 flat angles P-C4'-P energy: -134.332 tors. eta vs tors. theta energy: -232.013 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: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -2842.128796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2842.128796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2842.760454 (E_RNA) where: Base-Base interactions energy: -2012.732 where: short stacking energy: -822.024 Base-Backbone interact. energy: -1.734 local terms energy: -828.294832 where: bonds (distance) C4'-P energy: -147.348 bonds (distance) P-C4' energy: -162.673 flat angles C4'-P-C4' energy: -169.720 flat angles P-C4'-P energy: -119.453 tors. eta vs tors. theta energy: -229.101 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: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -2710.671130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.671130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.961121 (E_RNA) where: Base-Base interactions energy: -1903.866 where: short stacking energy: -817.897 Base-Backbone interact. energy: -1.006 local terms energy: -806.088520 where: bonds (distance) C4'-P energy: -151.984 bonds (distance) P-C4' energy: -144.094 flat angles C4'-P-C4' energy: -168.911 flat angles P-C4'-P energy: -116.083 tors. eta vs tors. theta energy: -225.016 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: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -2529.881810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.881810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.275470 (E_RNA) where: Base-Base interactions energy: -1789.815 where: short stacking energy: -749.847 Base-Backbone interact. energy: -1.769 local terms energy: -738.691160 where: bonds (distance) C4'-P energy: -154.200 bonds (distance) P-C4' energy: -149.865 flat angles C4'-P-C4' energy: -147.716 flat angles P-C4'-P energy: -92.678 tors. eta vs tors. theta energy: -194.231 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: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -2506.283974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.283974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.379657 (E_RNA) where: Base-Base interactions energy: -1771.660 where: short stacking energy: -760.901 Base-Backbone interact. energy: -2.403 local terms energy: -733.316270 where: bonds (distance) C4'-P energy: -134.091 bonds (distance) P-C4' energy: -143.376 flat angles C4'-P-C4' energy: -156.082 flat angles P-C4'-P energy: -96.815 tors. eta vs tors. theta energy: -202.952 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: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -2190.353371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.353371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.962728 (E_RNA) where: Base-Base interactions energy: -1486.917 where: short stacking energy: -674.648 Base-Backbone interact. energy: 0.804 local terms energy: -704.850243 where: bonds (distance) C4'-P energy: -121.460 bonds (distance) P-C4' energy: -132.386 flat angles C4'-P-C4' energy: -182.216 flat angles P-C4'-P energy: -105.297 tors. eta vs tors. theta energy: -163.492 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: 8, replica: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1910.500474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.500474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.055720 (E_RNA) where: Base-Base interactions energy: -1247.567 where: short stacking energy: -558.253 Base-Backbone interact. energy: 2.300 local terms energy: -665.788226 where: bonds (distance) C4'-P energy: -130.119 bonds (distance) P-C4' energy: -138.340 flat angles C4'-P-C4' energy: -152.380 flat angles P-C4'-P energy: -100.279 tors. eta vs tors. theta energy: -144.670 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: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1567.529071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.529071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.701422 (E_RNA) where: Base-Base interactions energy: -1035.060 where: short stacking energy: -448.928 Base-Backbone interact. energy: -1.952 local terms energy: -534.688921 where: bonds (distance) C4'-P energy: -123.614 bonds (distance) P-C4' energy: -134.385 flat angles C4'-P-C4' energy: -132.399 flat angles P-C4'-P energy: -85.126 tors. eta vs tors. theta energy: -59.166 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1290.680482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.680482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.370989 (E_RNA) where: Base-Base interactions energy: -790.379 where: short stacking energy: -392.177 Base-Backbone interact. energy: 3.621 local terms energy: -509.613447 where: bonds (distance) C4'-P energy: -137.007 bonds (distance) P-C4' energy: -138.987 flat angles C4'-P-C4' energy: -121.987 flat angles P-C4'-P energy: -70.994 tors. eta vs tors. theta energy: -40.639 Dist. restrs. and SS energy: 5.691 (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: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -3022.689070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3022.689070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3023.570594 (E_RNA) where: Base-Base interactions energy: -2106.111 where: short stacking energy: -930.417 Base-Backbone interact. energy: -1.481 local terms energy: -915.978469 where: bonds (distance) C4'-P energy: -163.074 bonds (distance) P-C4' energy: -170.295 flat angles C4'-P-C4' energy: -188.434 flat angles P-C4'-P energy: -136.497 tors. eta vs tors. theta energy: -257.678 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: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -2934.391090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2934.391090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2934.901366 (E_RNA) where: Base-Base interactions energy: -2036.190 where: short stacking energy: -866.457 Base-Backbone interact. energy: -1.970 local terms energy: -896.741721 where: bonds (distance) C4'-P energy: -163.793 bonds (distance) P-C4' energy: -162.130 flat angles C4'-P-C4' energy: -197.462 flat angles P-C4'-P energy: -135.842 tors. eta vs tors. theta energy: -237.515 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: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -2844.565444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2844.565444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2845.047166 (E_RNA) where: Base-Base interactions energy: -1988.091 where: short stacking energy: -861.499 Base-Backbone interact. energy: -2.648 local terms energy: -854.308608 where: bonds (distance) C4'-P energy: -159.570 bonds (distance) P-C4' energy: -164.195 flat angles C4'-P-C4' energy: -183.694 flat angles P-C4'-P energy: -111.202 tors. eta vs tors. theta energy: -235.648 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: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -2684.203270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.203270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.692812 (E_RNA) where: Base-Base interactions energy: -1883.334 where: short stacking energy: -798.566 Base-Backbone interact. energy: -1.875 local terms energy: -799.483924 where: bonds (distance) C4'-P energy: -138.933 bonds (distance) P-C4' energy: -154.734 flat angles C4'-P-C4' energy: -170.924 flat angles P-C4'-P energy: -113.327 tors. eta vs tors. theta energy: -221.565 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: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -2535.548941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.548941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.804411 (E_RNA) where: Base-Base interactions energy: -1753.890 where: short stacking energy: -766.498 Base-Backbone interact. energy: -0.757 local terms energy: -781.156741 where: bonds (distance) C4'-P energy: -140.313 bonds (distance) P-C4' energy: -148.823 flat angles C4'-P-C4' energy: -167.249 flat angles P-C4'-P energy: -117.243 tors. eta vs tors. theta energy: -207.529 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: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -2432.948023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.948023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.635063 (E_RNA) where: Base-Base interactions energy: -1736.694 where: short stacking energy: -731.991 Base-Backbone interact. energy: -0.436 local terms energy: -696.505175 where: bonds (distance) C4'-P energy: -127.009 bonds (distance) P-C4' energy: -147.743 flat angles C4'-P-C4' energy: -138.638 flat angles P-C4'-P energy: -98.965 tors. eta vs tors. theta energy: -184.150 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: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -2222.763860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.763860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.860558 (E_RNA) where: Base-Base interactions energy: -1518.830 where: short stacking energy: -659.429 Base-Backbone interact. energy: 2.542 local terms energy: -707.573263 where: bonds (distance) C4'-P energy: -132.799 bonds (distance) P-C4' energy: -147.653 flat angles C4'-P-C4' energy: -153.454 flat angles P-C4'-P energy: -112.058 tors. eta vs tors. theta energy: -161.609 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: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1927.514801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.514801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.847294 (E_RNA) where: Base-Base interactions energy: -1277.588 where: short stacking energy: -562.740 Base-Backbone interact. energy: 1.573 local terms energy: -652.831846 where: bonds (distance) C4'-P energy: -115.432 bonds (distance) P-C4' energy: -144.216 flat angles C4'-P-C4' energy: -151.787 flat angles P-C4'-P energy: -102.302 tors. eta vs tors. theta energy: -139.096 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -1591.563555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.563555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.685418 (E_RNA) where: Base-Base interactions energy: -1007.676 where: short stacking energy: -450.340 Base-Backbone interact. energy: -0.966 local terms energy: -584.043949 where: bonds (distance) C4'-P energy: -151.003 bonds (distance) P-C4' energy: -137.745 flat angles C4'-P-C4' energy: -128.323 flat angles P-C4'-P energy: -71.941 tors. eta vs tors. theta energy: -95.032 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: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -1206.666841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.666841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.403752 (E_RNA) where: Base-Base interactions energy: -706.363 where: short stacking energy: -365.994 Base-Backbone interact. energy: 7.058 local terms energy: -509.099049 where: bonds (distance) C4'-P energy: -130.239 bonds (distance) P-C4' energy: -125.435 flat angles C4'-P-C4' energy: -122.991 flat angles P-C4'-P energy: -89.087 tors. eta vs tors. theta energy: -41.346 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: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -2972.801979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2972.801979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2972.990896 (E_RNA) where: Base-Base interactions energy: -2073.970 where: short stacking energy: -896.577 Base-Backbone interact. energy: -0.790 local terms energy: -898.231181 where: bonds (distance) C4'-P energy: -162.296 bonds (distance) P-C4' energy: -172.542 flat angles C4'-P-C4' energy: -186.182 flat angles P-C4'-P energy: -129.912 tors. eta vs tors. theta energy: -247.299 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: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -2867.901784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2867.901784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2868.131247 (E_RNA) where: Base-Base interactions energy: -2009.295 where: short stacking energy: -832.326 Base-Backbone interact. energy: -3.295 local terms energy: -855.541093 where: bonds (distance) C4'-P energy: -148.522 bonds (distance) P-C4' energy: -163.953 flat angles C4'-P-C4' energy: -179.541 flat angles P-C4'-P energy: -130.668 tors. eta vs tors. theta energy: -232.857 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: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -2823.569970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2823.569970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.872253 (E_RNA) where: Base-Base interactions energy: -1979.161 where: short stacking energy: -809.703 Base-Backbone interact. energy: -4.109 local terms energy: -840.602231 where: bonds (distance) C4'-P energy: -150.463 bonds (distance) P-C4' energy: -151.253 flat angles C4'-P-C4' energy: -188.353 flat angles P-C4'-P energy: -115.843 tors. eta vs tors. theta energy: -234.690 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: 4, replica: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -2731.659210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.659210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.984118 (E_RNA) where: Base-Base interactions energy: -1869.437 where: short stacking energy: -824.499 Base-Backbone interact. energy: -2.479 local terms energy: -860.068411 where: bonds (distance) C4'-P energy: -146.300 bonds (distance) P-C4' energy: -169.640 flat angles C4'-P-C4' energy: -182.928 flat angles P-C4'-P energy: -120.685 tors. eta vs tors. theta energy: -240.514 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: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -2581.807707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.807707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.293981 (E_RNA) where: Base-Base interactions energy: -1780.327 where: short stacking energy: -780.238 Base-Backbone interact. energy: -3.222 local terms energy: -798.744911 where: bonds (distance) C4'-P energy: -141.983 bonds (distance) P-C4' energy: -148.957 flat angles C4'-P-C4' energy: -175.919 flat angles P-C4'-P energy: -119.533 tors. eta vs tors. theta energy: -212.352 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: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -2474.096087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.096087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.870459 (E_RNA) where: Base-Base interactions energy: -1706.821 where: short stacking energy: -727.795 Base-Backbone interact. energy: -4.222 local terms energy: -763.827120 where: bonds (distance) C4'-P energy: -130.296 bonds (distance) P-C4' energy: -140.008 flat angles C4'-P-C4' energy: -178.551 flat angles P-C4'-P energy: -110.381 tors. eta vs tors. theta energy: -204.592 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: 389 Temperature: 1.200000 Total energy: -2212.565688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.565688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.887789 (E_RNA) where: Base-Base interactions energy: -1507.794 where: short stacking energy: -670.456 Base-Backbone interact. energy: -3.933 local terms energy: -701.161151 where: bonds (distance) C4'-P energy: -145.128 bonds (distance) P-C4' energy: -141.352 flat angles C4'-P-C4' energy: -155.810 flat angles P-C4'-P energy: -91.401 tors. eta vs tors. theta energy: -167.470 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: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1956.442614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.442614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.378961 (E_RNA) where: Base-Base interactions energy: -1345.498 where: short stacking energy: -628.021 Base-Backbone interact. energy: -0.358 local terms energy: -611.522900 where: bonds (distance) C4'-P energy: -123.534 bonds (distance) P-C4' energy: -122.141 flat angles C4'-P-C4' energy: -133.015 flat angles P-C4'-P energy: -78.472 tors. eta vs tors. theta energy: -154.360 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: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -1610.045433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.045433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.430711 (E_RNA) where: Base-Base interactions energy: -1027.756 where: short stacking energy: -492.006 Base-Backbone interact. energy: -2.298 local terms energy: -581.377067 where: bonds (distance) C4'-P energy: -136.492 bonds (distance) P-C4' energy: -146.085 flat angles C4'-P-C4' energy: -135.454 flat angles P-C4'-P energy: -78.480 tors. eta vs tors. theta energy: -84.865 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: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -1269.799671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.799671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.551391 (E_RNA) where: Base-Base interactions energy: -760.357 where: short stacking energy: -358.557 Base-Backbone interact. energy: 8.123 local terms energy: -520.317027 where: bonds (distance) C4'-P energy: -134.044 bonds (distance) P-C4' energy: -130.410 flat angles C4'-P-C4' energy: -134.334 flat angles P-C4'-P energy: -71.802 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 2.752 (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: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -2943.112188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2943.112188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2943.638535 (E_RNA) where: Base-Base interactions energy: -2061.697 where: short stacking energy: -889.126 Base-Backbone interact. energy: -6.307 local terms energy: -875.633903 where: bonds (distance) C4'-P energy: -165.509 bonds (distance) P-C4' energy: -165.000 flat angles C4'-P-C4' energy: -180.264 flat angles P-C4'-P energy: -116.774 tors. eta vs tors. theta energy: -248.087 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: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -2932.210808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2932.210808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2932.571570 (E_RNA) where: Base-Base interactions energy: -2037.894 where: short stacking energy: -905.828 Base-Backbone interact. energy: -3.168 local terms energy: -891.509422 where: bonds (distance) C4'-P energy: -159.622 bonds (distance) P-C4' energy: -159.693 flat angles C4'-P-C4' energy: -186.644 flat angles P-C4'-P energy: -131.704 tors. eta vs tors. theta energy: -253.847 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: 390 Temperature: 1.000000 Total energy: -2833.415650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2833.415650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2834.129373 (E_RNA) where: Base-Base interactions energy: -2000.751 where: short stacking energy: -865.488 Base-Backbone interact. energy: -2.573 local terms energy: -830.805390 where: bonds (distance) C4'-P energy: -145.227 bonds (distance) P-C4' energy: -143.077 flat angles C4'-P-C4' energy: -175.290 flat angles P-C4'-P energy: -132.265 tors. eta vs tors. theta energy: -234.946 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: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -2716.405941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.405941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.903311 (E_RNA) where: Base-Base interactions energy: -1891.076 where: short stacking energy: -798.519 Base-Backbone interact. energy: 2.849 local terms energy: -828.675827 where: bonds (distance) C4'-P energy: -143.635 bonds (distance) P-C4' energy: -160.534 flat angles C4'-P-C4' energy: -178.571 flat angles P-C4'-P energy: -119.088 tors. eta vs tors. theta energy: -226.847 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: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -2555.028078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.028078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.216666 (E_RNA) where: Base-Base interactions energy: -1755.639 where: short stacking energy: -793.854 Base-Backbone interact. energy: -2.675 local terms energy: -796.902902 where: bonds (distance) C4'-P energy: -148.504 bonds (distance) P-C4' energy: -143.665 flat angles C4'-P-C4' energy: -177.365 flat angles P-C4'-P energy: -105.660 tors. eta vs tors. theta energy: -221.710 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: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -2462.511353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.511353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.028540 (E_RNA) where: Base-Base interactions energy: -1741.824 where: short stacking energy: -733.790 Base-Backbone interact. energy: -2.710 local terms energy: -718.494776 where: bonds (distance) C4'-P energy: -117.993 bonds (distance) P-C4' energy: -155.370 flat angles C4'-P-C4' energy: -161.442 flat angles P-C4'-P energy: -99.505 tors. eta vs tors. theta energy: -184.184 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: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -2187.057781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.057781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.628964 (E_RNA) where: Base-Base interactions energy: -1488.525 where: short stacking energy: -656.520 Base-Backbone interact. energy: -2.947 local terms energy: -696.157410 where: bonds (distance) C4'-P energy: -138.908 bonds (distance) P-C4' energy: -139.571 flat angles C4'-P-C4' energy: -157.432 flat angles P-C4'-P energy: -107.516 tors. eta vs tors. theta energy: -152.731 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: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1916.805394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.805394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.241016 (E_RNA) where: Base-Base interactions energy: -1275.094 where: short stacking energy: -570.190 Base-Backbone interact. energy: -2.246 local terms energy: -639.901151 where: bonds (distance) C4'-P energy: -131.611 bonds (distance) P-C4' energy: -142.547 flat angles C4'-P-C4' energy: -148.001 flat angles P-C4'-P energy: -92.036 tors. eta vs tors. theta energy: -125.706 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: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1619.357829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.357829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.114836 (E_RNA) where: Base-Base interactions energy: -1074.297 where: short stacking energy: -492.513 Base-Backbone interact. energy: -2.901 local terms energy: -542.917331 where: bonds (distance) C4'-P energy: -121.900 bonds (distance) P-C4' energy: -113.562 flat angles C4'-P-C4' energy: -138.302 flat angles P-C4'-P energy: -82.182 tors. eta vs tors. theta energy: -86.971 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: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1289.710049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.710049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.488850 (E_RNA) where: Base-Base interactions energy: -772.435 where: short stacking energy: -379.818 Base-Backbone interact. energy: -3.679 local terms energy: -515.375213 where: bonds (distance) C4'-P energy: -95.328 bonds (distance) P-C4' energy: -160.429 flat angles C4'-P-C4' energy: -127.366 flat angles P-C4'-P energy: -77.873 tors. eta vs tors. theta energy: -54.381 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -2964.987151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2964.987151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2965.392471 (E_RNA) where: Base-Base interactions energy: -2072.805 where: short stacking energy: -890.726 Base-Backbone interact. energy: -4.401 local terms energy: -888.186008 where: bonds (distance) C4'-P energy: -166.789 bonds (distance) P-C4' energy: -151.993 flat angles C4'-P-C4' energy: -191.654 flat angles P-C4'-P energy: -132.745 tors. eta vs tors. theta energy: -245.005 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: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -2924.549292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2924.549292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2925.035145 (E_RNA) where: Base-Base interactions energy: -2022.054 where: short stacking energy: -886.015 Base-Backbone interact. energy: -3.302 local terms energy: -899.679406 where: bonds (distance) C4'-P energy: -164.734 bonds (distance) P-C4' energy: -165.620 flat angles C4'-P-C4' energy: -188.859 flat angles P-C4'-P energy: -132.704 tors. eta vs tors. theta energy: -247.763 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: 391 Temperature: 1.000000 Total energy: -2842.023378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2842.023378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2842.598805 (E_RNA) where: Base-Base interactions energy: -1999.179 where: short stacking energy: -850.999 Base-Backbone interact. energy: 0.086 local terms energy: -843.506244 where: bonds (distance) C4'-P energy: -145.000 bonds (distance) P-C4' energy: -150.813 flat angles C4'-P-C4' energy: -188.239 flat angles P-C4'-P energy: -121.886 tors. eta vs tors. theta energy: -237.569 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: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -2741.324196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.324196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.559784 (E_RNA) where: Base-Base interactions energy: -1927.516 where: short stacking energy: -811.348 Base-Backbone interact. energy: -1.553 local terms energy: -812.490786 where: bonds (distance) C4'-P energy: -145.570 bonds (distance) P-C4' energy: -157.942 flat angles C4'-P-C4' energy: -161.826 flat angles P-C4'-P energy: -113.973 tors. eta vs tors. theta energy: -233.179 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: 5, replica: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -2628.547973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.547973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.968058 (E_RNA) where: Base-Base interactions energy: -1823.720 where: short stacking energy: -765.543 Base-Backbone interact. energy: 0.399 local terms energy: -805.647255 where: bonds (distance) C4'-P energy: -135.249 bonds (distance) P-C4' energy: -161.482 flat angles C4'-P-C4' energy: -173.600 flat angles P-C4'-P energy: -120.820 tors. eta vs tors. theta energy: -214.496 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: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -2414.463497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.463497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.716445 (E_RNA) where: Base-Base interactions energy: -1719.098 where: short stacking energy: -696.238 Base-Backbone interact. energy: -3.949 local terms energy: -693.669042 where: bonds (distance) C4'-P energy: -117.364 bonds (distance) P-C4' energy: -152.208 flat angles C4'-P-C4' energy: -156.782 flat angles P-C4'-P energy: -95.269 tors. eta vs tors. theta energy: -172.047 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -2216.239299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.239299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.612447 (E_RNA) where: Base-Base interactions energy: -1502.223 where: short stacking energy: -686.345 Base-Backbone interact. energy: 3.031 local terms energy: -717.420355 where: bonds (distance) C4'-P energy: -126.980 bonds (distance) P-C4' energy: -146.698 flat angles C4'-P-C4' energy: -162.066 flat angles P-C4'-P energy: -105.648 tors. eta vs tors. theta energy: -176.028 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: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1903.369470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.369470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.303358 (E_RNA) where: Base-Base interactions energy: -1265.612 where: short stacking energy: -576.718 Base-Backbone interact. energy: -0.983 local terms energy: -637.708316 where: bonds (distance) C4'-P energy: -143.364 bonds (distance) P-C4' energy: -141.437 flat angles C4'-P-C4' energy: -143.030 flat angles P-C4'-P energy: -94.428 tors. eta vs tors. theta energy: -115.450 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: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -1629.014801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.014801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.010143 (E_RNA) where: Base-Base interactions energy: -1054.268 where: short stacking energy: -493.296 Base-Backbone interact. energy: 2.759 local terms energy: -578.501496 where: bonds (distance) C4'-P energy: -143.872 bonds (distance) P-C4' energy: -137.297 flat angles C4'-P-C4' energy: -129.255 flat angles P-C4'-P energy: -93.685 tors. eta vs tors. theta energy: -74.392 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: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1274.971827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.971827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.425635 (E_RNA) where: Base-Base interactions energy: -737.500 where: short stacking energy: -359.188 Base-Backbone interact. energy: 1.018 local terms energy: -538.943634 where: bonds (distance) C4'-P energy: -142.579 bonds (distance) P-C4' energy: -139.076 flat angles C4'-P-C4' energy: -132.536 flat angles P-C4'-P energy: -65.184 tors. eta vs tors. theta energy: -59.568 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: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -2961.675778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2961.675778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2961.908565 (E_RNA) where: Base-Base interactions energy: -2089.010 where: short stacking energy: -864.617 Base-Backbone interact. energy: -0.225 local terms energy: -872.673633 where: bonds (distance) C4'-P energy: -160.257 bonds (distance) P-C4' energy: -174.076 flat angles C4'-P-C4' energy: -189.409 flat angles P-C4'-P energy: -109.373 tors. eta vs tors. theta energy: -239.559 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: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -2960.920209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2960.920209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2961.316113 (E_RNA) where: Base-Base interactions energy: -2064.440 where: short stacking energy: -912.498 Base-Backbone interact. energy: -5.208 local terms energy: -891.668987 where: bonds (distance) C4'-P energy: -153.481 bonds (distance) P-C4' energy: -160.964 flat angles C4'-P-C4' energy: -193.255 flat angles P-C4'-P energy: -124.704 tors. eta vs tors. theta energy: -259.265 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: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -2855.921681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2855.921681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2856.743651 (E_RNA) where: Base-Base interactions energy: -1971.444 where: short stacking energy: -798.806 Base-Backbone interact. energy: -3.230 local terms energy: -882.069543 where: bonds (distance) C4'-P energy: -173.130 bonds (distance) P-C4' energy: -157.274 flat angles C4'-P-C4' energy: -187.873 flat angles P-C4'-P energy: -136.400 tors. eta vs tors. theta energy: -227.392 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: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -2776.155988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.155988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.597651 (E_RNA) where: Base-Base interactions energy: -1939.311 where: short stacking energy: -828.735 Base-Backbone interact. energy: -2.887 local terms energy: -834.399665 where: bonds (distance) C4'-P energy: -159.812 bonds (distance) P-C4' energy: -151.019 flat angles C4'-P-C4' energy: -169.743 flat angles P-C4'-P energy: -108.185 tors. eta vs tors. theta energy: -245.640 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: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -2604.592394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.592394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.814464 (E_RNA) where: Base-Base interactions energy: -1820.779 where: short stacking energy: -775.928 Base-Backbone interact. energy: -3.886 local terms energy: -780.149793 where: bonds (distance) C4'-P energy: -142.320 bonds (distance) P-C4' energy: -135.663 flat angles C4'-P-C4' energy: -179.193 flat angles P-C4'-P energy: -105.035 tors. eta vs tors. theta energy: -217.939 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: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -2463.720713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.720713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.976866 (E_RNA) where: Base-Base interactions energy: -1716.057 where: short stacking energy: -753.292 Base-Backbone interact. energy: -4.229 local terms energy: -745.690472 where: bonds (distance) C4'-P energy: -137.534 bonds (distance) P-C4' energy: -136.506 flat angles C4'-P-C4' energy: -155.707 flat angles P-C4'-P energy: -112.494 tors. eta vs tors. theta energy: -203.450 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -2256.456805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.456805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.972771 (E_RNA) where: Base-Base interactions energy: -1578.490 where: short stacking energy: -673.738 Base-Backbone interact. energy: -4.307 local terms energy: -674.175520 where: bonds (distance) C4'-P energy: -104.976 bonds (distance) P-C4' energy: -153.408 flat angles C4'-P-C4' energy: -145.328 flat angles P-C4'-P energy: -92.509 tors. eta vs tors. theta energy: -177.955 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: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -2018.147721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.147721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.789475 (E_RNA) where: Base-Base interactions energy: -1379.963 where: short stacking energy: -628.357 Base-Backbone interact. energy: -1.121 local terms energy: -637.704849 where: bonds (distance) C4'-P energy: -126.834 bonds (distance) P-C4' energy: -141.602 flat angles C4'-P-C4' energy: -150.117 flat angles P-C4'-P energy: -78.725 tors. eta vs tors. theta energy: -140.427 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: 9, replica: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -1553.827061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.827061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.293758 (E_RNA) where: Base-Base interactions energy: -971.612 where: short stacking energy: -452.709 Base-Backbone interact. energy: -0.027 local terms energy: -582.654848 where: bonds (distance) C4'-P energy: -115.536 bonds (distance) P-C4' energy: -143.029 flat angles C4'-P-C4' energy: -142.722 flat angles P-C4'-P energy: -79.053 tors. eta vs tors. theta energy: -102.315 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: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1264.626750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.626750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.008727 (E_RNA) where: Base-Base interactions energy: -743.788 where: short stacking energy: -360.985 Base-Backbone interact. energy: -2.642 local terms energy: -519.578262 where: bonds (distance) C4'-P energy: -149.911 bonds (distance) P-C4' energy: -131.930 flat angles C4'-P-C4' energy: -120.140 flat angles P-C4'-P energy: -66.411 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -2983.351893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2983.351893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2983.620813 (E_RNA) where: Base-Base interactions energy: -2103.900 where: short stacking energy: -872.848 Base-Backbone interact. energy: 0.357 local terms energy: -880.078098 where: bonds (distance) C4'-P energy: -159.489 bonds (distance) P-C4' energy: -168.250 flat angles C4'-P-C4' energy: -188.201 flat angles P-C4'-P energy: -120.463 tors. eta vs tors. theta energy: -243.675 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: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -2948.520910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2948.520910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2949.188494 (E_RNA) where: Base-Base interactions energy: -2058.935 where: short stacking energy: -877.264 Base-Backbone interact. energy: -4.324 local terms energy: -885.929418 where: bonds (distance) C4'-P energy: -148.553 bonds (distance) P-C4' energy: -164.391 flat angles C4'-P-C4' energy: -200.664 flat angles P-C4'-P energy: -132.655 tors. eta vs tors. theta energy: -239.668 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: 393 Temperature: 1.000000 Total energy: -2887.055880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2887.055880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2887.270262 (E_RNA) where: Base-Base interactions energy: -2022.877 where: short stacking energy: -883.157 Base-Backbone interact. energy: -6.840 local terms energy: -857.553614 where: bonds (distance) C4'-P energy: -148.169 bonds (distance) P-C4' energy: -147.556 flat angles C4'-P-C4' energy: -182.857 flat angles P-C4'-P energy: -127.989 tors. eta vs tors. theta energy: -250.983 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: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -2797.766934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.766934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.292748 (E_RNA) where: Base-Base interactions energy: -1957.389 where: short stacking energy: -814.093 Base-Backbone interact. energy: -4.376 local terms energy: -836.527497 where: bonds (distance) C4'-P energy: -141.756 bonds (distance) P-C4' energy: -162.795 flat angles C4'-P-C4' energy: -171.446 flat angles P-C4'-P energy: -127.513 tors. eta vs tors. theta energy: -233.017 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: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -2596.069074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.069074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.939873 (E_RNA) where: Base-Base interactions energy: -1809.496 where: short stacking energy: -772.955 Base-Backbone interact. energy: -5.074 local terms energy: -782.369519 where: bonds (distance) C4'-P energy: -146.265 bonds (distance) P-C4' energy: -151.150 flat angles C4'-P-C4' energy: -174.998 flat angles P-C4'-P energy: -95.941 tors. eta vs tors. theta energy: -214.015 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: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -2475.610958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.610958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.417121 (E_RNA) where: Base-Base interactions energy: -1726.396 where: short stacking energy: -733.453 Base-Backbone interact. energy: -4.032 local terms energy: -746.990026 where: bonds (distance) C4'-P energy: -148.333 bonds (distance) P-C4' energy: -152.760 flat angles C4'-P-C4' energy: -151.575 flat angles P-C4'-P energy: -119.647 tors. eta vs tors. theta energy: -174.675 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -2185.499264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.499264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.935123 (E_RNA) where: Base-Base interactions energy: -1475.271 where: short stacking energy: -675.911 Base-Backbone interact. energy: -0.298 local terms energy: -710.365790 where: bonds (distance) C4'-P energy: -143.690 bonds (distance) P-C4' energy: -146.508 flat angles C4'-P-C4' energy: -134.661 flat angles P-C4'-P energy: -107.337 tors. eta vs tors. theta energy: -178.170 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: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1962.954122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.954122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.812245 (E_RNA) where: Base-Base interactions energy: -1326.400 where: short stacking energy: -580.909 Base-Backbone interact. energy: 1.234 local terms energy: -639.646054 where: bonds (distance) C4'-P energy: -123.871 bonds (distance) P-C4' energy: -143.273 flat angles C4'-P-C4' energy: -151.779 flat angles P-C4'-P energy: -91.726 tors. eta vs tors. theta energy: -128.997 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1606.099575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.099575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.191816 (E_RNA) where: Base-Base interactions energy: -1030.923 where: short stacking energy: -479.319 Base-Backbone interact. energy: -0.883 local terms energy: -581.386087 where: bonds (distance) C4'-P energy: -131.148 bonds (distance) P-C4' energy: -142.510 flat angles C4'-P-C4' energy: -140.151 flat angles P-C4'-P energy: -67.284 tors. eta vs tors. theta energy: -100.293 Dist. restrs. and SS energy: 7.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -1320.050883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.050883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.236585 (E_RNA) where: Base-Base interactions energy: -825.166 where: short stacking energy: -394.801 Base-Backbone interact. energy: 6.373 local terms energy: -502.443104 where: bonds (distance) C4'-P energy: -106.301 bonds (distance) P-C4' energy: -123.598 flat angles C4'-P-C4' energy: -137.064 flat angles P-C4'-P energy: -70.349 tors. eta vs tors. theta energy: -65.131 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: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -2999.751113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2999.751113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2999.932749 (E_RNA) where: Base-Base interactions energy: -2099.376 where: short stacking energy: -897.404 Base-Backbone interact. energy: -4.089 local terms energy: -896.467131 where: bonds (distance) C4'-P energy: -156.033 bonds (distance) P-C4' energy: -169.334 flat angles C4'-P-C4' energy: -193.338 flat angles P-C4'-P energy: -130.804 tors. eta vs tors. theta energy: -246.960 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: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -2946.419439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2946.419439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2946.997840 (E_RNA) where: Base-Base interactions energy: -2058.767 where: short stacking energy: -868.561 Base-Backbone interact. energy: -4.194 local terms energy: -884.037201 where: bonds (distance) C4'-P energy: -168.508 bonds (distance) P-C4' energy: -166.811 flat angles C4'-P-C4' energy: -182.463 flat angles P-C4'-P energy: -140.762 tors. eta vs tors. theta energy: -225.493 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: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -2931.711129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2931.711129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2932.547163 (E_RNA) where: Base-Base interactions energy: -2046.475 where: short stacking energy: -912.759 Base-Backbone interact. energy: -4.000 local terms energy: -882.071661 where: bonds (distance) C4'-P energy: -159.260 bonds (distance) P-C4' energy: -165.635 flat angles C4'-P-C4' energy: -187.501 flat angles P-C4'-P energy: -123.335 tors. eta vs tors. theta energy: -246.341 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: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -2799.171427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.171427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2799.982453 (E_RNA) where: Base-Base interactions energy: -1958.778 where: short stacking energy: -842.448 Base-Backbone interact. energy: -6.150 local terms energy: -835.054597 where: bonds (distance) C4'-P energy: -164.683 bonds (distance) P-C4' energy: -138.107 flat angles C4'-P-C4' energy: -177.949 flat angles P-C4'-P energy: -125.308 tors. eta vs tors. theta energy: -229.008 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: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -2631.220488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2631.220488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.834376 (E_RNA) where: Base-Base interactions energy: -1840.637 where: short stacking energy: -809.586 Base-Backbone interact. energy: -1.326 local terms energy: -789.871042 where: bonds (distance) C4'-P energy: -152.180 bonds (distance) P-C4' energy: -153.931 flat angles C4'-P-C4' energy: -168.166 flat angles P-C4'-P energy: -99.842 tors. eta vs tors. theta energy: -215.753 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: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -2455.276034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.276034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.714184 (E_RNA) where: Base-Base interactions energy: -1690.662 where: short stacking energy: -706.358 Base-Backbone interact. energy: -4.734 local terms energy: -761.317538 where: bonds (distance) C4'-P energy: -154.639 bonds (distance) P-C4' energy: -151.787 flat angles C4'-P-C4' energy: -159.264 flat angles P-C4'-P energy: -104.587 tors. eta vs tors. theta energy: -191.041 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: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -2168.564142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.564142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.141904 (E_RNA) where: Base-Base interactions energy: -1464.281 where: short stacking energy: -651.256 Base-Backbone interact. energy: -1.449 local terms energy: -703.411551 where: bonds (distance) C4'-P energy: -130.843 bonds (distance) P-C4' energy: -120.748 flat angles C4'-P-C4' energy: -170.789 flat angles P-C4'-P energy: -107.078 tors. eta vs tors. theta energy: -173.954 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: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1920.228591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.228591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.998389 (E_RNA) where: Base-Base interactions energy: -1280.364 where: short stacking energy: -578.757 Base-Backbone interact. energy: -0.431 local terms energy: -640.203784 where: bonds (distance) C4'-P energy: -131.913 bonds (distance) P-C4' energy: -141.227 flat angles C4'-P-C4' energy: -130.346 flat angles P-C4'-P energy: -108.753 tors. eta vs tors. theta energy: -127.964 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: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1504.990273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.990273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.810042 (E_RNA) where: Base-Base interactions energy: -942.025 where: short stacking energy: -417.942 Base-Backbone interact. energy: -1.511 local terms energy: -562.274513 where: bonds (distance) C4'-P energy: -132.687 bonds (distance) P-C4' energy: -139.909 flat angles C4'-P-C4' energy: -145.401 flat angles P-C4'-P energy: -79.727 tors. eta vs tors. theta energy: -64.550 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: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1262.868105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.868105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.691345 (E_RNA) where: Base-Base interactions energy: -751.368 where: short stacking energy: -353.056 Base-Backbone interact. energy: -1.722 local terms energy: -517.600863 where: bonds (distance) C4'-P energy: -130.154 bonds (distance) P-C4' energy: -151.665 flat angles C4'-P-C4' energy: -120.125 flat angles P-C4'-P energy: -85.464 tors. eta vs tors. theta energy: -30.193 Dist. restrs. and SS energy: 7.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -3018.688865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3018.688865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3018.971332 (E_RNA) where: Base-Base interactions energy: -2108.334 where: short stacking energy: -876.671 Base-Backbone interact. energy: -6.278 local terms energy: -904.359012 where: bonds (distance) C4'-P energy: -158.584 bonds (distance) P-C4' energy: -172.321 flat angles C4'-P-C4' energy: -194.925 flat angles P-C4'-P energy: -125.565 tors. eta vs tors. theta energy: -252.964 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -2909.621183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2909.621183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2910.286282 (E_RNA) where: Base-Base interactions energy: -2051.277 where: short stacking energy: -882.704 Base-Backbone interact. energy: -1.923 local terms energy: -857.086272 where: bonds (distance) C4'-P energy: -147.679 bonds (distance) P-C4' energy: -159.497 flat angles C4'-P-C4' energy: -177.700 flat angles P-C4'-P energy: -134.110 tors. eta vs tors. theta energy: -238.101 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: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -2858.000526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2858.000526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2858.591838 (E_RNA) where: Base-Base interactions energy: -1975.951 where: short stacking energy: -862.199 Base-Backbone interact. energy: 2.066 local terms energy: -884.707054 where: bonds (distance) C4'-P energy: -165.509 bonds (distance) P-C4' energy: -166.922 flat angles C4'-P-C4' energy: -205.400 flat angles P-C4'-P energy: -114.162 tors. eta vs tors. theta energy: -232.715 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: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -2778.340213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.340213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.054707 (E_RNA) where: Base-Base interactions energy: -1932.155 where: short stacking energy: -803.524 Base-Backbone interact. energy: -3.715 local terms energy: -843.184208 where: bonds (distance) C4'-P energy: -139.104 bonds (distance) P-C4' energy: -163.640 flat angles C4'-P-C4' energy: -190.489 flat angles P-C4'-P energy: -109.782 tors. eta vs tors. theta energy: -240.170 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: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -2595.481960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.481960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.222283 (E_RNA) where: Base-Base interactions energy: -1812.772 where: short stacking energy: -787.984 Base-Backbone interact. energy: 3.515 local terms energy: -786.965838 where: bonds (distance) C4'-P energy: -136.765 bonds (distance) P-C4' energy: -154.661 flat angles C4'-P-C4' energy: -163.456 flat angles P-C4'-P energy: -115.100 tors. eta vs tors. theta energy: -216.984 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: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -2474.841569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.841569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.212535 (E_RNA) where: Base-Base interactions energy: -1720.978 where: short stacking energy: -709.988 Base-Backbone interact. energy: -0.984 local terms energy: -753.251202 where: bonds (distance) C4'-P energy: -136.392 bonds (distance) P-C4' energy: -154.242 flat angles C4'-P-C4' energy: -179.725 flat angles P-C4'-P energy: -94.531 tors. eta vs tors. theta energy: -188.362 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: 395 Temperature: 1.200000 Total energy: -2107.228755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.228755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.600343 (E_RNA) where: Base-Base interactions energy: -1432.949 where: short stacking energy: -636.200 Base-Backbone interact. energy: -1.342 local terms energy: -673.309901 where: bonds (distance) C4'-P energy: -130.150 bonds (distance) P-C4' energy: -142.759 flat angles C4'-P-C4' energy: -151.041 flat angles P-C4'-P energy: -92.098 tors. eta vs tors. theta energy: -157.262 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: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1943.852882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.852882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.405467 (E_RNA) where: Base-Base interactions energy: -1295.721 where: short stacking energy: -561.596 Base-Backbone interact. energy: -1.449 local terms energy: -647.235562 where: bonds (distance) C4'-P energy: -147.673 bonds (distance) P-C4' energy: -124.757 flat angles C4'-P-C4' energy: -143.467 flat angles P-C4'-P energy: -102.306 tors. eta vs tors. theta energy: -129.033 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: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1544.557685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.557685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.524245 (E_RNA) where: Base-Base interactions energy: -997.990 where: short stacking energy: -451.275 Base-Backbone interact. energy: 6.087 local terms energy: -553.621256 where: bonds (distance) C4'-P energy: -123.676 bonds (distance) P-C4' energy: -132.839 flat angles C4'-P-C4' energy: -134.419 flat angles P-C4'-P energy: -83.574 tors. eta vs tors. theta energy: -79.114 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: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -1312.371067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.371067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.332970 (E_RNA) where: Base-Base interactions energy: -791.084 where: short stacking energy: -392.296 Base-Backbone interact. energy: 1.057 local terms energy: -524.305981 where: bonds (distance) C4'-P energy: -107.347 bonds (distance) P-C4' energy: -126.679 flat angles C4'-P-C4' energy: -128.436 flat angles P-C4'-P energy: -78.169 tors. eta vs tors. theta energy: -83.675 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: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -2965.400328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2965.400328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2966.154406 (E_RNA) where: Base-Base interactions energy: -2071.509 where: short stacking energy: -884.478 Base-Backbone interact. energy: -2.796 local terms energy: -891.849654 where: bonds (distance) C4'-P energy: -161.700 bonds (distance) P-C4' energy: -180.658 flat angles C4'-P-C4' energy: -190.244 flat angles P-C4'-P energy: -132.138 tors. eta vs tors. theta energy: -227.110 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: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -2920.578702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2920.578702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2920.770511 (E_RNA) where: Base-Base interactions energy: -2031.969 where: short stacking energy: -863.355 Base-Backbone interact. energy: -1.699 local terms energy: -887.102511 where: bonds (distance) C4'-P energy: -175.226 bonds (distance) P-C4' energy: -153.847 flat angles C4'-P-C4' energy: -184.126 flat angles P-C4'-P energy: -133.573 tors. eta vs tors. theta energy: -240.330 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -2864.662947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2864.662947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2865.107185 (E_RNA) where: Base-Base interactions energy: -2022.697 where: short stacking energy: -868.516 Base-Backbone interact. energy: -1.265 local terms energy: -841.145309 where: bonds (distance) C4'-P energy: -157.837 bonds (distance) P-C4' energy: -165.408 flat angles C4'-P-C4' energy: -169.295 flat angles P-C4'-P energy: -115.606 tors. eta vs tors. theta energy: -232.999 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: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -2742.263841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.263841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.346097 (E_RNA) where: Base-Base interactions energy: -1912.987 where: short stacking energy: -800.942 Base-Backbone interact. energy: -4.532 local terms energy: -824.826762 where: bonds (distance) C4'-P energy: -153.097 bonds (distance) P-C4' energy: -156.323 flat angles C4'-P-C4' energy: -171.645 flat angles P-C4'-P energy: -115.176 tors. eta vs tors. theta energy: -228.586 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -2575.076827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.076827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.906496 (E_RNA) where: Base-Base interactions energy: -1793.233 where: short stacking energy: -721.667 Base-Backbone interact. energy: 0.227 local terms energy: -782.900396 where: bonds (distance) C4'-P energy: -134.369 bonds (distance) P-C4' energy: -158.595 flat angles C4'-P-C4' energy: -174.742 flat angles P-C4'-P energy: -118.609 tors. eta vs tors. theta energy: -196.585 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: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -2445.251411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.251411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.101214 (E_RNA) where: Base-Base interactions energy: -1695.907 where: short stacking energy: -735.225 Base-Backbone interact. energy: 2.397 local terms energy: -752.591686 where: bonds (distance) C4'-P energy: -138.549 bonds (distance) P-C4' energy: -142.106 flat angles C4'-P-C4' energy: -175.331 flat angles P-C4'-P energy: -110.260 tors. eta vs tors. theta energy: -186.345 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: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -2074.212676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.212676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.817563 (E_RNA) where: Base-Base interactions energy: -1440.699 where: short stacking energy: -638.288 Base-Backbone interact. energy: 2.796 local terms energy: -636.914326 where: bonds (distance) C4'-P energy: -109.994 bonds (distance) P-C4' energy: -139.743 flat angles C4'-P-C4' energy: -153.157 flat angles P-C4'-P energy: -90.004 tors. eta vs tors. theta energy: -144.016 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: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1849.099379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.099379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.812489 (E_RNA) where: Base-Base interactions energy: -1214.023 where: short stacking energy: -532.081 Base-Backbone interact. energy: 0.858 local terms energy: -636.648010 where: bonds (distance) C4'-P energy: -130.458 bonds (distance) P-C4' energy: -148.271 flat angles C4'-P-C4' energy: -151.321 flat angles P-C4'-P energy: -101.753 tors. eta vs tors. theta energy: -104.846 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: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1528.328902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.328902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.761861 (E_RNA) where: Base-Base interactions energy: -942.860 where: short stacking energy: -442.322 Base-Backbone interact. energy: 0.956 local terms energy: -586.857781 where: bonds (distance) C4'-P energy: -139.188 bonds (distance) P-C4' energy: -132.720 flat angles C4'-P-C4' energy: -137.778 flat angles P-C4'-P energy: -92.847 tors. eta vs tors. theta energy: -84.325 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: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1291.170370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.170370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.544864 (E_RNA) where: Base-Base interactions energy: -756.785 where: short stacking energy: -346.794 Base-Backbone interact. energy: 2.497 local terms energy: -537.256586 where: bonds (distance) C4'-P energy: -134.037 bonds (distance) P-C4' energy: -140.452 flat angles C4'-P-C4' energy: -134.604 flat angles P-C4'-P energy: -88.113 tors. eta vs tors. theta energy: -40.050 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: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -2982.684567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2982.684567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2983.706391 (E_RNA) where: Base-Base interactions energy: -2089.730 where: short stacking energy: -857.073 Base-Backbone interact. energy: -3.389 local terms energy: -890.587929 where: bonds (distance) C4'-P energy: -166.342 bonds (distance) P-C4' energy: -174.057 flat angles C4'-P-C4' energy: -187.312 flat angles P-C4'-P energy: -118.074 tors. eta vs tors. theta energy: -244.804 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: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -2932.522047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2932.522047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2932.838426 (E_RNA) where: Base-Base interactions energy: -2062.548 where: short stacking energy: -863.572 Base-Backbone interact. energy: -2.357 local terms energy: -867.934401 where: bonds (distance) C4'-P energy: -151.087 bonds (distance) P-C4' energy: -153.716 flat angles C4'-P-C4' energy: -180.608 flat angles P-C4'-P energy: -129.123 tors. eta vs tors. theta energy: -253.401 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -2865.076190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2865.076190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2865.836670 (E_RNA) where: Base-Base interactions energy: -2022.594 where: short stacking energy: -870.650 Base-Backbone interact. energy: -1.784 local terms energy: -841.458468 where: bonds (distance) C4'-P energy: -159.237 bonds (distance) P-C4' energy: -147.029 flat angles C4'-P-C4' energy: -176.081 flat angles P-C4'-P energy: -119.378 tors. eta vs tors. theta energy: -239.733 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: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -2731.061428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.061428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.526907 (E_RNA) where: Base-Base interactions energy: -1912.387 where: short stacking energy: -828.794 Base-Backbone interact. energy: -3.421 local terms energy: -815.718830 where: bonds (distance) C4'-P energy: -128.471 bonds (distance) P-C4' energy: -150.447 flat angles C4'-P-C4' energy: -178.038 flat angles P-C4'-P energy: -124.827 tors. eta vs tors. theta energy: -233.936 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: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -2602.127501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.127501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.385018 (E_RNA) where: Base-Base interactions energy: -1784.225 where: short stacking energy: -769.893 Base-Backbone interact. energy: 1.211 local terms energy: -819.370859 where: bonds (distance) C4'-P energy: -165.572 bonds (distance) P-C4' energy: -146.306 flat angles C4'-P-C4' energy: -173.807 flat angles P-C4'-P energy: -120.705 tors. eta vs tors. theta energy: -212.981 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: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -2426.859870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.859870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.641974 (E_RNA) where: Base-Base interactions energy: -1655.302 where: short stacking energy: -730.324 Base-Backbone interact. energy: -0.828 local terms energy: -772.512361 where: bonds (distance) C4'-P energy: -127.540 bonds (distance) P-C4' energy: -161.584 flat angles C4'-P-C4' energy: -178.409 flat angles P-C4'-P energy: -113.367 tors. eta vs tors. theta energy: -191.613 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -2107.858238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.858238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.593373 (E_RNA) where: Base-Base interactions energy: -1410.909 where: short stacking energy: -632.484 Base-Backbone interact. energy: -2.035 local terms energy: -695.649193 where: bonds (distance) C4'-P energy: -127.625 bonds (distance) P-C4' energy: -151.081 flat angles C4'-P-C4' energy: -156.375 flat angles P-C4'-P energy: -100.394 tors. eta vs tors. theta energy: -160.174 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: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1783.429996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.429996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.003806 (E_RNA) where: Base-Base interactions energy: -1183.189 where: short stacking energy: -539.733 Base-Backbone interact. energy: -4.525 local terms energy: -596.290173 where: bonds (distance) C4'-P energy: -146.328 bonds (distance) P-C4' energy: -108.546 flat angles C4'-P-C4' energy: -135.681 flat angles P-C4'-P energy: -93.102 tors. eta vs tors. theta energy: -112.633 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: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1574.151100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.151100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.446252 (E_RNA) where: Base-Base interactions energy: -1013.164 where: short stacking energy: -462.319 Base-Backbone interact. energy: 0.443 local terms energy: -561.725472 where: bonds (distance) C4'-P energy: -132.059 bonds (distance) P-C4' energy: -137.016 flat angles C4'-P-C4' energy: -126.883 flat angles P-C4'-P energy: -80.978 tors. eta vs tors. theta energy: -84.790 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: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -1255.878773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.878773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.395607 (E_RNA) where: Base-Base interactions energy: -768.625 where: short stacking energy: -372.534 Base-Backbone interact. energy: 1.375 local terms energy: -490.146081 where: bonds (distance) C4'-P energy: -143.964 bonds (distance) P-C4' energy: -122.094 flat angles C4'-P-C4' energy: -121.061 flat angles P-C4'-P energy: -60.984 tors. eta vs tors. theta energy: -42.044 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -3020.659500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3020.659500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3021.330963 (E_RNA) where: Base-Base interactions energy: -2118.485 where: short stacking energy: -865.256 Base-Backbone interact. energy: -0.804 local terms energy: -902.042061 where: bonds (distance) C4'-P energy: -166.496 bonds (distance) P-C4' energy: -164.333 flat angles C4'-P-C4' energy: -181.299 flat angles P-C4'-P energy: -135.909 tors. eta vs tors. theta energy: -254.005 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: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -2916.649357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2916.649357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2917.265454 (E_RNA) where: Base-Base interactions energy: -2062.333 where: short stacking energy: -855.954 Base-Backbone interact. energy: 0.908 local terms energy: -855.840455 where: bonds (distance) C4'-P energy: -144.393 bonds (distance) P-C4' energy: -162.370 flat angles C4'-P-C4' energy: -187.186 flat angles P-C4'-P energy: -122.582 tors. eta vs tors. theta energy: -239.309 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: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -2909.650247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2909.650247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2910.525255 (E_RNA) where: Base-Base interactions energy: -2047.353 where: short stacking energy: -865.965 Base-Backbone interact. energy: -3.678 local terms energy: -859.494187 where: bonds (distance) C4'-P energy: -158.474 bonds (distance) P-C4' energy: -156.013 flat angles C4'-P-C4' energy: -172.553 flat angles P-C4'-P energy: -129.228 tors. eta vs tors. theta energy: -243.226 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: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -2743.298568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.298568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.668624 (E_RNA) where: Base-Base interactions energy: -1907.219 where: short stacking energy: -821.542 Base-Backbone interact. energy: -5.143 local terms energy: -832.305998 where: bonds (distance) C4'-P energy: -149.370 bonds (distance) P-C4' energy: -152.485 flat angles C4'-P-C4' energy: -172.185 flat angles P-C4'-P energy: -114.121 tors. eta vs tors. theta energy: -244.146 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: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -2627.583497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.583497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2627.953707 (E_RNA) where: Base-Base interactions energy: -1843.608 where: short stacking energy: -788.158 Base-Backbone interact. energy: -2.251 local terms energy: -782.094779 where: bonds (distance) C4'-P energy: -147.289 bonds (distance) P-C4' energy: -142.663 flat angles C4'-P-C4' energy: -165.653 flat angles P-C4'-P energy: -117.534 tors. eta vs tors. theta energy: -208.955 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: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -2443.542209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.542209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.033169 (E_RNA) where: Base-Base interactions energy: -1678.400 where: short stacking energy: -729.285 Base-Backbone interact. energy: 1.657 local terms energy: -767.290082 where: bonds (distance) C4'-P energy: -136.233 bonds (distance) P-C4' energy: -146.959 flat angles C4'-P-C4' energy: -168.945 flat angles P-C4'-P energy: -130.002 tors. eta vs tors. theta energy: -185.151 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: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -2123.102420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.102420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.636132 (E_RNA) where: Base-Base interactions energy: -1408.380 where: short stacking energy: -628.971 Base-Backbone interact. energy: -2.072 local terms energy: -713.183966 where: bonds (distance) C4'-P energy: -151.664 bonds (distance) P-C4' energy: -146.132 flat angles C4'-P-C4' energy: -143.559 flat angles P-C4'-P energy: -111.031 tors. eta vs tors. theta energy: -160.797 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: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1719.484684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.484684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.839006 (E_RNA) where: Base-Base interactions energy: -1134.102 where: short stacking energy: -528.917 Base-Backbone interact. energy: 3.261 local terms energy: -588.998198 where: bonds (distance) C4'-P energy: -112.817 bonds (distance) P-C4' energy: -144.705 flat angles C4'-P-C4' energy: -131.445 flat angles P-C4'-P energy: -100.198 tors. eta vs tors. theta energy: -99.832 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: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1584.654328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.654328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.171033 (E_RNA) where: Base-Base interactions energy: -1055.181 where: short stacking energy: -488.333 Base-Backbone interact. energy: 1.871 local terms energy: -531.861504 where: bonds (distance) C4'-P energy: -116.247 bonds (distance) P-C4' energy: -115.530 flat angles C4'-P-C4' energy: -140.056 flat angles P-C4'-P energy: -66.893 tors. eta vs tors. theta energy: -93.134 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: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1218.635219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.635219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.854538 (E_RNA) where: Base-Base interactions energy: -714.189 where: short stacking energy: -326.574 Base-Backbone interact. energy: -2.374 local terms energy: -503.292052 where: bonds (distance) C4'-P energy: -127.156 bonds (distance) P-C4' energy: -125.415 flat angles C4'-P-C4' energy: -138.595 flat angles P-C4'-P energy: -89.539 tors. eta vs tors. theta energy: -22.587 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: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -3021.121482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3021.121482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3021.742702 (E_RNA) where: Base-Base interactions energy: -2112.042 where: short stacking energy: -878.134 Base-Backbone interact. energy: 1.945 local terms energy: -911.646210 where: bonds (distance) C4'-P energy: -164.143 bonds (distance) P-C4' energy: -180.640 flat angles C4'-P-C4' energy: -186.844 flat angles P-C4'-P energy: -125.370 tors. eta vs tors. theta energy: -254.649 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: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -2902.296367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2902.296367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2902.607963 (E_RNA) where: Base-Base interactions energy: -2034.980 where: short stacking energy: -852.630 Base-Backbone interact. energy: -2.716 local terms energy: -864.911306 where: bonds (distance) C4'-P energy: -158.756 bonds (distance) P-C4' energy: -159.970 flat angles C4'-P-C4' energy: -181.876 flat angles P-C4'-P energy: -126.938 tors. eta vs tors. theta energy: -237.370 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: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -2894.505275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2894.505275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2895.744416 (E_RNA) where: Base-Base interactions energy: -2005.423 where: short stacking energy: -853.260 Base-Backbone interact. energy: -4.251 local terms energy: -886.070560 where: bonds (distance) C4'-P energy: -146.905 bonds (distance) P-C4' energy: -175.851 flat angles C4'-P-C4' energy: -188.362 flat angles P-C4'-P energy: -122.161 tors. eta vs tors. theta energy: -252.791 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -2750.887292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.887292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.339943 (E_RNA) where: Base-Base interactions energy: -1921.242 where: short stacking energy: -816.819 Base-Backbone interact. energy: -5.741 local terms energy: -824.356783 where: bonds (distance) C4'-P energy: -138.090 bonds (distance) P-C4' energy: -152.630 flat angles C4'-P-C4' energy: -179.224 flat angles P-C4'-P energy: -111.738 tors. eta vs tors. theta energy: -242.675 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: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -2607.098192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.098192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.219579 (E_RNA) where: Base-Base interactions energy: -1807.331 where: short stacking energy: -807.907 Base-Backbone interact. energy: -1.660 local terms energy: -799.229069 where: bonds (distance) C4'-P energy: -144.228 bonds (distance) P-C4' energy: -141.553 flat angles C4'-P-C4' energy: -172.774 flat angles P-C4'-P energy: -111.654 tors. eta vs tors. theta energy: -229.020 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -2385.299985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.299985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.750753 (E_RNA) where: Base-Base interactions energy: -1661.880 where: short stacking energy: -692.651 Base-Backbone interact. energy: -2.089 local terms energy: -724.781570 where: bonds (distance) C4'-P energy: -142.101 bonds (distance) P-C4' energy: -159.336 flat angles C4'-P-C4' energy: -156.228 flat angles P-C4'-P energy: -89.366 tors. eta vs tors. theta energy: -177.751 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -2088.168387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.168387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.131316 (E_RNA) where: Base-Base interactions energy: -1392.792 where: short stacking energy: -637.559 Base-Backbone interact. energy: -2.368 local terms energy: -693.971192 where: bonds (distance) C4'-P energy: -121.652 bonds (distance) P-C4' energy: -154.585 flat angles C4'-P-C4' energy: -158.231 flat angles P-C4'-P energy: -105.517 tors. eta vs tors. theta energy: -153.986 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: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1623.207935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.207935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.673278 (E_RNA) where: Base-Base interactions energy: -1000.353 where: short stacking energy: -476.173 Base-Backbone interact. energy: -3.808 local terms energy: -619.512506 where: bonds (distance) C4'-P energy: -159.025 bonds (distance) P-C4' energy: -152.233 flat angles C4'-P-C4' energy: -128.898 flat angles P-C4'-P energy: -79.822 tors. eta vs tors. theta energy: -99.534 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: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -1655.848852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.848852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.107879 (E_RNA) where: Base-Base interactions energy: -1098.315 where: short stacking energy: -490.246 Base-Backbone interact. energy: 0.877 local terms energy: -559.670072 where: bonds (distance) C4'-P energy: -109.084 bonds (distance) P-C4' energy: -132.212 flat angles C4'-P-C4' energy: -135.227 flat angles P-C4'-P energy: -89.481 tors. eta vs tors. theta energy: -93.665 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: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -1194.079319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.079319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.053452 (E_RNA) where: Base-Base interactions energy: -737.048 where: short stacking energy: -354.338 Base-Backbone interact. energy: 2.073 local terms energy: -460.078119 where: bonds (distance) C4'-P energy: -124.789 bonds (distance) P-C4' energy: -148.974 flat angles C4'-P-C4' energy: -84.294 flat angles P-C4'-P energy: -67.718 tors. eta vs tors. theta energy: -34.303 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: 1, replica: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -3047.137701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3047.137701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3047.905321 (E_RNA) where: Base-Base interactions energy: -2115.880 where: short stacking energy: -914.237 Base-Backbone interact. energy: -2.533 local terms energy: -929.492763 where: bonds (distance) C4'-P energy: -160.691 bonds (distance) P-C4' energy: -175.142 flat angles C4'-P-C4' energy: -194.233 flat angles P-C4'-P energy: -134.833 tors. eta vs tors. theta energy: -264.593 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: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -2934.007741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2934.007741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2934.429600 (E_RNA) where: Base-Base interactions energy: -2076.879 where: short stacking energy: -886.737 Base-Backbone interact. energy: -2.185 local terms energy: -855.365907 where: bonds (distance) C4'-P energy: -146.959 bonds (distance) P-C4' energy: -159.423 flat angles C4'-P-C4' energy: -191.977 flat angles P-C4'-P energy: -109.463 tors. eta vs tors. theta energy: -247.544 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: 400 Temperature: 1.000000 Total energy: -2874.341086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2874.341086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2874.800597 (E_RNA) where: Base-Base interactions energy: -2024.542 where: short stacking energy: -846.591 Base-Backbone interact. energy: -4.966 local terms energy: -845.292861 where: bonds (distance) C4'-P energy: -152.319 bonds (distance) P-C4' energy: -162.251 flat angles C4'-P-C4' energy: -177.986 flat angles P-C4'-P energy: -110.218 tors. eta vs tors. theta energy: -242.519 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: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -2787.663496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.663496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.117619 (E_RNA) where: Base-Base interactions energy: -1942.360 where: short stacking energy: -820.115 Base-Backbone interact. energy: -2.416 local terms energy: -843.341482 where: bonds (distance) C4'-P energy: -152.212 bonds (distance) P-C4' energy: -142.460 flat angles C4'-P-C4' energy: -185.792 flat angles P-C4'-P energy: -121.914 tors. eta vs tors. theta energy: -240.964 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: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -2610.341956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.341956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.722539 (E_RNA) where: Base-Base interactions energy: -1794.780 where: short stacking energy: -806.234 Base-Backbone interact. energy: -3.771 local terms energy: -812.171772 where: bonds (distance) C4'-P energy: -148.843 bonds (distance) P-C4' energy: -153.104 flat angles C4'-P-C4' energy: -170.296 flat angles P-C4'-P energy: -119.484 tors. eta vs tors. theta energy: -220.444 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: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -2369.688424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.688424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.294606 (E_RNA) where: Base-Base interactions energy: -1644.439 where: short stacking energy: -713.425 Base-Backbone interact. energy: 4.419 local terms energy: -732.275066 where: bonds (distance) C4'-P energy: -139.697 bonds (distance) P-C4' energy: -149.395 flat angles C4'-P-C4' energy: -155.047 flat angles P-C4'-P energy: -104.799 tors. eta vs tors. theta energy: -183.336 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: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -2101.789962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.789962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.782238 (E_RNA) where: Base-Base interactions energy: -1421.184 where: short stacking energy: -624.435 Base-Backbone interact. energy: -0.626 local terms energy: -680.973202 where: bonds (distance) C4'-P energy: -151.579 bonds (distance) P-C4' energy: -152.360 flat angles C4'-P-C4' energy: -144.667 flat angles P-C4'-P energy: -82.659 tors. eta vs tors. theta energy: -149.708 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: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1658.598288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.598288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.127618 (E_RNA) where: Base-Base interactions energy: -1053.165 where: short stacking energy: -520.838 Base-Backbone interact. energy: 1.949 local terms energy: -607.910877 where: bonds (distance) C4'-P energy: -131.002 bonds (distance) P-C4' energy: -131.462 flat angles C4'-P-C4' energy: -142.604 flat angles P-C4'-P energy: -93.612 tors. eta vs tors. theta energy: -109.231 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: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1693.105925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.105925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.691144 (E_RNA) where: Base-Base interactions energy: -1106.102 where: short stacking energy: -505.181 Base-Backbone interact. energy: -2.840 local terms energy: -584.748749 where: bonds (distance) C4'-P energy: -114.878 bonds (distance) P-C4' energy: -149.392 flat angles C4'-P-C4' energy: -133.764 flat angles P-C4'-P energy: -90.638 tors. eta vs tors. theta energy: -96.077 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: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -1194.037228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.037228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.440376 (E_RNA) where: Base-Base interactions energy: -698.304 where: short stacking energy: -346.818 Base-Backbone interact. energy: 4.316 local terms energy: -500.451968 where: bonds (distance) C4'-P energy: -121.556 bonds (distance) P-C4' energy: -130.640 flat angles C4'-P-C4' energy: -139.819 flat angles P-C4'-P energy: -77.458 tors. eta vs tors. theta energy: -30.980 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: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -3038.259632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3038.259632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3038.630867 (E_RNA) where: Base-Base interactions energy: -2123.955 where: short stacking energy: -902.455 Base-Backbone interact. energy: -2.150 local terms energy: -912.526023 where: bonds (distance) C4'-P energy: -177.891 bonds (distance) P-C4' energy: -149.025 flat angles C4'-P-C4' energy: -196.333 flat angles P-C4'-P energy: -133.789 tors. eta vs tors. theta energy: -255.488 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: 401 Temperature: 0.950000 Total energy: -2900.298073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2900.298073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2900.750712 (E_RNA) where: Base-Base interactions energy: -2046.682 where: short stacking energy: -888.912 Base-Backbone interact. energy: -0.481 local terms energy: -853.588001 where: bonds (distance) C4'-P energy: -166.687 bonds (distance) P-C4' energy: -151.165 flat angles C4'-P-C4' energy: -176.169 flat angles P-C4'-P energy: -114.725 tors. eta vs tors. theta energy: -244.842 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: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -2915.577271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2915.577271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2916.132950 (E_RNA) where: Base-Base interactions energy: -2040.658 where: short stacking energy: -885.798 Base-Backbone interact. energy: -1.490 local terms energy: -873.985277 where: bonds (distance) C4'-P energy: -166.276 bonds (distance) P-C4' energy: -166.641 flat angles C4'-P-C4' energy: -173.391 flat angles P-C4'-P energy: -120.785 tors. eta vs tors. theta energy: -246.891 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: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -2749.060367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2749.060367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.784106 (E_RNA) where: Base-Base interactions energy: -1896.988 where: short stacking energy: -784.477 Base-Backbone interact. energy: -0.981 local terms energy: -851.815784 where: bonds (distance) C4'-P energy: -155.594 bonds (distance) P-C4' energy: -175.533 flat angles C4'-P-C4' energy: -181.061 flat angles P-C4'-P energy: -128.199 tors. eta vs tors. theta energy: -211.429 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: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -2602.669230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.669230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.152850 (E_RNA) where: Base-Base interactions energy: -1810.725 where: short stacking energy: -784.464 Base-Backbone interact. energy: -1.682 local terms energy: -790.745353 where: bonds (distance) C4'-P energy: -148.519 bonds (distance) P-C4' energy: -160.403 flat angles C4'-P-C4' energy: -176.621 flat angles P-C4'-P energy: -90.184 tors. eta vs tors. theta energy: -215.018 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: 401 Temperature: 1.150000 Total energy: -2394.470221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.470221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.379887 (E_RNA) where: Base-Base interactions energy: -1655.737 where: short stacking energy: -694.975 Base-Backbone interact. energy: -1.620 local terms energy: -738.023141 where: bonds (distance) C4'-P energy: -146.205 bonds (distance) P-C4' energy: -131.318 flat angles C4'-P-C4' energy: -173.948 flat angles P-C4'-P energy: -105.965 tors. eta vs tors. theta energy: -180.587 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: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -2155.099202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.099202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.179720 (E_RNA) where: Base-Base interactions energy: -1449.150 where: short stacking energy: -654.211 Base-Backbone interact. energy: -1.367 local terms energy: -706.663193 where: bonds (distance) C4'-P energy: -151.237 bonds (distance) P-C4' energy: -146.220 flat angles C4'-P-C4' energy: -161.512 flat angles P-C4'-P energy: -86.504 tors. eta vs tors. theta energy: -161.191 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1744.771763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.771763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.719316 (E_RNA) where: Base-Base interactions energy: -1138.869 where: short stacking energy: -496.252 Base-Backbone interact. energy: -2.830 local terms energy: -604.020580 where: bonds (distance) C4'-P energy: -121.533 bonds (distance) P-C4' energy: -151.679 flat angles C4'-P-C4' energy: -156.587 flat angles P-C4'-P energy: -97.314 tors. eta vs tors. theta energy: -76.908 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: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -1593.934869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.934869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.414493 (E_RNA) where: Base-Base interactions energy: -1050.373 where: short stacking energy: -495.689 Base-Backbone interact. energy: -2.102 local terms energy: -542.939728 where: bonds (distance) C4'-P energy: -111.956 bonds (distance) P-C4' energy: -151.807 flat angles C4'-P-C4' energy: -107.377 flat angles P-C4'-P energy: -87.458 tors. eta vs tors. theta energy: -84.342 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -1209.658034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.658034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.636802 (E_RNA) where: Base-Base interactions energy: -717.227 where: short stacking energy: -351.796 Base-Backbone interact. energy: 0.839 local terms energy: -494.247953 where: bonds (distance) C4'-P energy: -140.438 bonds (distance) P-C4' energy: -140.304 flat angles C4'-P-C4' energy: -126.644 flat angles P-C4'-P energy: -65.680 tors. eta vs tors. theta energy: -21.181 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: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -3043.109349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3043.109349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3043.416530 (E_RNA) where: Base-Base interactions energy: -2126.300 where: short stacking energy: -907.494 Base-Backbone interact. energy: -0.323 local terms energy: -916.793266 where: bonds (distance) C4'-P energy: -166.012 bonds (distance) P-C4' energy: -166.566 flat angles C4'-P-C4' energy: -199.570 flat angles P-C4'-P energy: -134.023 tors. eta vs tors. theta energy: -250.622 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: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -2896.327795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2896.327795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2896.888420 (E_RNA) where: Base-Base interactions energy: -2043.493 where: short stacking energy: -862.460 Base-Backbone interact. energy: 0.073 local terms energy: -853.468186 where: bonds (distance) C4'-P energy: -149.231 bonds (distance) P-C4' energy: -162.089 flat angles C4'-P-C4' energy: -190.518 flat angles P-C4'-P energy: -120.201 tors. eta vs tors. theta energy: -231.429 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: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -2938.551675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2938.551675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2938.863157 (E_RNA) where: Base-Base interactions energy: -2067.527 where: short stacking energy: -917.111 Base-Backbone interact. energy: -4.415 local terms energy: -866.920787 where: bonds (distance) C4'-P energy: -137.147 bonds (distance) P-C4' energy: -175.882 flat angles C4'-P-C4' energy: -188.067 flat angles P-C4'-P energy: -115.242 tors. eta vs tors. theta energy: -250.582 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: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -2716.917936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.917936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.226198 (E_RNA) where: Base-Base interactions energy: -1923.085 where: short stacking energy: -808.305 Base-Backbone interact. energy: -2.633 local terms energy: -791.508350 where: bonds (distance) C4'-P energy: -127.040 bonds (distance) P-C4' energy: -148.786 flat angles C4'-P-C4' energy: -179.224 flat angles P-C4'-P energy: -108.923 tors. eta vs tors. theta energy: -227.535 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: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -2592.133898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.133898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.551548 (E_RNA) where: Base-Base interactions energy: -1788.399 where: short stacking energy: -744.924 Base-Backbone interact. energy: -3.794 local terms energy: -800.358977 where: bonds (distance) C4'-P energy: -143.193 bonds (distance) P-C4' energy: -148.297 flat angles C4'-P-C4' energy: -180.663 flat angles P-C4'-P energy: -124.926 tors. eta vs tors. theta energy: -203.280 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: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -2384.121777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.121777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.867983 (E_RNA) where: Base-Base interactions energy: -1703.759 where: short stacking energy: -689.716 Base-Backbone interact. energy: 0.131 local terms energy: -682.240095 where: bonds (distance) C4'-P energy: -119.555 bonds (distance) P-C4' energy: -146.246 flat angles C4'-P-C4' energy: -157.721 flat angles P-C4'-P energy: -90.751 tors. eta vs tors. theta energy: -167.967 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -2202.851534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.851534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.607278 (E_RNA) where: Base-Base interactions energy: -1483.171 where: short stacking energy: -644.491 Base-Backbone interact. energy: -3.183 local terms energy: -717.253007 where: bonds (distance) C4'-P energy: -157.461 bonds (distance) P-C4' energy: -125.556 flat angles C4'-P-C4' energy: -167.185 flat angles P-C4'-P energy: -100.881 tors. eta vs tors. theta energy: -166.170 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: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1793.079618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.079618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.256234 (E_RNA) where: Base-Base interactions energy: -1167.065 where: short stacking energy: -525.514 Base-Backbone interact. energy: 0.320 local terms energy: -627.512050 where: bonds (distance) C4'-P energy: -143.411 bonds (distance) P-C4' energy: -136.971 flat angles C4'-P-C4' energy: -141.593 flat angles P-C4'-P energy: -96.094 tors. eta vs tors. theta energy: -109.443 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: 402 Temperature: 1.300000 Total energy: -1658.179272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.179272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.275821 (E_RNA) where: Base-Base interactions energy: -1079.942 where: short stacking energy: -507.431 Base-Backbone interact. energy: -1.062 local terms energy: -578.271363 where: bonds (distance) C4'-P energy: -125.626 bonds (distance) P-C4' energy: -120.069 flat angles C4'-P-C4' energy: -138.530 flat angles P-C4'-P energy: -88.855 tors. eta vs tors. theta energy: -105.191 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: 10, replica: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1265.804668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.804668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.363673 (E_RNA) where: Base-Base interactions energy: -733.012 where: short stacking energy: -368.965 Base-Backbone interact. energy: -5.457 local terms energy: -527.894270 where: bonds (distance) C4'-P energy: -122.091 bonds (distance) P-C4' energy: -156.143 flat angles C4'-P-C4' energy: -134.130 flat angles P-C4'-P energy: -81.634 tors. eta vs tors. theta energy: -33.897 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: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -3040.334796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3040.334796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3040.834523 (E_RNA) where: Base-Base interactions energy: -2095.328 where: short stacking energy: -907.223 Base-Backbone interact. energy: -1.555 local terms energy: -943.951771 where: bonds (distance) C4'-P energy: -172.880 bonds (distance) P-C4' energy: -171.321 flat angles C4'-P-C4' energy: -195.500 flat angles P-C4'-P energy: -142.939 tors. eta vs tors. theta energy: -261.312 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: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -2942.063539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2942.063539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2942.301656 (E_RNA) where: Base-Base interactions energy: -2029.985 where: short stacking energy: -858.603 Base-Backbone interact. energy: -4.652 local terms energy: -907.664878 where: bonds (distance) C4'-P energy: -170.703 bonds (distance) P-C4' energy: -172.914 flat angles C4'-P-C4' energy: -192.509 flat angles P-C4'-P energy: -129.606 tors. eta vs tors. theta energy: -241.932 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: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -2840.909424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2840.909424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.611941 (E_RNA) where: Base-Base interactions energy: -1999.371 where: short stacking energy: -832.034 Base-Backbone interact. energy: -2.379 local terms energy: -839.861527 where: bonds (distance) C4'-P energy: -150.266 bonds (distance) P-C4' energy: -160.737 flat angles C4'-P-C4' energy: -179.693 flat angles P-C4'-P energy: -118.541 tors. eta vs tors. theta energy: -230.624 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: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -2752.357216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.357216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.571083 (E_RNA) where: Base-Base interactions energy: -1890.816 where: short stacking energy: -802.636 Base-Backbone interact. energy: -4.011 local terms energy: -858.743956 where: bonds (distance) C4'-P energy: -143.871 bonds (distance) P-C4' energy: -159.520 flat angles C4'-P-C4' energy: -187.534 flat angles P-C4'-P energy: -130.552 tors. eta vs tors. theta energy: -237.266 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: 5, replica: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -2577.982105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.982105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.253799 (E_RNA) where: Base-Base interactions energy: -1806.378 where: short stacking energy: -738.355 Base-Backbone interact. energy: -3.478 local terms energy: -769.397237 where: bonds (distance) C4'-P energy: -140.001 bonds (distance) P-C4' energy: -151.391 flat angles C4'-P-C4' energy: -166.218 flat angles P-C4'-P energy: -103.963 tors. eta vs tors. theta energy: -207.825 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -2405.326715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.326715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.719750 (E_RNA) where: Base-Base interactions energy: -1665.055 where: short stacking energy: -718.972 Base-Backbone interact. energy: -2.816 local terms energy: -738.848968 where: bonds (distance) C4'-P energy: -130.894 bonds (distance) P-C4' energy: -166.107 flat angles C4'-P-C4' energy: -171.322 flat angles P-C4'-P energy: -96.980 tors. eta vs tors. theta energy: -173.546 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -2166.662273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.662273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.150492 (E_RNA) where: Base-Base interactions energy: -1461.070 where: short stacking energy: -664.468 Base-Backbone interact. energy: -3.701 local terms energy: -702.379940 where: bonds (distance) C4'-P energy: -133.054 bonds (distance) P-C4' energy: -147.315 flat angles C4'-P-C4' energy: -155.752 flat angles P-C4'-P energy: -100.857 tors. eta vs tors. theta energy: -165.402 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: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1849.267229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.267229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.762052 (E_RNA) where: Base-Base interactions energy: -1184.058 where: short stacking energy: -541.445 Base-Backbone interact. energy: -0.144 local terms energy: -665.560482 where: bonds (distance) C4'-P energy: -154.932 bonds (distance) P-C4' energy: -140.517 flat angles C4'-P-C4' energy: -155.742 flat angles P-C4'-P energy: -94.501 tors. eta vs tors. theta energy: -119.869 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: 9, replica: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1571.377721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.377721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.408394 (E_RNA) where: Base-Base interactions energy: -997.725 where: short stacking energy: -452.541 Base-Backbone interact. energy: -4.880 local terms energy: -569.803544 where: bonds (distance) C4'-P energy: -126.849 bonds (distance) P-C4' energy: -135.535 flat angles C4'-P-C4' energy: -134.684 flat angles P-C4'-P energy: -99.948 tors. eta vs tors. theta energy: -72.788 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: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1258.747952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.747952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.569772 (E_RNA) where: Base-Base interactions energy: -762.853 where: short stacking energy: -369.719 Base-Backbone interact. energy: 8.244 local terms energy: -504.960731 where: bonds (distance) C4'-P energy: -128.170 bonds (distance) P-C4' energy: -132.744 flat angles C4'-P-C4' energy: -139.488 flat angles P-C4'-P energy: -70.843 tors. eta vs tors. theta energy: -33.715 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: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -3051.226863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3051.226863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3051.537587 (E_RNA) where: Base-Base interactions energy: -2134.779 where: short stacking energy: -916.758 Base-Backbone interact. energy: 3.052 local terms energy: -919.810818 where: bonds (distance) C4'-P energy: -162.221 bonds (distance) P-C4' energy: -168.517 flat angles C4'-P-C4' energy: -203.224 flat angles P-C4'-P energy: -134.690 tors. eta vs tors. theta energy: -251.160 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: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -2978.123512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2978.123512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2978.944660 (E_RNA) where: Base-Base interactions energy: -2095.143 where: short stacking energy: -902.537 Base-Backbone interact. energy: -3.593 local terms energy: -880.208457 where: bonds (distance) C4'-P energy: -161.275 bonds (distance) P-C4' energy: -158.106 flat angles C4'-P-C4' energy: -173.881 flat angles P-C4'-P energy: -133.579 tors. eta vs tors. theta energy: -253.368 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: 3, replica: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -2839.043033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2839.043033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2839.412662 (E_RNA) where: Base-Base interactions energy: -1978.267 where: short stacking energy: -845.325 Base-Backbone interact. energy: 5.089 local terms energy: -866.234459 where: bonds (distance) C4'-P energy: -155.247 bonds (distance) P-C4' energy: -149.892 flat angles C4'-P-C4' energy: -184.851 flat angles P-C4'-P energy: -129.433 tors. eta vs tors. theta energy: -246.812 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: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -2741.812260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.812260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.160325 (E_RNA) where: Base-Base interactions energy: -1929.014 where: short stacking energy: -801.260 Base-Backbone interact. energy: -1.128 local terms energy: -812.018605 where: bonds (distance) C4'-P energy: -149.880 bonds (distance) P-C4' energy: -149.266 flat angles C4'-P-C4' energy: -177.555 flat angles P-C4'-P energy: -105.995 tors. eta vs tors. theta energy: -229.323 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: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -2613.337139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.337139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.000657 (E_RNA) where: Base-Base interactions energy: -1810.822 where: short stacking energy: -748.877 Base-Backbone interact. energy: 0.446 local terms energy: -803.625353 where: bonds (distance) C4'-P energy: -139.490 bonds (distance) P-C4' energy: -157.408 flat angles C4'-P-C4' energy: -170.650 flat angles P-C4'-P energy: -116.273 tors. eta vs tors. theta energy: -219.804 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: 404 Temperature: 1.150000 Total energy: -2412.774884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.774884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.472772 (E_RNA) where: Base-Base interactions energy: -1668.273 where: short stacking energy: -714.468 Base-Backbone interact. energy: -1.419 local terms energy: -743.781091 where: bonds (distance) C4'-P energy: -133.968 bonds (distance) P-C4' energy: -161.861 flat angles C4'-P-C4' energy: -173.277 flat angles P-C4'-P energy: -91.526 tors. eta vs tors. theta energy: -183.149 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: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -2206.987509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.987509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.547698 (E_RNA) where: Base-Base interactions energy: -1510.673 where: short stacking energy: -656.318 Base-Backbone interact. energy: -2.435 local terms energy: -694.439439 where: bonds (distance) C4'-P energy: -140.069 bonds (distance) P-C4' energy: -170.026 flat angles C4'-P-C4' energy: -141.785 flat angles P-C4'-P energy: -84.821 tors. eta vs tors. theta energy: -157.738 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: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1732.048720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.048720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.761462 (E_RNA) where: Base-Base interactions energy: -1161.718 where: short stacking energy: -525.862 Base-Backbone interact. energy: -1.813 local terms energy: -569.229776 where: bonds (distance) C4'-P energy: -126.374 bonds (distance) P-C4' energy: -127.608 flat angles C4'-P-C4' energy: -138.806 flat angles P-C4'-P energy: -69.407 tors. eta vs tors. theta energy: -107.034 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: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1589.920551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.920551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.417260 (E_RNA) where: Base-Base interactions energy: -1031.062 where: short stacking energy: -457.226 Base-Backbone interact. energy: -2.858 local terms energy: -556.497302 where: bonds (distance) C4'-P energy: -131.374 bonds (distance) P-C4' energy: -126.429 flat angles C4'-P-C4' energy: -132.757 flat angles P-C4'-P energy: -89.815 tors. eta vs tors. theta energy: -76.122 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: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -1217.292715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.292715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.383527 (E_RNA) where: Base-Base interactions energy: -753.854 where: short stacking energy: -368.997 Base-Backbone interact. energy: -0.758 local terms energy: -463.771397 where: bonds (distance) C4'-P energy: -132.600 bonds (distance) P-C4' energy: -125.114 flat angles C4'-P-C4' energy: -99.386 flat angles P-C4'-P energy: -76.266 tors. eta vs tors. theta energy: -30.405 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -3074.314881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3074.314881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3074.483007 (E_RNA) where: Base-Base interactions energy: -2131.457 where: short stacking energy: -926.203 Base-Backbone interact. energy: -3.600 local terms energy: -939.425479 where: bonds (distance) C4'-P energy: -157.862 bonds (distance) P-C4' energy: -167.770 flat angles C4'-P-C4' energy: -202.062 flat angles P-C4'-P energy: -150.624 tors. eta vs tors. theta energy: -261.107 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: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -2977.757808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2977.757808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2978.225775 (E_RNA) where: Base-Base interactions energy: -2086.984 where: short stacking energy: -910.021 Base-Backbone interact. energy: -2.226 local terms energy: -889.015873 where: bonds (distance) C4'-P energy: -156.885 bonds (distance) P-C4' energy: -164.742 flat angles C4'-P-C4' energy: -183.316 flat angles P-C4'-P energy: -114.316 tors. eta vs tors. theta energy: -269.757 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: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -2819.425543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2819.425543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.074162 (E_RNA) where: Base-Base interactions energy: -1960.137 where: short stacking energy: -846.953 Base-Backbone interact. energy: -4.362 local terms energy: -855.575662 where: bonds (distance) C4'-P energy: -156.773 bonds (distance) P-C4' energy: -146.333 flat angles C4'-P-C4' energy: -185.401 flat angles P-C4'-P energy: -127.496 tors. eta vs tors. theta energy: -239.574 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: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -2709.648163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.648163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.276672 (E_RNA) where: Base-Base interactions energy: -1913.793 where: short stacking energy: -807.011 Base-Backbone interact. energy: -5.149 local terms energy: -791.334823 where: bonds (distance) C4'-P energy: -152.044 bonds (distance) P-C4' energy: -141.108 flat angles C4'-P-C4' energy: -178.048 flat angles P-C4'-P energy: -98.748 tors. eta vs tors. theta energy: -221.387 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: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -2585.248373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.248373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.300088 (E_RNA) where: Base-Base interactions energy: -1786.292 where: short stacking energy: -763.259 Base-Backbone interact. energy: -2.749 local terms energy: -796.258963 where: bonds (distance) C4'-P energy: -142.429 bonds (distance) P-C4' energy: -164.374 flat angles C4'-P-C4' energy: -170.357 flat angles P-C4'-P energy: -107.787 tors. eta vs tors. theta energy: -211.312 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -2368.381363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.381363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.854922 (E_RNA) where: Base-Base interactions energy: -1643.198 where: short stacking energy: -679.573 Base-Backbone interact. energy: -3.066 local terms energy: -722.590741 where: bonds (distance) C4'-P energy: -128.226 bonds (distance) P-C4' energy: -144.316 flat angles C4'-P-C4' energy: -168.165 flat angles P-C4'-P energy: -98.350 tors. eta vs tors. theta energy: -183.534 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: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -2243.724917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.724917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.417008 (E_RNA) where: Base-Base interactions energy: -1517.987 where: short stacking energy: -692.991 Base-Backbone interact. energy: -1.675 local terms energy: -724.754281 where: bonds (distance) C4'-P energy: -141.920 bonds (distance) P-C4' energy: -144.954 flat angles C4'-P-C4' energy: -166.419 flat angles P-C4'-P energy: -90.303 tors. eta vs tors. theta energy: -181.158 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: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1715.001904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.001904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.577754 (E_RNA) where: Base-Base interactions energy: -1127.351 where: short stacking energy: -508.093 Base-Backbone interact. energy: -3.911 local terms energy: -584.316080 where: bonds (distance) C4'-P energy: -145.347 bonds (distance) P-C4' energy: -133.238 flat angles C4'-P-C4' energy: -142.225 flat angles P-C4'-P energy: -83.200 tors. eta vs tors. theta energy: -80.306 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: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -1554.091870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.091870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.914288 (E_RNA) where: Base-Base interactions energy: -986.473 where: short stacking energy: -466.010 Base-Backbone interact. energy: 3.167 local terms energy: -571.607801 where: bonds (distance) C4'-P energy: -137.113 bonds (distance) P-C4' energy: -136.706 flat angles C4'-P-C4' energy: -138.233 flat angles P-C4'-P energy: -83.596 tors. eta vs tors. theta energy: -75.959 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: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -1330.307775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.307775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.732627 (E_RNA) where: Base-Base interactions energy: -802.137 where: short stacking energy: -363.794 Base-Backbone interact. energy: 1.778 local terms energy: -530.374141 where: bonds (distance) C4'-P energy: -138.892 bonds (distance) P-C4' energy: -142.910 flat angles C4'-P-C4' energy: -122.913 flat angles P-C4'-P energy: -67.506 tors. eta vs tors. theta energy: -58.153 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: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -2999.593150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2999.593150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2999.695259 (E_RNA) where: Base-Base interactions energy: -2092.492 where: short stacking energy: -899.023 Base-Backbone interact. energy: -5.416 local terms energy: -901.787181 where: bonds (distance) C4'-P energy: -157.269 bonds (distance) P-C4' energy: -173.326 flat angles C4'-P-C4' energy: -189.917 flat angles P-C4'-P energy: -120.385 tors. eta vs tors. theta energy: -260.891 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -2971.990172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2971.990172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2972.659750 (E_RNA) where: Base-Base interactions energy: -2071.339 where: short stacking energy: -897.632 Base-Backbone interact. energy: -3.506 local terms energy: -897.814445 where: bonds (distance) C4'-P energy: -158.879 bonds (distance) P-C4' energy: -168.859 flat angles C4'-P-C4' energy: -181.860 flat angles P-C4'-P energy: -127.190 tors. eta vs tors. theta energy: -261.027 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -2822.857590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2822.857590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.565443 (E_RNA) where: Base-Base interactions energy: -1956.152 where: short stacking energy: -850.654 Base-Backbone interact. energy: -3.584 local terms energy: -863.829403 where: bonds (distance) C4'-P energy: -155.619 bonds (distance) P-C4' energy: -154.164 flat angles C4'-P-C4' energy: -183.774 flat angles P-C4'-P energy: -126.333 tors. eta vs tors. theta energy: -243.939 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: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -2712.527164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.527164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.944929 (E_RNA) where: Base-Base interactions energy: -1917.055 where: short stacking energy: -825.157 Base-Backbone interact. energy: 3.008 local terms energy: -798.898223 where: bonds (distance) C4'-P energy: -157.685 bonds (distance) P-C4' energy: -136.848 flat angles C4'-P-C4' energy: -170.321 flat angles P-C4'-P energy: -106.021 tors. eta vs tors. theta energy: -228.023 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: 406 Temperature: 1.100000 Total energy: -2585.760702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.760702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.530568 (E_RNA) where: Base-Base interactions energy: -1838.920 where: short stacking energy: -757.052 Base-Backbone interact. energy: -5.247 local terms energy: -742.363196 where: bonds (distance) C4'-P energy: -134.849 bonds (distance) P-C4' energy: -129.529 flat angles C4'-P-C4' energy: -159.871 flat angles P-C4'-P energy: -106.717 tors. eta vs tors. theta energy: -211.398 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: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -2456.865145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.865145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.920163 (E_RNA) where: Base-Base interactions energy: -1729.151 where: short stacking energy: -733.940 Base-Backbone interact. energy: -3.028 local terms energy: -725.740891 where: bonds (distance) C4'-P energy: -143.795 bonds (distance) P-C4' energy: -111.645 flat angles C4'-P-C4' energy: -168.725 flat angles P-C4'-P energy: -110.557 tors. eta vs tors. theta energy: -191.019 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: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -2210.517172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.517172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.029469 (E_RNA) where: Base-Base interactions energy: -1497.291 where: short stacking energy: -634.009 Base-Backbone interact. energy: -0.214 local terms energy: -713.524609 where: bonds (distance) C4'-P energy: -130.645 bonds (distance) P-C4' energy: -148.905 flat angles C4'-P-C4' energy: -158.848 flat angles P-C4'-P energy: -108.013 tors. eta vs tors. theta energy: -167.113 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: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -1826.349099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.349099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.001536 (E_RNA) where: Base-Base interactions energy: -1228.705 where: short stacking energy: -545.787 Base-Backbone interact. energy: 0.962 local terms energy: -599.258058 where: bonds (distance) C4'-P energy: -112.274 bonds (distance) P-C4' energy: -142.786 flat angles C4'-P-C4' energy: -136.777 flat angles P-C4'-P energy: -92.300 tors. eta vs tors. theta energy: -115.121 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: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1571.226570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.226570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.563153 (E_RNA) where: Base-Base interactions energy: -993.905 where: short stacking energy: -452.629 Base-Backbone interact. energy: -0.454 local terms energy: -578.204089 where: bonds (distance) C4'-P energy: -140.589 bonds (distance) P-C4' energy: -144.585 flat angles C4'-P-C4' energy: -114.794 flat angles P-C4'-P energy: -96.067 tors. eta vs tors. theta energy: -82.169 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -1347.836442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.836442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.508113 (E_RNA) where: Base-Base interactions energy: -834.664 where: short stacking energy: -372.067 Base-Backbone interact. energy: 4.408 local terms energy: -518.252481 where: bonds (distance) C4'-P energy: -141.656 bonds (distance) P-C4' energy: -138.820 flat angles C4'-P-C4' energy: -118.146 flat angles P-C4'-P energy: -73.413 tors. eta vs tors. theta energy: -46.217 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: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -3036.486333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3036.486333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3036.977295 (E_RNA) where: Base-Base interactions energy: -2126.009 where: short stacking energy: -903.668 Base-Backbone interact. energy: 0.936 local terms energy: -911.903439 where: bonds (distance) C4'-P energy: -158.249 bonds (distance) P-C4' energy: -177.032 flat angles C4'-P-C4' energy: -196.240 flat angles P-C4'-P energy: -128.567 tors. eta vs tors. theta energy: -251.815 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: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -2959.750332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2959.750332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2960.154376 (E_RNA) where: Base-Base interactions energy: -2085.038 where: short stacking energy: -899.992 Base-Backbone interact. energy: 2.342 local terms energy: -877.457845 where: bonds (distance) C4'-P energy: -162.657 bonds (distance) P-C4' energy: -164.109 flat angles C4'-P-C4' energy: -191.268 flat angles P-C4'-P energy: -114.791 tors. eta vs tors. theta energy: -244.632 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: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -2834.821824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2834.821824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2835.222946 (E_RNA) where: Base-Base interactions energy: -1996.592 where: short stacking energy: -855.675 Base-Backbone interact. energy: -3.409 local terms energy: -835.221237 where: bonds (distance) C4'-P energy: -159.043 bonds (distance) P-C4' energy: -163.077 flat angles C4'-P-C4' energy: -180.991 flat angles P-C4'-P energy: -110.944 tors. eta vs tors. theta energy: -221.167 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: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -2699.979999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.979999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.582887 (E_RNA) where: Base-Base interactions energy: -1883.713 where: short stacking energy: -793.930 Base-Backbone interact. energy: 4.311 local terms energy: -821.180738 where: bonds (distance) C4'-P energy: -160.454 bonds (distance) P-C4' energy: -144.658 flat angles C4'-P-C4' energy: -179.479 flat angles P-C4'-P energy: -118.955 tors. eta vs tors. theta energy: -217.635 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: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -2557.505872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.505872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.829174 (E_RNA) where: Base-Base interactions energy: -1798.799 where: short stacking energy: -770.826 Base-Backbone interact. energy: -3.389 local terms energy: -755.641079 where: bonds (distance) C4'-P energy: -145.042 bonds (distance) P-C4' energy: -150.895 flat angles C4'-P-C4' energy: -172.732 flat angles P-C4'-P energy: -88.992 tors. eta vs tors. theta energy: -197.980 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: 6, replica: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -2443.142980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.142980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.305592 (E_RNA) where: Base-Base interactions energy: -1685.154 where: short stacking energy: -718.034 Base-Backbone interact. energy: -2.206 local terms energy: -756.945153 where: bonds (distance) C4'-P energy: -158.491 bonds (distance) P-C4' energy: -141.091 flat angles C4'-P-C4' energy: -168.549 flat angles P-C4'-P energy: -97.288 tors. eta vs tors. theta energy: -191.527 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: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -2218.078438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.078438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.805548 (E_RNA) where: Base-Base interactions energy: -1511.001 where: short stacking energy: -660.966 Base-Backbone interact. energy: -1.248 local terms energy: -706.556748 where: bonds (distance) C4'-P energy: -134.525 bonds (distance) P-C4' energy: -142.015 flat angles C4'-P-C4' energy: -145.100 flat angles P-C4'-P energy: -116.147 tors. eta vs tors. theta energy: -168.770 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: 8, replica: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1800.148720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.148720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.974384 (E_RNA) where: Base-Base interactions energy: -1209.655 where: short stacking energy: -532.988 Base-Backbone interact. energy: 1.047 local terms energy: -592.365699 where: bonds (distance) C4'-P energy: -133.139 bonds (distance) P-C4' energy: -126.145 flat angles C4'-P-C4' energy: -150.300 flat angles P-C4'-P energy: -80.414 tors. eta vs tors. theta energy: -102.369 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: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1552.364495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.364495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.286482 (E_RNA) where: Base-Base interactions energy: -999.266 where: short stacking energy: -453.000 Base-Backbone interact. energy: 0.862 local terms energy: -554.882696 where: bonds (distance) C4'-P energy: -136.800 bonds (distance) P-C4' energy: -118.236 flat angles C4'-P-C4' energy: -131.451 flat angles P-C4'-P energy: -79.499 tors. eta vs tors. theta energy: -88.897 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: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -1256.840708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.840708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.003494 (E_RNA) where: Base-Base interactions energy: -776.898 where: short stacking energy: -382.096 Base-Backbone interact. energy: 8.999 local terms energy: -490.105104 where: bonds (distance) C4'-P energy: -131.112 bonds (distance) P-C4' energy: -121.844 flat angles C4'-P-C4' energy: -117.978 flat angles P-C4'-P energy: -81.275 tors. eta vs tors. theta energy: -37.897 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: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -3035.990982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3035.990982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3036.048530 (E_RNA) where: Base-Base interactions energy: -2121.633 where: short stacking energy: -906.973 Base-Backbone interact. energy: -4.263 local terms energy: -910.152643 where: bonds (distance) C4'-P energy: -165.822 bonds (distance) P-C4' energy: -170.440 flat angles C4'-P-C4' energy: -190.207 flat angles P-C4'-P energy: -130.597 tors. eta vs tors. theta energy: -253.086 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -3020.901096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3020.901096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3021.167102 (E_RNA) where: Base-Base interactions energy: -2106.698 where: short stacking energy: -930.516 Base-Backbone interact. energy: 1.902 local terms energy: -916.370668 where: bonds (distance) C4'-P energy: -149.967 bonds (distance) P-C4' energy: -172.914 flat angles C4'-P-C4' energy: -197.559 flat angles P-C4'-P energy: -130.936 tors. eta vs tors. theta energy: -264.994 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: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -2845.824179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2845.824179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2846.540591 (E_RNA) where: Base-Base interactions energy: -2000.948 where: short stacking energy: -832.616 Base-Backbone interact. energy: -3.371 local terms energy: -842.221464 where: bonds (distance) C4'-P energy: -142.258 bonds (distance) P-C4' energy: -160.428 flat angles C4'-P-C4' energy: -184.242 flat angles P-C4'-P energy: -125.664 tors. eta vs tors. theta energy: -229.629 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: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -2687.956022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.956022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.460423 (E_RNA) where: Base-Base interactions energy: -1869.485 where: short stacking energy: -786.336 Base-Backbone interact. energy: -1.914 local terms energy: -817.061532 where: bonds (distance) C4'-P energy: -157.176 bonds (distance) P-C4' energy: -153.021 flat angles C4'-P-C4' energy: -183.379 flat angles P-C4'-P energy: -111.158 tors. eta vs tors. theta energy: -212.327 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: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -2550.965063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.965063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.244890 (E_RNA) where: Base-Base interactions energy: -1776.443 where: short stacking energy: -760.608 Base-Backbone interact. energy: 0.267 local terms energy: -775.069131 where: bonds (distance) C4'-P energy: -149.181 bonds (distance) P-C4' energy: -152.614 flat angles C4'-P-C4' energy: -166.494 flat angles P-C4'-P energy: -97.866 tors. eta vs tors. theta energy: -208.915 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: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -2381.418338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.418338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.142264 (E_RNA) where: Base-Base interactions energy: -1635.677 where: short stacking energy: -674.300 Base-Backbone interact. energy: -1.174 local terms energy: -745.291626 where: bonds (distance) C4'-P energy: -150.095 bonds (distance) P-C4' energy: -158.000 flat angles C4'-P-C4' energy: -160.309 flat angles P-C4'-P energy: -107.904 tors. eta vs tors. theta energy: -168.984 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: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -2214.719313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.719313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.277972 (E_RNA) where: Base-Base interactions energy: -1461.242 where: short stacking energy: -640.492 Base-Backbone interact. energy: -3.205 local terms energy: -750.831439 where: bonds (distance) C4'-P energy: -150.637 bonds (distance) P-C4' energy: -141.518 flat angles C4'-P-C4' energy: -161.096 flat angles P-C4'-P energy: -115.122 tors. eta vs tors. theta energy: -182.459 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: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1893.572995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.572995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.952982 (E_RNA) where: Base-Base interactions energy: -1275.247 where: short stacking energy: -549.841 Base-Backbone interact. energy: -2.209 local terms energy: -616.496473 where: bonds (distance) C4'-P energy: -129.968 bonds (distance) P-C4' energy: -139.795 flat angles C4'-P-C4' energy: -126.626 flat angles P-C4'-P energy: -94.422 tors. eta vs tors. theta energy: -125.686 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: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -1569.265568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.265568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.636555 (E_RNA) where: Base-Base interactions energy: -988.192 where: short stacking energy: -431.575 Base-Backbone interact. energy: -2.641 local terms energy: -579.803634 where: bonds (distance) C4'-P energy: -138.150 bonds (distance) P-C4' energy: -137.414 flat angles C4'-P-C4' energy: -158.035 flat angles P-C4'-P energy: -85.320 tors. eta vs tors. theta energy: -60.885 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: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -1280.543893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.543893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.355935 (E_RNA) where: Base-Base interactions energy: -779.405 where: short stacking energy: -357.925 Base-Backbone interact. energy: 0.355 local terms energy: -502.306387 where: bonds (distance) C4'-P energy: -117.525 bonds (distance) P-C4' energy: -125.910 flat angles C4'-P-C4' energy: -122.024 flat angles P-C4'-P energy: -85.496 tors. eta vs tors. theta energy: -51.351 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: 409 Temperature: 0.900000 Total energy: -3026.276069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3026.276069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3026.671575 (E_RNA) where: Base-Base interactions energy: -2114.826 where: short stacking energy: -902.801 Base-Backbone interact. energy: -1.935 local terms energy: -909.911183 where: bonds (distance) C4'-P energy: -151.665 bonds (distance) P-C4' energy: -162.639 flat angles C4'-P-C4' energy: -187.836 flat angles P-C4'-P energy: -140.887 tors. eta vs tors. theta energy: -266.884 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: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -3005.893407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3005.893407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3006.263363 (E_RNA) where: Base-Base interactions energy: -2070.017 where: short stacking energy: -922.710 Base-Backbone interact. energy: -3.262 local terms energy: -932.984079 where: bonds (distance) C4'-P energy: -161.856 bonds (distance) P-C4' energy: -174.635 flat angles C4'-P-C4' energy: -206.429 flat angles P-C4'-P energy: -131.816 tors. eta vs tors. theta energy: -258.249 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: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -2841.498473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2841.498473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.751460 (E_RNA) where: Base-Base interactions energy: -1993.529 where: short stacking energy: -826.346 Base-Backbone interact. energy: -4.361 local terms energy: -843.861409 where: bonds (distance) C4'-P energy: -156.206 bonds (distance) P-C4' energy: -146.618 flat angles C4'-P-C4' energy: -181.516 flat angles P-C4'-P energy: -125.448 tors. eta vs tors. theta energy: -234.074 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -2741.870740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.870740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.587446 (E_RNA) where: Base-Base interactions energy: -1914.966 where: short stacking energy: -822.247 Base-Backbone interact. energy: -2.519 local terms energy: -825.102604 where: bonds (distance) C4'-P energy: -156.885 bonds (distance) P-C4' energy: -160.158 flat angles C4'-P-C4' energy: -177.073 flat angles P-C4'-P energy: -109.363 tors. eta vs tors. theta energy: -221.624 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: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -2553.032512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.032512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.908718 (E_RNA) where: Base-Base interactions energy: -1776.479 where: short stacking energy: -761.144 Base-Backbone interact. energy: -3.627 local terms energy: -773.802669 where: bonds (distance) C4'-P energy: -135.265 bonds (distance) P-C4' energy: -148.679 flat angles C4'-P-C4' energy: -165.260 flat angles P-C4'-P energy: -114.150 tors. eta vs tors. theta energy: -210.450 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: 409 Temperature: 1.150000 Total energy: -2347.567946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.567946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.529894 (E_RNA) where: Base-Base interactions energy: -1600.053 where: short stacking energy: -722.187 Base-Backbone interact. energy: -1.343 local terms energy: -747.134146 where: bonds (distance) C4'-P energy: -141.801 bonds (distance) P-C4' energy: -151.644 flat angles C4'-P-C4' energy: -167.010 flat angles P-C4'-P energy: -101.781 tors. eta vs tors. theta energy: -184.898 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: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -2221.111727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.111727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.078793 (E_RNA) where: Base-Base interactions energy: -1537.389 where: short stacking energy: -625.547 Base-Backbone interact. energy: -0.730 local terms energy: -683.960300 where: bonds (distance) C4'-P energy: -140.270 bonds (distance) P-C4' energy: -135.089 flat angles C4'-P-C4' energy: -171.441 flat angles P-C4'-P energy: -88.055 tors. eta vs tors. theta energy: -149.106 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: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1861.497241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.497241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.217331 (E_RNA) where: Base-Base interactions energy: -1232.358 where: short stacking energy: -518.043 Base-Backbone interact. energy: -4.112 local terms energy: -625.747164 where: bonds (distance) C4'-P energy: -125.415 bonds (distance) P-C4' energy: -143.811 flat angles C4'-P-C4' energy: -141.137 flat angles P-C4'-P energy: -103.518 tors. eta vs tors. theta energy: -111.866 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: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -1647.511004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.511004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.451546 (E_RNA) where: Base-Base interactions energy: -1032.671 where: short stacking energy: -506.592 Base-Backbone interact. energy: 7.405 local terms energy: -623.186244 where: bonds (distance) C4'-P energy: -141.359 bonds (distance) P-C4' energy: -146.812 flat angles C4'-P-C4' energy: -141.064 flat angles P-C4'-P energy: -92.808 tors. eta vs tors. theta energy: -101.143 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: 10, replica: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -1217.045744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.045744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.184051 (E_RNA) where: Base-Base interactions energy: -709.332 where: short stacking energy: -356.854 Base-Backbone interact. energy: -1.914 local terms energy: -506.938783 where: bonds (distance) C4'-P energy: -129.738 bonds (distance) P-C4' energy: -135.966 flat angles C4'-P-C4' energy: -118.452 flat angles P-C4'-P energy: -80.815 tors. eta vs tors. theta energy: -41.968 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: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -3008.083902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3008.083902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3008.554469 (E_RNA) where: Base-Base interactions energy: -2104.399 where: short stacking energy: -894.743 Base-Backbone interact. energy: -1.790 local terms energy: -902.365451 where: bonds (distance) C4'-P energy: -161.810 bonds (distance) P-C4' energy: -157.636 flat angles C4'-P-C4' energy: -196.983 flat angles P-C4'-P energy: -130.934 tors. eta vs tors. theta energy: -255.002 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: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -2964.047284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2964.047284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2964.440834 (E_RNA) where: Base-Base interactions energy: -2082.942 where: short stacking energy: -904.893 Base-Backbone interact. energy: 3.007 local terms energy: -884.505252 where: bonds (distance) C4'-P energy: -154.049 bonds (distance) P-C4' energy: -171.039 flat angles C4'-P-C4' energy: -174.540 flat angles P-C4'-P energy: -139.182 tors. eta vs tors. theta energy: -245.696 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: 3, replica: 9 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -2835.577060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2835.577060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2836.049237 (E_RNA) where: Base-Base interactions energy: -1991.886 where: short stacking energy: -855.697 Base-Backbone interact. energy: -4.254 local terms energy: -839.908866 where: bonds (distance) C4'-P energy: -153.223 bonds (distance) P-C4' energy: -153.770 flat angles C4'-P-C4' energy: -185.152 flat angles P-C4'-P energy: -112.633 tors. eta vs tors. theta energy: -235.132 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: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -2717.519911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.519911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.839775 (E_RNA) where: Base-Base interactions energy: -1913.701 where: short stacking energy: -786.940 Base-Backbone interact. energy: 3.378 local terms energy: -807.516870 where: bonds (distance) C4'-P energy: -145.535 bonds (distance) P-C4' energy: -151.834 flat angles C4'-P-C4' energy: -170.121 flat angles P-C4'-P energy: -124.490 tors. eta vs tors. theta energy: -215.536 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: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -2571.192353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.192353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.063073 (E_RNA) where: Base-Base interactions energy: -1774.450 where: short stacking energy: -762.695 Base-Backbone interact. energy: -2.454 local terms energy: -795.159098 where: bonds (distance) C4'-P energy: -144.171 bonds (distance) P-C4' energy: -137.664 flat angles C4'-P-C4' energy: -184.752 flat angles P-C4'-P energy: -105.355 tors. eta vs tors. theta energy: -223.218 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: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -2293.868482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.868482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.246586 (E_RNA) where: Base-Base interactions energy: -1563.024 where: short stacking energy: -711.726 Base-Backbone interact. energy: 0.670 local terms energy: -731.892404 where: bonds (distance) C4'-P energy: -135.051 bonds (distance) P-C4' energy: -150.071 flat angles C4'-P-C4' energy: -162.196 flat angles P-C4'-P energy: -94.607 tors. eta vs tors. theta energy: -189.968 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: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -2147.630437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.630437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.013320 (E_RNA) where: Base-Base interactions energy: -1439.369 where: short stacking energy: -610.621 Base-Backbone interact. energy: 2.423 local terms energy: -711.067276 where: bonds (distance) C4'-P energy: -150.821 bonds (distance) P-C4' energy: -155.191 flat angles C4'-P-C4' energy: -162.803 flat angles P-C4'-P energy: -93.847 tors. eta vs tors. theta energy: -148.404 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: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1915.946962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.946962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.503357 (E_RNA) where: Base-Base interactions energy: -1292.594 where: short stacking energy: -546.342 Base-Backbone interact. energy: -3.294 local terms energy: -621.615698 where: bonds (distance) C4'-P energy: -140.410 bonds (distance) P-C4' energy: -118.658 flat angles C4'-P-C4' energy: -158.294 flat angles P-C4'-P energy: -104.376 tors. eta vs tors. theta energy: -99.877 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1617.386233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.386233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.388129 (E_RNA) where: Base-Base interactions energy: -1013.439 where: short stacking energy: -464.662 Base-Backbone interact. energy: 0.412 local terms energy: -605.361026 where: bonds (distance) C4'-P energy: -130.369 bonds (distance) P-C4' energy: -151.094 flat angles C4'-P-C4' energy: -139.492 flat angles P-C4'-P energy: -93.311 tors. eta vs tors. theta energy: -91.095 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: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -1227.680253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.680253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.171170 (E_RNA) where: Base-Base interactions energy: -727.257 where: short stacking energy: -368.454 Base-Backbone interact. energy: 5.255 local terms energy: -506.168820 where: bonds (distance) C4'-P energy: -103.039 bonds (distance) P-C4' energy: -153.134 flat angles C4'-P-C4' energy: -135.741 flat angles P-C4'-P energy: -66.286 tors. eta vs tors. theta energy: -47.969 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: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -3030.881434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3030.881434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3031.107083 (E_RNA) where: Base-Base interactions energy: -2130.708 where: short stacking energy: -876.288 Base-Backbone interact. energy: -3.955 local terms energy: -896.443808 where: bonds (distance) C4'-P energy: -163.788 bonds (distance) P-C4' energy: -156.600 flat angles C4'-P-C4' energy: -198.759 flat angles P-C4'-P energy: -123.957 tors. eta vs tors. theta energy: -253.339 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: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -2999.993582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2999.993582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3000.427803 (E_RNA) where: Base-Base interactions energy: -2087.932 where: short stacking energy: -922.670 Base-Backbone interact. energy: 3.877 local terms energy: -916.372894 where: bonds (distance) C4'-P energy: -175.028 bonds (distance) P-C4' energy: -172.592 flat angles C4'-P-C4' energy: -192.783 flat angles P-C4'-P energy: -129.182 tors. eta vs tors. theta energy: -246.788 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: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -2855.089030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2855.089030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2855.510374 (E_RNA) where: Base-Base interactions energy: -2012.849 where: short stacking energy: -829.217 Base-Backbone interact. energy: -2.682 local terms energy: -839.979338 where: bonds (distance) C4'-P energy: -141.640 bonds (distance) P-C4' energy: -162.287 flat angles C4'-P-C4' energy: -180.175 flat angles P-C4'-P energy: -125.622 tors. eta vs tors. theta energy: -230.255 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: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -2684.705235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.705235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.114075 (E_RNA) where: Base-Base interactions energy: -1885.850 where: short stacking energy: -797.091 Base-Backbone interact. energy: -1.272 local terms energy: -797.991687 where: bonds (distance) C4'-P energy: -138.364 bonds (distance) P-C4' energy: -131.988 flat angles C4'-P-C4' energy: -176.693 flat angles P-C4'-P energy: -121.113 tors. eta vs tors. theta energy: -229.835 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -2557.569042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.569042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.201649 (E_RNA) where: Base-Base interactions energy: -1763.311 where: short stacking energy: -750.365 Base-Backbone interact. energy: -4.737 local terms energy: -790.153361 where: bonds (distance) C4'-P energy: -136.061 bonds (distance) P-C4' energy: -160.788 flat angles C4'-P-C4' energy: -176.234 flat angles P-C4'-P energy: -108.009 tors. eta vs tors. theta energy: -209.060 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: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -2307.393168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.393168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.705974 (E_RNA) where: Base-Base interactions energy: -1606.845 where: short stacking energy: -738.121 Base-Backbone interact. energy: -1.100 local terms energy: -700.761633 where: bonds (distance) C4'-P energy: -137.251 bonds (distance) P-C4' energy: -144.060 flat angles C4'-P-C4' energy: -129.944 flat angles P-C4'-P energy: -91.298 tors. eta vs tors. theta energy: -198.208 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -2099.328449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.328449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.859906 (E_RNA) where: Base-Base interactions energy: -1425.803 where: short stacking energy: -620.669 Base-Backbone interact. energy: -1.367 local terms energy: -673.689774 where: bonds (distance) C4'-P energy: -132.829 bonds (distance) P-C4' energy: -159.051 flat angles C4'-P-C4' energy: -152.984 flat angles P-C4'-P energy: -81.983 tors. eta vs tors. theta energy: -146.843 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: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1908.874126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.874126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.935498 (E_RNA) where: Base-Base interactions energy: -1290.734 where: short stacking energy: -570.609 Base-Backbone interact. energy: -5.407 local terms energy: -613.794433 where: bonds (distance) C4'-P energy: -110.506 bonds (distance) P-C4' energy: -129.656 flat angles C4'-P-C4' energy: -153.892 flat angles P-C4'-P energy: -91.653 tors. eta vs tors. theta energy: -128.087 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: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -1624.395482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.395482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.929546 (E_RNA) where: Base-Base interactions energy: -1026.921 where: short stacking energy: -502.301 Base-Backbone interact. energy: -2.236 local terms energy: -595.772353 where: bonds (distance) C4'-P energy: -140.762 bonds (distance) P-C4' energy: -114.688 flat angles C4'-P-C4' energy: -134.984 flat angles P-C4'-P energy: -76.610 tors. eta vs tors. theta energy: -128.728 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: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -1233.156167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.156167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.123118 (E_RNA) where: Base-Base interactions energy: -739.709 where: short stacking energy: -378.038 Base-Backbone interact. energy: 9.630 local terms energy: -504.044937 where: bonds (distance) C4'-P energy: -125.051 bonds (distance) P-C4' energy: -156.922 flat angles C4'-P-C4' energy: -134.891 flat angles P-C4'-P energy: -57.802 tors. eta vs tors. theta energy: -29.378 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: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -3043.666112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3043.666112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3043.783305 (E_RNA) where: Base-Base interactions energy: -2137.917 where: short stacking energy: -900.214 Base-Backbone interact. energy: -4.665 local terms energy: -901.200994 where: bonds (distance) C4'-P energy: -155.124 bonds (distance) P-C4' energy: -178.587 flat angles C4'-P-C4' energy: -192.232 flat angles P-C4'-P energy: -118.376 tors. eta vs tors. theta energy: -256.882 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -2975.466768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2975.466768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2976.361857 (E_RNA) where: Base-Base interactions energy: -2097.361 where: short stacking energy: -907.662 Base-Backbone interact. energy: -1.578 local terms energy: -877.423414 where: bonds (distance) C4'-P energy: -159.333 bonds (distance) P-C4' energy: -163.149 flat angles C4'-P-C4' energy: -186.728 flat angles P-C4'-P energy: -116.318 tors. eta vs tors. theta energy: -251.897 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: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -2862.253773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2862.253773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2862.702195 (E_RNA) where: Base-Base interactions energy: -2003.171 where: short stacking energy: -859.328 Base-Backbone interact. energy: -2.531 local terms energy: -857.000314 where: bonds (distance) C4'-P energy: -143.720 bonds (distance) P-C4' energy: -161.006 flat angles C4'-P-C4' energy: -179.220 flat angles P-C4'-P energy: -129.507 tors. eta vs tors. theta energy: -243.547 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: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -2675.781624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.781624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.017085 (E_RNA) where: Base-Base interactions energy: -1916.346 where: short stacking energy: -764.058 Base-Backbone interact. energy: 2.414 local terms energy: -762.085744 where: bonds (distance) C4'-P energy: -132.586 bonds (distance) P-C4' energy: -142.097 flat angles C4'-P-C4' energy: -179.806 flat angles P-C4'-P energy: -113.946 tors. eta vs tors. theta energy: -193.650 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: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -2565.688928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.688928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.211435 (E_RNA) where: Base-Base interactions energy: -1780.917 where: short stacking energy: -772.365 Base-Backbone interact. energy: -0.930 local terms energy: -785.364142 where: bonds (distance) C4'-P energy: -131.871 bonds (distance) P-C4' energy: -146.187 flat angles C4'-P-C4' energy: -160.800 flat angles P-C4'-P energy: -117.320 tors. eta vs tors. theta energy: -229.187 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -2287.997493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.997493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.932712 (E_RNA) where: Base-Base interactions energy: -1563.691 where: short stacking energy: -703.619 Base-Backbone interact. energy: -1.773 local terms energy: -723.468569 where: bonds (distance) C4'-P energy: -151.012 bonds (distance) P-C4' energy: -141.900 flat angles C4'-P-C4' energy: -163.695 flat angles P-C4'-P energy: -94.663 tors. eta vs tors. theta energy: -172.199 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: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -2078.822320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.822320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.603991 (E_RNA) where: Base-Base interactions energy: -1422.136 where: short stacking energy: -603.096 Base-Backbone interact. energy: -2.425 local terms energy: -655.043288 where: bonds (distance) C4'-P energy: -121.929 bonds (distance) P-C4' energy: -144.015 flat angles C4'-P-C4' energy: -152.446 flat angles P-C4'-P energy: -87.936 tors. eta vs tors. theta energy: -148.717 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: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1855.604077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.604077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.447528 (E_RNA) where: Base-Base interactions energy: -1239.262 where: short stacking energy: -551.890 Base-Backbone interact. energy: 4.840 local terms energy: -622.025470 where: bonds (distance) C4'-P energy: -130.797 bonds (distance) P-C4' energy: -134.202 flat angles C4'-P-C4' energy: -163.039 flat angles P-C4'-P energy: -95.015 tors. eta vs tors. theta energy: -98.972 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: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -1587.562678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.562678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.831703 (E_RNA) where: Base-Base interactions energy: -1036.673 where: short stacking energy: -480.569 Base-Backbone interact. energy: -4.645 local terms energy: -546.512817 where: bonds (distance) C4'-P energy: -121.766 bonds (distance) P-C4' energy: -132.261 flat angles C4'-P-C4' energy: -148.153 flat angles P-C4'-P energy: -67.351 tors. eta vs tors. theta energy: -76.981 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: 10, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1228.509718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.509718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.367891 (E_RNA) where: Base-Base interactions energy: -732.153 where: short stacking energy: -346.322 Base-Backbone interact. energy: 4.690 local terms energy: -501.904714 where: bonds (distance) C4'-P energy: -126.089 bonds (distance) P-C4' energy: -162.697 flat angles C4'-P-C4' energy: -136.271 flat angles P-C4'-P energy: -56.074 tors. eta vs tors. theta energy: -20.774 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: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -3021.702577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3021.702577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3021.787855 (E_RNA) where: Base-Base interactions energy: -2112.562 where: short stacking energy: -926.629 Base-Backbone interact. energy: -4.324 local terms energy: -904.901349 where: bonds (distance) C4'-P energy: -163.974 bonds (distance) P-C4' energy: -179.151 flat angles C4'-P-C4' energy: -190.415 flat angles P-C4'-P energy: -113.393 tors. eta vs tors. theta energy: -257.969 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: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -2983.374281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2983.374281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2984.120335 (E_RNA) where: Base-Base interactions energy: -2080.608 where: short stacking energy: -933.409 Base-Backbone interact. energy: -2.475 local terms energy: -901.037780 where: bonds (distance) C4'-P energy: -148.724 bonds (distance) P-C4' energy: -148.670 flat angles C4'-P-C4' energy: -203.281 flat angles P-C4'-P energy: -139.790 tors. eta vs tors. theta energy: -260.573 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: 3, replica: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -2900.704468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2900.704468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2901.078964 (E_RNA) where: Base-Base interactions energy: -2030.915 where: short stacking energy: -889.131 Base-Backbone interact. energy: -1.530 local terms energy: -868.633737 where: bonds (distance) C4'-P energy: -148.477 bonds (distance) P-C4' energy: -145.729 flat angles C4'-P-C4' energy: -186.936 flat angles P-C4'-P energy: -127.267 tors. eta vs tors. theta energy: -260.224 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: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -2724.677136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.677136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.116785 (E_RNA) where: Base-Base interactions energy: -1919.506 where: short stacking energy: -825.233 Base-Backbone interact. energy: -7.073 local terms energy: -798.537790 where: bonds (distance) C4'-P energy: -139.865 bonds (distance) P-C4' energy: -146.510 flat angles C4'-P-C4' energy: -169.101 flat angles P-C4'-P energy: -104.035 tors. eta vs tors. theta energy: -239.027 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: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -2604.322620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.322620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.599121 (E_RNA) where: Base-Base interactions energy: -1822.365 where: short stacking energy: -780.979 Base-Backbone interact. energy: -3.253 local terms energy: -778.981277 where: bonds (distance) C4'-P energy: -130.223 bonds (distance) P-C4' energy: -147.002 flat angles C4'-P-C4' energy: -169.248 flat angles P-C4'-P energy: -107.100 tors. eta vs tors. theta energy: -225.408 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: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -2336.655260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.655260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.109723 (E_RNA) where: Base-Base interactions energy: -1582.678 where: short stacking energy: -698.887 Base-Backbone interact. energy: -3.778 local terms energy: -750.653229 where: bonds (distance) C4'-P energy: -138.170 bonds (distance) P-C4' energy: -157.771 flat angles C4'-P-C4' energy: -157.708 flat angles P-C4'-P energy: -105.739 tors. eta vs tors. theta energy: -191.265 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: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -2074.578710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.578710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.726063 (E_RNA) where: Base-Base interactions energy: -1408.797 where: short stacking energy: -606.116 Base-Backbone interact. energy: 0.181 local terms energy: -667.110352 where: bonds (distance) C4'-P energy: -131.780 bonds (distance) P-C4' energy: -161.615 flat angles C4'-P-C4' energy: -158.158 flat angles P-C4'-P energy: -71.043 tors. eta vs tors. theta energy: -144.514 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1910.746049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.746049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.052563 (E_RNA) where: Base-Base interactions energy: -1302.147 where: short stacking energy: -589.391 Base-Backbone interact. energy: -3.394 local terms energy: -606.512009 where: bonds (distance) C4'-P energy: -128.999 bonds (distance) P-C4' energy: -121.673 flat angles C4'-P-C4' energy: -139.386 flat angles P-C4'-P energy: -84.275 tors. eta vs tors. theta energy: -132.180 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: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -1630.963548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.963548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.633490 (E_RNA) where: Base-Base interactions energy: -1042.452 where: short stacking energy: -457.371 Base-Backbone interact. energy: 1.418 local terms energy: -590.598900 where: bonds (distance) C4'-P energy: -113.832 bonds (distance) P-C4' energy: -144.068 flat angles C4'-P-C4' energy: -137.742 flat angles P-C4'-P energy: -95.560 tors. eta vs tors. theta energy: -99.397 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -1232.477730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.477730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.125914 (E_RNA) where: Base-Base interactions energy: -754.283 where: short stacking energy: -374.773 Base-Backbone interact. energy: 7.347 local terms energy: -487.189566 where: bonds (distance) C4'-P energy: -101.606 bonds (distance) P-C4' energy: -139.824 flat angles C4'-P-C4' energy: -142.319 flat angles P-C4'-P energy: -69.847 tors. eta vs tors. theta energy: -33.594 Dist. restrs. and SS energy: 1.648 (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: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -3008.341913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3008.341913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3008.560808 (E_RNA) where: Base-Base interactions energy: -2102.341 where: short stacking energy: -908.857 Base-Backbone interact. energy: -1.380 local terms energy: -904.840132 where: bonds (distance) C4'-P energy: -156.167 bonds (distance) P-C4' energy: -165.493 flat angles C4'-P-C4' energy: -192.543 flat angles P-C4'-P energy: -128.937 tors. eta vs tors. theta energy: -261.700 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: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -3000.263881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3000.263881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3000.977840 (E_RNA) where: Base-Base interactions energy: -2087.895 where: short stacking energy: -938.369 Base-Backbone interact. energy: -2.701 local terms energy: -910.381315 where: bonds (distance) C4'-P energy: -156.651 bonds (distance) P-C4' energy: -146.709 flat angles C4'-P-C4' energy: -205.932 flat angles P-C4'-P energy: -136.817 tors. eta vs tors. theta energy: -264.272 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: 3, replica: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -2900.095048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2900.095048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2900.302748 (E_RNA) where: Base-Base interactions energy: -2032.599 where: short stacking energy: -862.603 Base-Backbone interact. energy: -1.801 local terms energy: -865.902489 where: bonds (distance) C4'-P energy: -142.259 bonds (distance) P-C4' energy: -165.151 flat angles C4'-P-C4' energy: -186.452 flat angles P-C4'-P energy: -116.368 tors. eta vs tors. theta energy: -255.673 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: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -2678.796709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.796709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.645262 (E_RNA) where: Base-Base interactions energy: -1897.688 where: short stacking energy: -805.092 Base-Backbone interact. energy: -1.912 local terms energy: -780.045155 where: bonds (distance) C4'-P energy: -131.871 bonds (distance) P-C4' energy: -159.402 flat angles C4'-P-C4' energy: -169.568 flat angles P-C4'-P energy: -103.513 tors. eta vs tors. theta energy: -215.691 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: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -2555.082656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.082656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.339889 (E_RNA) where: Base-Base interactions energy: -1763.071 where: short stacking energy: -755.358 Base-Backbone interact. energy: -2.208 local terms energy: -790.061165 where: bonds (distance) C4'-P energy: -144.163 bonds (distance) P-C4' energy: -145.561 flat angles C4'-P-C4' energy: -170.083 flat angles P-C4'-P energy: -121.402 tors. eta vs tors. theta energy: -208.853 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: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -2307.943815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.943815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.182894 (E_RNA) where: Base-Base interactions energy: -1580.225 where: short stacking energy: -696.750 Base-Backbone interact. energy: -1.305 local terms energy: -727.652540 where: bonds (distance) C4'-P energy: -133.707 bonds (distance) P-C4' energy: -154.986 flat angles C4'-P-C4' energy: -149.966 flat angles P-C4'-P energy: -93.994 tors. eta vs tors. theta energy: -195.000 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -2066.047347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.047347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.231050 (E_RNA) where: Base-Base interactions energy: -1425.244 where: short stacking energy: -613.161 Base-Backbone interact. energy: 5.992 local terms energy: -648.979145 where: bonds (distance) C4'-P energy: -123.728 bonds (distance) P-C4' energy: -132.148 flat angles C4'-P-C4' energy: -165.055 flat angles P-C4'-P energy: -104.820 tors. eta vs tors. theta energy: -123.227 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1838.002389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.002389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.317987 (E_RNA) where: Base-Base interactions energy: -1250.644 where: short stacking energy: -582.498 Base-Backbone interact. energy: 1.258 local terms energy: -588.932423 where: bonds (distance) C4'-P energy: -121.307 bonds (distance) P-C4' energy: -130.540 flat angles C4'-P-C4' energy: -155.604 flat angles P-C4'-P energy: -82.041 tors. eta vs tors. theta energy: -99.441 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -1625.896488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.896488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.691125 (E_RNA) where: Base-Base interactions energy: -1067.359 where: short stacking energy: -491.640 Base-Backbone interact. energy: -0.738 local terms energy: -558.593851 where: bonds (distance) C4'-P energy: -113.927 bonds (distance) P-C4' energy: -136.312 flat angles C4'-P-C4' energy: -126.651 flat angles P-C4'-P energy: -85.454 tors. eta vs tors. theta energy: -96.249 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: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1235.284175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.284175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.115853 (E_RNA) where: Base-Base interactions energy: -761.687 where: short stacking energy: -370.888 Base-Backbone interact. energy: 3.205 local terms energy: -477.634351 where: bonds (distance) C4'-P energy: -112.239 bonds (distance) P-C4' energy: -131.613 flat angles C4'-P-C4' energy: -121.662 flat angles P-C4'-P energy: -77.434 tors. eta vs tors. theta energy: -34.687 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: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -3023.582368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3023.582368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3024.137774 (E_RNA) where: Base-Base interactions energy: -2098.186 where: short stacking energy: -894.538 Base-Backbone interact. energy: -3.855 local terms energy: -922.096974 where: bonds (distance) C4'-P energy: -162.188 bonds (distance) P-C4' energy: -182.682 flat angles C4'-P-C4' energy: -191.676 flat angles P-C4'-P energy: -133.125 tors. eta vs tors. theta energy: -252.426 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: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -3006.586164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3006.586164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3006.760726 (E_RNA) where: Base-Base interactions energy: -2090.183 where: short stacking energy: -913.789 Base-Backbone interact. energy: -3.602 local terms energy: -912.976208 where: bonds (distance) C4'-P energy: -164.590 bonds (distance) P-C4' energy: -160.436 flat angles C4'-P-C4' energy: -189.301 flat angles P-C4'-P energy: -141.873 tors. eta vs tors. theta energy: -256.776 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: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -2874.284481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2874.284481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2874.659569 (E_RNA) where: Base-Base interactions energy: -2016.498 where: short stacking energy: -847.233 Base-Backbone interact. energy: 1.357 local terms energy: -859.518514 where: bonds (distance) C4'-P energy: -152.779 bonds (distance) P-C4' energy: -151.601 flat angles C4'-P-C4' energy: -190.411 flat angles P-C4'-P energy: -131.503 tors. eta vs tors. theta energy: -233.225 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: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -2682.727524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.727524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.341387 (E_RNA) where: Base-Base interactions energy: -1892.298 where: short stacking energy: -801.762 Base-Backbone interact. energy: -0.531 local terms energy: -790.512118 where: bonds (distance) C4'-P energy: -132.630 bonds (distance) P-C4' energy: -157.706 flat angles C4'-P-C4' energy: -169.054 flat angles P-C4'-P energy: -116.948 tors. eta vs tors. theta energy: -214.174 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: 415 Temperature: 1.100000 Total energy: -2575.498865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.498865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.896012 (E_RNA) where: Base-Base interactions energy: -1807.928 where: short stacking energy: -779.272 Base-Backbone interact. energy: 1.696 local terms energy: -769.664063 where: bonds (distance) C4'-P energy: -137.719 bonds (distance) P-C4' energy: -142.869 flat angles C4'-P-C4' energy: -164.254 flat angles P-C4'-P energy: -108.410 tors. eta vs tors. theta energy: -216.412 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: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -2368.569630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.569630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.101690 (E_RNA) where: Base-Base interactions energy: -1623.408 where: short stacking energy: -733.784 Base-Backbone interact. energy: -1.046 local terms energy: -744.647578 where: bonds (distance) C4'-P energy: -141.893 bonds (distance) P-C4' energy: -129.548 flat angles C4'-P-C4' energy: -179.900 flat angles P-C4'-P energy: -92.767 tors. eta vs tors. theta energy: -200.539 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: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -2082.369455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.369455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.814301 (E_RNA) where: Base-Base interactions energy: -1439.464 where: short stacking energy: -594.414 Base-Backbone interact. energy: -5.964 local terms energy: -638.386133 where: bonds (distance) C4'-P energy: -115.056 bonds (distance) P-C4' energy: -139.708 flat angles C4'-P-C4' energy: -167.941 flat angles P-C4'-P energy: -85.029 tors. eta vs tors. theta energy: -130.651 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1843.320227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.320227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.359789 (E_RNA) where: Base-Base interactions energy: -1218.557 where: short stacking energy: -515.413 Base-Backbone interact. energy: -2.418 local terms energy: -623.384481 where: bonds (distance) C4'-P energy: -124.104 bonds (distance) P-C4' energy: -156.668 flat angles C4'-P-C4' energy: -143.655 flat angles P-C4'-P energy: -89.554 tors. eta vs tors. theta energy: -109.403 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: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1678.694728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.694728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.493214 (E_RNA) where: Base-Base interactions energy: -1121.586 where: short stacking energy: -466.992 Base-Backbone interact. energy: -0.476 local terms energy: -557.431331 where: bonds (distance) C4'-P energy: -118.153 bonds (distance) P-C4' energy: -135.876 flat angles C4'-P-C4' energy: -128.367 flat angles P-C4'-P energy: -78.239 tors. eta vs tors. theta energy: -96.795 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: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -1244.796545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.796545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.367895 (E_RNA) where: Base-Base interactions energy: -715.699 where: short stacking energy: -351.830 Base-Backbone interact. energy: -0.739 local terms energy: -529.930119 where: bonds (distance) C4'-P energy: -155.763 bonds (distance) P-C4' energy: -134.653 flat angles C4'-P-C4' energy: -128.928 flat angles P-C4'-P energy: -65.760 tors. eta vs tors. theta energy: -44.826 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -3024.405291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3024.405291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3024.697431 (E_RNA) where: Base-Base interactions energy: -2133.622 where: short stacking energy: -895.336 Base-Backbone interact. energy: -3.859 local terms energy: -887.215866 where: bonds (distance) C4'-P energy: -164.047 bonds (distance) P-C4' energy: -171.894 flat angles C4'-P-C4' energy: -184.359 flat angles P-C4'-P energy: -117.840 tors. eta vs tors. theta energy: -249.076 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: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -2964.045460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2964.045460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2964.524447 (E_RNA) where: Base-Base interactions energy: -2068.676 where: short stacking energy: -913.345 Base-Backbone interact. energy: -2.322 local terms energy: -893.526832 where: bonds (distance) C4'-P energy: -148.174 bonds (distance) P-C4' energy: -173.297 flat angles C4'-P-C4' energy: -186.496 flat angles P-C4'-P energy: -128.368 tors. eta vs tors. theta energy: -257.192 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: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -2897.369383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2897.369383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2897.817960 (E_RNA) where: Base-Base interactions energy: -2045.046 where: short stacking energy: -868.191 Base-Backbone interact. energy: -4.764 local terms energy: -848.007659 where: bonds (distance) C4'-P energy: -152.132 bonds (distance) P-C4' energy: -139.583 flat angles C4'-P-C4' energy: -191.867 flat angles P-C4'-P energy: -112.269 tors. eta vs tors. theta energy: -252.156 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: 1 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -2693.528796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.528796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.768374 (E_RNA) where: Base-Base interactions energy: -1882.601 where: short stacking energy: -794.584 Base-Backbone interact. energy: 2.586 local terms energy: -813.752925 where: bonds (distance) C4'-P energy: -165.163 bonds (distance) P-C4' energy: -161.939 flat angles C4'-P-C4' energy: -178.357 flat angles P-C4'-P energy: -107.495 tors. eta vs tors. theta energy: -200.799 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: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -2594.097505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.097505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.412239 (E_RNA) where: Base-Base interactions energy: -1774.044 where: short stacking energy: -752.801 Base-Backbone interact. energy: -2.083 local terms energy: -818.285319 where: bonds (distance) C4'-P energy: -155.163 bonds (distance) P-C4' energy: -145.616 flat angles C4'-P-C4' energy: -174.005 flat angles P-C4'-P energy: -123.723 tors. eta vs tors. theta energy: -219.777 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: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -2359.873043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.873043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.378245 (E_RNA) where: Base-Base interactions energy: -1612.315 where: short stacking energy: -694.337 Base-Backbone interact. energy: 1.090 local terms energy: -749.153143 where: bonds (distance) C4'-P energy: -141.975 bonds (distance) P-C4' energy: -147.934 flat angles C4'-P-C4' energy: -173.822 flat angles P-C4'-P energy: -100.880 tors. eta vs tors. theta energy: -184.542 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: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -2065.168403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.168403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.630614 (E_RNA) where: Base-Base interactions energy: -1392.953 where: short stacking energy: -601.987 Base-Backbone interact. energy: -3.421 local terms energy: -669.256306 where: bonds (distance) C4'-P energy: -129.555 bonds (distance) P-C4' energy: -141.552 flat angles C4'-P-C4' energy: -150.786 flat angles P-C4'-P energy: -92.683 tors. eta vs tors. theta energy: -154.681 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: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1884.947065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.947065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.594989 (E_RNA) where: Base-Base interactions energy: -1255.528 where: short stacking energy: -543.801 Base-Backbone interact. energy: -2.173 local terms energy: -627.893653 where: bonds (distance) C4'-P energy: -132.716 bonds (distance) P-C4' energy: -162.648 flat angles C4'-P-C4' energy: -132.296 flat angles P-C4'-P energy: -78.748 tors. eta vs tors. theta energy: -121.486 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: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -1586.454837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.454837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.394315 (E_RNA) where: Base-Base interactions energy: -1076.456 where: short stacking energy: -498.577 Base-Backbone interact. energy: 3.002 local terms energy: -513.941144 where: bonds (distance) C4'-P energy: -114.623 bonds (distance) P-C4' energy: -103.435 flat angles C4'-P-C4' energy: -119.847 flat angles P-C4'-P energy: -90.250 tors. eta vs tors. theta energy: -85.787 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: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1227.823828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.823828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.492005 (E_RNA) where: Base-Base interactions energy: -718.317 where: short stacking energy: -340.122 Base-Backbone interact. energy: 1.086 local terms energy: -511.261137 where: bonds (distance) C4'-P energy: -122.248 bonds (distance) P-C4' energy: -144.952 flat angles C4'-P-C4' energy: -141.801 flat angles P-C4'-P energy: -62.741 tors. eta vs tors. theta energy: -39.519 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: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -3062.788534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3062.788534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3063.265406 (E_RNA) where: Base-Base interactions energy: -2130.889 where: short stacking energy: -879.907 Base-Backbone interact. energy: -5.485 local terms energy: -926.890985 where: bonds (distance) C4'-P energy: -185.922 bonds (distance) P-C4' energy: -156.642 flat angles C4'-P-C4' energy: -196.916 flat angles P-C4'-P energy: -130.303 tors. eta vs tors. theta energy: -257.108 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: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -2972.948078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2972.948078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2973.503439 (E_RNA) where: Base-Base interactions energy: -2070.784 where: short stacking energy: -884.285 Base-Backbone interact. energy: -2.557 local terms energy: -900.162066 where: bonds (distance) C4'-P energy: -153.676 bonds (distance) P-C4' energy: -170.811 flat angles C4'-P-C4' energy: -192.181 flat angles P-C4'-P energy: -129.847 tors. eta vs tors. theta energy: -253.648 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: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -2957.044515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2957.044515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2957.731477 (E_RNA) where: Base-Base interactions energy: -2037.474 where: short stacking energy: -880.958 Base-Backbone interact. energy: -2.199 local terms energy: -918.057983 where: bonds (distance) C4'-P energy: -176.107 bonds (distance) P-C4' energy: -161.004 flat angles C4'-P-C4' energy: -186.225 flat angles P-C4'-P energy: -131.009 tors. eta vs tors. theta energy: -263.713 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: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -2689.109639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.109639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.852559 (E_RNA) where: Base-Base interactions energy: -1859.371 where: short stacking energy: -793.613 Base-Backbone interact. energy: -2.740 local terms energy: -827.741518 where: bonds (distance) C4'-P energy: -151.941 bonds (distance) P-C4' energy: -163.093 flat angles C4'-P-C4' energy: -166.658 flat angles P-C4'-P energy: -115.525 tors. eta vs tors. theta energy: -230.526 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: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -2651.048888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.048888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.325533 (E_RNA) where: Base-Base interactions energy: -1847.310 where: short stacking energy: -766.826 Base-Backbone interact. energy: -1.911 local terms energy: -804.104815 where: bonds (distance) C4'-P energy: -151.950 bonds (distance) P-C4' energy: -155.580 flat angles C4'-P-C4' energy: -172.741 flat angles P-C4'-P energy: -107.458 tors. eta vs tors. theta energy: -216.377 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -2369.342305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.342305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.472625 (E_RNA) where: Base-Base interactions energy: -1591.077 where: short stacking energy: -724.758 Base-Backbone interact. energy: -3.526 local terms energy: -774.869845 where: bonds (distance) C4'-P energy: -143.155 bonds (distance) P-C4' energy: -143.734 flat angles C4'-P-C4' energy: -173.930 flat angles P-C4'-P energy: -110.203 tors. eta vs tors. theta energy: -203.849 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: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -2117.908371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.908371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.960043 (E_RNA) where: Base-Base interactions energy: -1459.440 where: short stacking energy: -630.272 Base-Backbone interact. energy: -3.337 local terms energy: -658.182514 where: bonds (distance) C4'-P energy: -139.494 bonds (distance) P-C4' energy: -122.654 flat angles C4'-P-C4' energy: -150.961 flat angles P-C4'-P energy: -101.099 tors. eta vs tors. theta energy: -143.975 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1859.510031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.510031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.841973 (E_RNA) where: Base-Base interactions energy: -1248.414 where: short stacking energy: -537.324 Base-Backbone interact. energy: -1.795 local terms energy: -610.633381 where: bonds (distance) C4'-P energy: -146.792 bonds (distance) P-C4' energy: -137.204 flat angles C4'-P-C4' energy: -143.384 flat angles P-C4'-P energy: -90.292 tors. eta vs tors. theta energy: -92.962 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1537.106714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.106714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.619447 (E_RNA) where: Base-Base interactions energy: -966.599 where: short stacking energy: -475.400 Base-Backbone interact. energy: 0.075 local terms energy: -571.094667 where: bonds (distance) C4'-P energy: -128.151 bonds (distance) P-C4' energy: -146.201 flat angles C4'-P-C4' energy: -118.390 flat angles P-C4'-P energy: -87.252 tors. eta vs tors. theta energy: -91.100 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: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1261.748058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.748058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.785051 (E_RNA) where: Base-Base interactions energy: -754.733 where: short stacking energy: -369.205 Base-Backbone interact. energy: 2.562 local terms energy: -510.614709 where: bonds (distance) C4'-P energy: -128.018 bonds (distance) P-C4' energy: -131.573 flat angles C4'-P-C4' energy: -117.171 flat angles P-C4'-P energy: -83.541 tors. eta vs tors. theta energy: -50.312 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: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -3033.556246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3033.556246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3034.133718 (E_RNA) where: Base-Base interactions energy: -2121.619 where: short stacking energy: -902.158 Base-Backbone interact. energy: -4.036 local terms energy: -908.478675 where: bonds (distance) C4'-P energy: -144.856 bonds (distance) P-C4' energy: -167.818 flat angles C4'-P-C4' energy: -199.166 flat angles P-C4'-P energy: -137.431 tors. eta vs tors. theta energy: -259.207 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: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -3009.760979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3009.760979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3010.012662 (E_RNA) where: Base-Base interactions energy: -2097.852 where: short stacking energy: -920.147 Base-Backbone interact. energy: -3.095 local terms energy: -909.065620 where: bonds (distance) C4'-P energy: -154.330 bonds (distance) P-C4' energy: -169.327 flat angles C4'-P-C4' energy: -202.064 flat angles P-C4'-P energy: -128.405 tors. eta vs tors. theta energy: -254.940 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: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -2943.256876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2943.256876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2943.527246 (E_RNA) where: Base-Base interactions energy: -2040.849 where: short stacking energy: -858.696 Base-Backbone interact. energy: -1.790 local terms energy: -900.888491 where: bonds (distance) C4'-P energy: -140.139 bonds (distance) P-C4' energy: -176.213 flat angles C4'-P-C4' energy: -188.166 flat angles P-C4'-P energy: -131.812 tors. eta vs tors. theta energy: -264.559 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: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -2711.663844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.663844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.565499 (E_RNA) where: Base-Base interactions energy: -1868.880 where: short stacking energy: -818.040 Base-Backbone interact. energy: 2.098 local terms energy: -845.782998 where: bonds (distance) C4'-P energy: -156.977 bonds (distance) P-C4' energy: -164.461 flat angles C4'-P-C4' energy: -178.093 flat angles P-C4'-P energy: -111.289 tors. eta vs tors. theta energy: -234.963 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: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -2670.621817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.621817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.861397 (E_RNA) where: Base-Base interactions energy: -1864.379 where: short stacking energy: -766.606 Base-Backbone interact. energy: -4.088 local terms energy: -802.394613 where: bonds (distance) C4'-P energy: -132.721 bonds (distance) P-C4' energy: -159.643 flat angles C4'-P-C4' energy: -170.472 flat angles P-C4'-P energy: -115.450 tors. eta vs tors. theta energy: -224.108 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: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -2299.148566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.148566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.649506 (E_RNA) where: Base-Base interactions energy: -1578.127 where: short stacking energy: -702.193 Base-Backbone interact. energy: 4.428 local terms energy: -725.950320 where: bonds (distance) C4'-P energy: -131.688 bonds (distance) P-C4' energy: -157.499 flat angles C4'-P-C4' energy: -154.782 flat angles P-C4'-P energy: -100.717 tors. eta vs tors. theta energy: -181.265 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: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -2148.221070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.221070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.928093 (E_RNA) where: Base-Base interactions energy: -1481.347 where: short stacking energy: -608.596 Base-Backbone interact. energy: 1.431 local terms energy: -670.011979 where: bonds (distance) C4'-P energy: -125.825 bonds (distance) P-C4' energy: -133.746 flat angles C4'-P-C4' energy: -171.840 flat angles P-C4'-P energy: -97.459 tors. eta vs tors. theta energy: -141.143 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1920.649172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.649172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.605909 (E_RNA) where: Base-Base interactions energy: -1270.098 where: short stacking energy: -546.329 Base-Backbone interact. energy: -2.637 local terms energy: -648.870192 where: bonds (distance) C4'-P energy: -150.089 bonds (distance) P-C4' energy: -151.874 flat angles C4'-P-C4' energy: -136.444 flat angles P-C4'-P energy: -86.397 tors. eta vs tors. theta energy: -124.066 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: 9, replica: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1480.831167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.831167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.965840 (E_RNA) where: Base-Base interactions energy: -919.826 where: short stacking energy: -451.155 Base-Backbone interact. energy: -4.392 local terms energy: -560.747460 where: bonds (distance) C4'-P energy: -131.538 bonds (distance) P-C4' energy: -151.703 flat angles C4'-P-C4' energy: -122.314 flat angles P-C4'-P energy: -69.414 tors. eta vs tors. theta energy: -85.778 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1246.069866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.069866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.231324 (E_RNA) where: Base-Base interactions energy: -759.630 where: short stacking energy: -346.781 Base-Backbone interact. energy: 1.804 local terms energy: -490.405806 where: bonds (distance) C4'-P energy: -128.726 bonds (distance) P-C4' energy: -136.616 flat angles C4'-P-C4' energy: -138.767 flat angles P-C4'-P energy: -65.792 tors. eta vs tors. theta energy: -20.505 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -2984.091541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2984.091541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2984.542313 (E_RNA) where: Base-Base interactions energy: -2078.767 where: short stacking energy: -903.127 Base-Backbone interact. energy: -6.908 local terms energy: -898.867733 where: bonds (distance) C4'-P energy: -148.856 bonds (distance) P-C4' energy: -176.325 flat angles C4'-P-C4' energy: -187.912 flat angles P-C4'-P energy: -126.947 tors. eta vs tors. theta energy: -258.828 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: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -2990.383643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2990.383643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2990.881245 (E_RNA) where: Base-Base interactions energy: -2091.663 where: short stacking energy: -908.755 Base-Backbone interact. energy: -4.187 local terms energy: -895.031668 where: bonds (distance) C4'-P energy: -154.567 bonds (distance) P-C4' energy: -155.581 flat angles C4'-P-C4' energy: -198.337 flat angles P-C4'-P energy: -128.347 tors. eta vs tors. theta energy: -258.200 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: 3, replica: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -2936.765357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2936.765357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2938.601822 (E_RNA) where: Base-Base interactions energy: -2058.677 where: short stacking energy: -882.426 Base-Backbone interact. energy: -4.509 local terms energy: -875.415502 where: bonds (distance) C4'-P energy: -158.436 bonds (distance) P-C4' energy: -155.233 flat angles C4'-P-C4' energy: -179.617 flat angles P-C4'-P energy: -114.780 tors. eta vs tors. theta energy: -267.349 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -2700.202362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.202362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.878777 (E_RNA) where: Base-Base interactions energy: -1891.110 where: short stacking energy: -793.121 Base-Backbone interact. energy: 1.215 local terms energy: -810.983730 where: bonds (distance) C4'-P energy: -161.184 bonds (distance) P-C4' energy: -147.399 flat angles C4'-P-C4' energy: -168.750 flat angles P-C4'-P energy: -109.643 tors. eta vs tors. theta energy: -224.006 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: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -2621.748798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.748798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.358090 (E_RNA) where: Base-Base interactions energy: -1823.932 where: short stacking energy: -771.707 Base-Backbone interact. energy: -1.537 local terms energy: -796.889144 where: bonds (distance) C4'-P energy: -142.792 bonds (distance) P-C4' energy: -149.931 flat angles C4'-P-C4' energy: -169.743 flat angles P-C4'-P energy: -115.982 tors. eta vs tors. theta energy: -218.442 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: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -2350.001525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.001525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.441586 (E_RNA) where: Base-Base interactions energy: -1599.913 where: short stacking energy: -696.760 Base-Backbone interact. energy: -0.988 local terms energy: -749.540284 where: bonds (distance) C4'-P energy: -141.843 bonds (distance) P-C4' energy: -153.750 flat angles C4'-P-C4' energy: -160.321 flat angles P-C4'-P energy: -98.165 tors. eta vs tors. theta energy: -195.462 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: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -2222.371084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.371084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.416141 (E_RNA) where: Base-Base interactions energy: -1537.386 where: short stacking energy: -664.966 Base-Backbone interact. energy: -0.832 local terms energy: -686.198442 where: bonds (distance) C4'-P energy: -141.250 bonds (distance) P-C4' energy: -141.030 flat angles C4'-P-C4' energy: -141.417 flat angles P-C4'-P energy: -89.174 tors. eta vs tors. theta energy: -173.327 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1983.269634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.269634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.808020 (E_RNA) where: Base-Base interactions energy: -1331.086 where: short stacking energy: -574.254 Base-Backbone interact. energy: -0.889 local terms energy: -651.833344 where: bonds (distance) C4'-P energy: -138.879 bonds (distance) P-C4' energy: -140.653 flat angles C4'-P-C4' energy: -154.759 flat angles P-C4'-P energy: -95.223 tors. eta vs tors. theta energy: -122.318 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: 419 Temperature: 1.300000 Total energy: -1562.108606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.108606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.248302 (E_RNA) where: Base-Base interactions energy: -1022.741 where: short stacking energy: -467.624 Base-Backbone interact. energy: 1.089 local terms energy: -541.596667 where: bonds (distance) C4'-P energy: -118.863 bonds (distance) P-C4' energy: -140.478 flat angles C4'-P-C4' energy: -118.556 flat angles P-C4'-P energy: -69.542 tors. eta vs tors. theta energy: -94.158 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -1312.406437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.406437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.454251 (E_RNA) where: Base-Base interactions energy: -824.692 where: short stacking energy: -403.834 Base-Backbone interact. energy: 4.624 local terms energy: -493.386280 where: bonds (distance) C4'-P energy: -122.254 bonds (distance) P-C4' energy: -135.884 flat angles C4'-P-C4' energy: -119.137 flat angles P-C4'-P energy: -63.687 tors. eta vs tors. theta energy: -52.424 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: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -3068.857980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3068.857980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3069.148984 (E_RNA) where: Base-Base interactions energy: -2135.681 where: short stacking energy: -937.375 Base-Backbone interact. energy: -4.942 local terms energy: -928.525203 where: bonds (distance) C4'-P energy: -161.549 bonds (distance) P-C4' energy: -166.194 flat angles C4'-P-C4' energy: -204.600 flat angles P-C4'-P energy: -122.310 tors. eta vs tors. theta energy: -273.871 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: 420 Temperature: 0.950000 Total energy: -2947.450950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2947.450950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2948.055880 (E_RNA) where: Base-Base interactions energy: -2061.702 where: short stacking energy: -866.198 Base-Backbone interact. energy: -1.529 local terms energy: -884.824572 where: bonds (distance) C4'-P energy: -163.079 bonds (distance) P-C4' energy: -166.610 flat angles C4'-P-C4' energy: -183.281 flat angles P-C4'-P energy: -127.524 tors. eta vs tors. theta energy: -244.330 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: 3, replica: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -2940.628746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2940.628746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2941.135165 (E_RNA) where: Base-Base interactions energy: -2074.420 where: short stacking energy: -880.941 Base-Backbone interact. energy: -1.827 local terms energy: -864.888151 where: bonds (distance) C4'-P energy: -139.516 bonds (distance) P-C4' energy: -152.012 flat angles C4'-P-C4' energy: -188.263 flat angles P-C4'-P energy: -130.523 tors. eta vs tors. theta energy: -254.574 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: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -2761.638657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.638657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.812823 (E_RNA) where: Base-Base interactions energy: -1926.871 where: short stacking energy: -813.565 Base-Backbone interact. energy: -2.986 local terms energy: -831.955602 where: bonds (distance) C4'-P energy: -151.730 bonds (distance) P-C4' energy: -158.913 flat angles C4'-P-C4' energy: -172.845 flat angles P-C4'-P energy: -118.717 tors. eta vs tors. theta energy: -229.751 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: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -2583.782193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.782193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.104083 (E_RNA) where: Base-Base interactions energy: -1787.268 where: short stacking energy: -761.493 Base-Backbone interact. energy: -2.245 local terms energy: -794.590845 where: bonds (distance) C4'-P energy: -155.164 bonds (distance) P-C4' energy: -155.416 flat angles C4'-P-C4' energy: -160.372 flat angles P-C4'-P energy: -115.792 tors. eta vs tors. theta energy: -207.846 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: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -2406.702516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.702516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.320564 (E_RNA) where: Base-Base interactions energy: -1649.273 where: short stacking energy: -730.050 Base-Backbone interact. energy: -0.758 local terms energy: -757.289359 where: bonds (distance) C4'-P energy: -150.087 bonds (distance) P-C4' energy: -149.060 flat angles C4'-P-C4' energy: -156.641 flat angles P-C4'-P energy: -104.803 tors. eta vs tors. theta energy: -196.699 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: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -2260.500284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.500284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.468487 (E_RNA) where: Base-Base interactions energy: -1572.974 where: short stacking energy: -669.580 Base-Backbone interact. energy: -3.857 local terms energy: -684.637529 where: bonds (distance) C4'-P energy: -125.782 bonds (distance) P-C4' energy: -132.755 flat angles C4'-P-C4' energy: -164.213 flat angles P-C4'-P energy: -96.264 tors. eta vs tors. theta energy: -165.623 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: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1882.715331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.715331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.031333 (E_RNA) where: Base-Base interactions energy: -1244.977 where: short stacking energy: -519.453 Base-Backbone interact. energy: 0.851 local terms energy: -638.905933 where: bonds (distance) C4'-P energy: -113.773 bonds (distance) P-C4' energy: -146.191 flat angles C4'-P-C4' energy: -167.833 flat angles P-C4'-P energy: -97.167 tors. eta vs tors. theta energy: -113.941 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1589.810346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.810346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.840595 (E_RNA) where: Base-Base interactions energy: -976.387 where: short stacking energy: -438.088 Base-Backbone interact. energy: -0.466 local terms energy: -613.987722 where: bonds (distance) C4'-P energy: -134.933 bonds (distance) P-C4' energy: -148.211 flat angles C4'-P-C4' energy: -148.857 flat angles P-C4'-P energy: -87.594 tors. eta vs tors. theta energy: -94.392 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: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -1273.735135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.735135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.549049 (E_RNA) where: Base-Base interactions energy: -766.656 where: short stacking energy: -388.468 Base-Backbone interact. energy: -2.057 local terms energy: -506.835874 where: bonds (distance) C4'-P energy: -127.421 bonds (distance) P-C4' energy: -148.079 flat angles C4'-P-C4' energy: -97.124 flat angles P-C4'-P energy: -73.218 tors. eta vs tors. theta energy: -60.994 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: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -3059.432650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3059.432650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3060.221327 (E_RNA) where: Base-Base interactions energy: -2141.700 where: short stacking energy: -947.176 Base-Backbone interact. energy: -2.117 local terms energy: -916.404402 where: bonds (distance) C4'-P energy: -166.206 bonds (distance) P-C4' energy: -166.308 flat angles C4'-P-C4' energy: -183.965 flat angles P-C4'-P energy: -145.133 tors. eta vs tors. theta energy: -254.793 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: 2, replica: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -2986.625588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2986.625588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2987.173154 (E_RNA) where: Base-Base interactions energy: -2092.949 where: short stacking energy: -883.034 Base-Backbone interact. energy: -4.399 local terms energy: -889.825154 where: bonds (distance) C4'-P energy: -157.060 bonds (distance) P-C4' energy: -163.441 flat angles C4'-P-C4' energy: -192.762 flat angles P-C4'-P energy: -116.901 tors. eta vs tors. theta energy: -259.660 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: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -2882.045528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2882.045528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2882.582922 (E_RNA) where: Base-Base interactions energy: -2026.539 where: short stacking energy: -835.756 Base-Backbone interact. energy: -1.507 local terms energy: -854.536731 where: bonds (distance) C4'-P energy: -163.208 bonds (distance) P-C4' energy: -148.953 flat angles C4'-P-C4' energy: -186.787 flat angles P-C4'-P energy: -120.573 tors. eta vs tors. theta energy: -235.016 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: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -2783.418731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.418731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.077951 (E_RNA) where: Base-Base interactions energy: -1942.467 where: short stacking energy: -815.590 Base-Backbone interact. energy: -0.861 local terms energy: -840.750445 where: bonds (distance) C4'-P energy: -134.730 bonds (distance) P-C4' energy: -164.401 flat angles C4'-P-C4' energy: -194.331 flat angles P-C4'-P energy: -130.767 tors. eta vs tors. theta energy: -216.522 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: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -2583.840083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.840083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.130503 (E_RNA) where: Base-Base interactions energy: -1781.505 where: short stacking energy: -759.075 Base-Backbone interact. energy: -4.684 local terms energy: -797.941207 where: bonds (distance) C4'-P energy: -143.010 bonds (distance) P-C4' energy: -143.488 flat angles C4'-P-C4' energy: -176.499 flat angles P-C4'-P energy: -124.147 tors. eta vs tors. theta energy: -210.797 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: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -2378.818272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.818272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.369849 (E_RNA) where: Base-Base interactions energy: -1627.817 where: short stacking energy: -704.712 Base-Backbone interact. energy: 1.620 local terms energy: -753.172977 where: bonds (distance) C4'-P energy: -133.844 bonds (distance) P-C4' energy: -136.128 flat angles C4'-P-C4' energy: -168.814 flat angles P-C4'-P energy: -114.207 tors. eta vs tors. theta energy: -200.181 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: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -2115.600130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.600130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.675470 (E_RNA) where: Base-Base interactions energy: -1445.957 where: short stacking energy: -636.337 Base-Backbone interact. energy: 1.200 local terms energy: -671.919048 where: bonds (distance) C4'-P energy: -146.729 bonds (distance) P-C4' energy: -148.408 flat angles C4'-P-C4' energy: -149.956 flat angles P-C4'-P energy: -79.926 tors. eta vs tors. theta energy: -146.900 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: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1811.788714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.788714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.258704 (E_RNA) where: Base-Base interactions energy: -1198.899 where: short stacking energy: -530.979 Base-Backbone interact. energy: -2.365 local terms energy: -611.994548 where: bonds (distance) C4'-P energy: -119.878 bonds (distance) P-C4' energy: -154.978 flat angles C4'-P-C4' energy: -130.329 flat angles P-C4'-P energy: -102.515 tors. eta vs tors. theta energy: -104.294 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -1520.343600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.343600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.242009 (E_RNA) where: Base-Base interactions energy: -950.615 where: short stacking energy: -449.412 Base-Backbone interact. energy: -2.032 local terms energy: -568.595381 where: bonds (distance) C4'-P energy: -148.648 bonds (distance) P-C4' energy: -131.372 flat angles C4'-P-C4' energy: -126.727 flat angles P-C4'-P energy: -86.798 tors. eta vs tors. theta energy: -75.050 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: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1234.291544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.291544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.070762 (E_RNA) where: Base-Base interactions energy: -774.729 where: short stacking energy: -368.699 Base-Backbone interact. energy: 6.798 local terms energy: -467.140062 where: bonds (distance) C4'-P energy: -114.988 bonds (distance) P-C4' energy: -122.186 flat angles C4'-P-C4' energy: -112.357 flat angles P-C4'-P energy: -74.196 tors. eta vs tors. theta energy: -43.414 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: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -3041.076577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3041.076577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3041.773783 (E_RNA) where: Base-Base interactions energy: -2114.284 where: short stacking energy: -907.290 Base-Backbone interact. energy: -0.066 local terms energy: -927.424035 where: bonds (distance) C4'-P energy: -171.720 bonds (distance) P-C4' energy: -175.953 flat angles C4'-P-C4' energy: -189.667 flat angles P-C4'-P energy: -121.458 tors. eta vs tors. theta energy: -268.626 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: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -3000.962670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3000.962670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3001.110920 (E_RNA) where: Base-Base interactions energy: -2088.540 where: short stacking energy: -907.791 Base-Backbone interact. energy: -0.779 local terms energy: -911.791900 where: bonds (distance) C4'-P energy: -166.671 bonds (distance) P-C4' energy: -149.773 flat angles C4'-P-C4' energy: -195.235 flat angles P-C4'-P energy: -141.192 tors. eta vs tors. theta energy: -258.920 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: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -2854.462781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2854.462781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.590683 (E_RNA) where: Base-Base interactions energy: -2031.617 where: short stacking energy: -841.026 Base-Backbone interact. energy: 0.866 local terms energy: -823.838713 where: bonds (distance) C4'-P energy: -152.413 bonds (distance) P-C4' energy: -155.934 flat angles C4'-P-C4' energy: -181.625 flat angles P-C4'-P energy: -101.628 tors. eta vs tors. theta energy: -232.237 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -2671.782594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.782594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.881506 (E_RNA) where: Base-Base interactions energy: -1871.996 where: short stacking energy: -781.355 Base-Backbone interact. energy: -1.949 local terms energy: -797.936154 where: bonds (distance) C4'-P energy: -141.284 bonds (distance) P-C4' energy: -160.747 flat angles C4'-P-C4' energy: -168.117 flat angles P-C4'-P energy: -116.059 tors. eta vs tors. theta energy: -211.728 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: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -2586.121560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.121560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.065742 (E_RNA) where: Base-Base interactions energy: -1776.597 where: short stacking energy: -771.873 Base-Backbone interact. energy: -2.951 local terms energy: -807.517695 where: bonds (distance) C4'-P energy: -145.310 bonds (distance) P-C4' energy: -162.997 flat angles C4'-P-C4' energy: -179.663 flat angles P-C4'-P energy: -114.152 tors. eta vs tors. theta energy: -205.396 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: 422 Temperature: 1.150000 Total energy: -2410.031064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.031064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.894112 (E_RNA) where: Base-Base interactions energy: -1649.884 where: short stacking energy: -710.993 Base-Backbone interact. energy: -3.697 local terms energy: -757.313310 where: bonds (distance) C4'-P energy: -121.217 bonds (distance) P-C4' energy: -143.542 flat angles C4'-P-C4' energy: -175.025 flat angles P-C4'-P energy: -111.072 tors. eta vs tors. theta energy: -206.457 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: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -2126.133174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.133174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.177240 (E_RNA) where: Base-Base interactions energy: -1442.103 where: short stacking energy: -632.377 Base-Backbone interact. energy: -3.772 local terms energy: -681.302238 where: bonds (distance) C4'-P energy: -143.018 bonds (distance) P-C4' energy: -127.604 flat angles C4'-P-C4' energy: -165.233 flat angles P-C4'-P energy: -97.162 tors. eta vs tors. theta energy: -148.286 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: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1853.772203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.772203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.955448 (E_RNA) where: Base-Base interactions energy: -1221.019 where: short stacking energy: -538.682 Base-Backbone interact. energy: -2.439 local terms energy: -630.497241 where: bonds (distance) C4'-P energy: -148.011 bonds (distance) P-C4' energy: -116.163 flat angles C4'-P-C4' energy: -128.762 flat angles P-C4'-P energy: -105.433 tors. eta vs tors. theta energy: -132.128 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: 9, replica: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -1528.127890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.127890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.757527 (E_RNA) where: Base-Base interactions energy: -963.794 where: short stacking energy: -450.688 Base-Backbone interact. energy: 0.598 local terms energy: -565.561159 where: bonds (distance) C4'-P energy: -131.591 bonds (distance) P-C4' energy: -138.981 flat angles C4'-P-C4' energy: -143.100 flat angles P-C4'-P energy: -88.103 tors. eta vs tors. theta energy: -63.786 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: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1223.100103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.100103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.692031 (E_RNA) where: Base-Base interactions energy: -752.564 where: short stacking energy: -371.877 Base-Backbone interact. energy: 5.083 local terms energy: -476.210901 where: bonds (distance) C4'-P energy: -122.234 bonds (distance) P-C4' energy: -137.255 flat angles C4'-P-C4' energy: -121.704 flat angles P-C4'-P energy: -58.992 tors. eta vs tors. theta energy: -36.026 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: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -3075.275942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3075.275942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3075.573581 (E_RNA) where: Base-Base interactions energy: -2153.768 where: short stacking energy: -892.748 Base-Backbone interact. energy: -3.893 local terms energy: -917.912738 where: bonds (distance) C4'-P energy: -172.525 bonds (distance) P-C4' energy: -172.683 flat angles C4'-P-C4' energy: -186.183 flat angles P-C4'-P energy: -136.956 tors. eta vs tors. theta energy: -249.566 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: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -2977.863216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2977.863216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2978.681791 (E_RNA) where: Base-Base interactions energy: -2091.551 where: short stacking energy: -911.090 Base-Backbone interact. energy: -3.024 local terms energy: -884.107582 where: bonds (distance) C4'-P energy: -155.900 bonds (distance) P-C4' energy: -154.139 flat angles C4'-P-C4' energy: -192.360 flat angles P-C4'-P energy: -127.889 tors. eta vs tors. theta energy: -253.819 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: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -2838.566472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2838.566472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2839.078723 (E_RNA) where: Base-Base interactions energy: -1982.289 where: short stacking energy: -814.895 Base-Backbone interact. energy: -3.522 local terms energy: -853.267367 where: bonds (distance) C4'-P energy: -150.487 bonds (distance) P-C4' energy: -163.670 flat angles C4'-P-C4' energy: -174.794 flat angles P-C4'-P energy: -134.180 tors. eta vs tors. theta energy: -230.137 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: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -2667.455155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.455155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.770833 (E_RNA) where: Base-Base interactions energy: -1878.866 where: short stacking energy: -784.559 Base-Backbone interact. energy: -3.089 local terms energy: -785.816598 where: bonds (distance) C4'-P energy: -144.198 bonds (distance) P-C4' energy: -144.692 flat angles C4'-P-C4' energy: -173.848 flat angles P-C4'-P energy: -109.183 tors. eta vs tors. theta energy: -213.896 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -2623.983278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.983278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.334659 (E_RNA) where: Base-Base interactions energy: -1826.436 where: short stacking energy: -782.687 Base-Backbone interact. energy: 1.679 local terms energy: -799.577439 where: bonds (distance) C4'-P energy: -137.881 bonds (distance) P-C4' energy: -143.707 flat angles C4'-P-C4' energy: -166.149 flat angles P-C4'-P energy: -118.337 tors. eta vs tors. theta energy: -233.503 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: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -2376.255772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.255772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.190009 (E_RNA) where: Base-Base interactions energy: -1636.577 where: short stacking energy: -707.477 Base-Backbone interact. energy: -1.048 local terms energy: -739.565774 where: bonds (distance) C4'-P energy: -121.942 bonds (distance) P-C4' energy: -138.597 flat angles C4'-P-C4' energy: -167.440 flat angles P-C4'-P energy: -111.955 tors. eta vs tors. theta energy: -199.633 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: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -2129.611159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.611159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.106579 (E_RNA) where: Base-Base interactions energy: -1440.144 where: short stacking energy: -614.130 Base-Backbone interact. energy: -0.338 local terms energy: -690.624663 where: bonds (distance) C4'-P energy: -136.199 bonds (distance) P-C4' energy: -152.611 flat angles C4'-P-C4' energy: -163.466 flat angles P-C4'-P energy: -86.234 tors. eta vs tors. theta energy: -152.115 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: 423 Temperature: 1.250000 Total energy: -1842.061696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.061696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.641517 (E_RNA) where: Base-Base interactions energy: -1236.010 where: short stacking energy: -545.672 Base-Backbone interact. energy: -3.185 local terms energy: -604.446261 where: bonds (distance) C4'-P energy: -141.200 bonds (distance) P-C4' energy: -148.598 flat angles C4'-P-C4' energy: -124.990 flat angles P-C4'-P energy: -74.404 tors. eta vs tors. theta energy: -115.254 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -1507.733138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.733138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.111173 (E_RNA) where: Base-Base interactions energy: -954.938 where: short stacking energy: -426.901 Base-Backbone interact. energy: -0.119 local terms energy: -553.053965 where: bonds (distance) C4'-P energy: -124.901 bonds (distance) P-C4' energy: -134.982 flat angles C4'-P-C4' energy: -132.738 flat angles P-C4'-P energy: -74.092 tors. eta vs tors. theta energy: -86.341 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: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -1276.083117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.083117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.961713 (E_RNA) where: Base-Base interactions energy: -780.655 where: short stacking energy: -370.742 Base-Backbone interact. energy: 2.603 local terms energy: -498.910323 where: bonds (distance) C4'-P energy: -143.232 bonds (distance) P-C4' energy: -131.126 flat angles C4'-P-C4' energy: -114.552 flat angles P-C4'-P energy: -80.197 tors. eta vs tors. theta energy: -29.803 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: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -3067.303443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3067.303443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3067.607003 (E_RNA) where: Base-Base interactions energy: -2129.112 where: short stacking energy: -912.993 Base-Backbone interact. energy: -2.210 local terms energy: -936.284504 where: bonds (distance) C4'-P energy: -183.445 bonds (distance) P-C4' energy: -152.949 flat angles C4'-P-C4' energy: -200.263 flat angles P-C4'-P energy: -131.712 tors. eta vs tors. theta energy: -267.916 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: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -2965.194402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2965.194402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2965.357929 (E_RNA) where: Base-Base interactions energy: -2052.635 where: short stacking energy: -899.414 Base-Backbone interact. energy: 1.184 local terms energy: -913.906928 where: bonds (distance) C4'-P energy: -143.311 bonds (distance) P-C4' energy: -167.712 flat angles C4'-P-C4' energy: -202.010 flat angles P-C4'-P energy: -150.458 tors. eta vs tors. theta energy: -250.415 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: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -2858.929547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2858.929547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2859.179026 (E_RNA) where: Base-Base interactions energy: -2000.666 where: short stacking energy: -833.456 Base-Backbone interact. energy: -1.360 local terms energy: -857.152996 where: bonds (distance) C4'-P energy: -147.401 bonds (distance) P-C4' energy: -173.746 flat angles C4'-P-C4' energy: -179.337 flat angles P-C4'-P energy: -116.524 tors. eta vs tors. theta energy: -240.145 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: 4, replica: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -2686.810716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.810716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.119747 (E_RNA) where: Base-Base interactions energy: -1914.984 where: short stacking energy: -797.138 Base-Backbone interact. energy: -1.712 local terms energy: -770.424449 where: bonds (distance) C4'-P energy: -136.750 bonds (distance) P-C4' energy: -145.652 flat angles C4'-P-C4' energy: -170.026 flat angles P-C4'-P energy: -101.162 tors. eta vs tors. theta energy: -216.836 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: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -2620.426219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.426219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.210325 (E_RNA) where: Base-Base interactions energy: -1797.281 where: short stacking energy: -782.787 Base-Backbone interact. energy: -0.351 local terms energy: -823.578905 where: bonds (distance) C4'-P energy: -148.526 bonds (distance) P-C4' energy: -150.911 flat angles C4'-P-C4' energy: -181.193 flat angles P-C4'-P energy: -112.460 tors. eta vs tors. theta energy: -230.489 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: 424 Temperature: 1.150000 Total energy: -2420.925674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.925674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.527989 (E_RNA) where: Base-Base interactions energy: -1663.647 where: short stacking energy: -724.786 Base-Backbone interact. energy: -3.638 local terms energy: -754.242824 where: bonds (distance) C4'-P energy: -136.172 bonds (distance) P-C4' energy: -136.533 flat angles C4'-P-C4' energy: -161.854 flat angles P-C4'-P energy: -126.410 tors. eta vs tors. theta energy: -193.274 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: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -2121.508221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.508221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.415337 (E_RNA) where: Base-Base interactions energy: -1446.295 where: short stacking energy: -621.173 Base-Backbone interact. energy: -3.389 local terms energy: -672.731683 where: bonds (distance) C4'-P energy: -152.199 bonds (distance) P-C4' energy: -138.066 flat angles C4'-P-C4' energy: -148.258 flat angles P-C4'-P energy: -86.218 tors. eta vs tors. theta energy: -147.990 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: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1852.537490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.537490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.163598 (E_RNA) where: Base-Base interactions energy: -1248.258 where: short stacking energy: -561.172 Base-Backbone interact. energy: -1.345 local terms energy: -603.561285 where: bonds (distance) C4'-P energy: -128.134 bonds (distance) P-C4' energy: -136.745 flat angles C4'-P-C4' energy: -142.370 flat angles P-C4'-P energy: -88.462 tors. eta vs tors. theta energy: -107.850 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: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1519.608867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.608867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.971442 (E_RNA) where: Base-Base interactions energy: -966.045 where: short stacking energy: -467.746 Base-Backbone interact. energy: -3.572 local terms energy: -550.353934 where: bonds (distance) C4'-P energy: -134.060 bonds (distance) P-C4' energy: -143.147 flat angles C4'-P-C4' energy: -141.802 flat angles P-C4'-P energy: -67.595 tors. eta vs tors. theta energy: -63.749 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: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -1287.210025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.210025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.365334 (E_RNA) where: Base-Base interactions energy: -773.797 where: short stacking energy: -365.121 Base-Backbone interact. energy: 4.647 local terms energy: -520.215778 where: bonds (distance) C4'-P energy: -145.095 bonds (distance) P-C4' energy: -136.048 flat angles C4'-P-C4' energy: -126.855 flat angles P-C4'-P energy: -78.119 tors. eta vs tors. theta energy: -34.098 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: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -3034.412127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3034.412127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3034.532822 (E_RNA) where: Base-Base interactions energy: -2124.281 where: short stacking energy: -938.396 Base-Backbone interact. energy: -3.472 local terms energy: -906.780181 where: bonds (distance) C4'-P energy: -161.049 bonds (distance) P-C4' energy: -166.281 flat angles C4'-P-C4' energy: -187.321 flat angles P-C4'-P energy: -127.173 tors. eta vs tors. theta energy: -264.956 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: 2, replica: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -2973.843242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2973.843242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2974.111553 (E_RNA) where: Base-Base interactions energy: -2061.192 where: short stacking energy: -901.928 Base-Backbone interact. energy: -1.705 local terms energy: -911.214996 where: bonds (distance) C4'-P energy: -164.226 bonds (distance) P-C4' energy: -166.352 flat angles C4'-P-C4' energy: -197.430 flat angles P-C4'-P energy: -124.848 tors. eta vs tors. theta energy: -258.360 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: 425 Temperature: 1.000000 Total energy: -2849.246125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2849.246125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2849.358873 (E_RNA) where: Base-Base interactions energy: -2025.800 where: short stacking energy: -850.503 Base-Backbone interact. energy: -3.691 local terms energy: -819.867620 where: bonds (distance) C4'-P energy: -151.650 bonds (distance) P-C4' energy: -133.837 flat angles C4'-P-C4' energy: -166.631 flat angles P-C4'-P energy: -138.615 tors. eta vs tors. theta energy: -229.135 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -2700.195494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.195494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.758879 (E_RNA) where: Base-Base interactions energy: -1846.199 where: short stacking energy: -833.700 Base-Backbone interact. energy: -0.531 local terms energy: -854.028495 where: bonds (distance) C4'-P energy: -143.930 bonds (distance) P-C4' energy: -154.284 flat angles C4'-P-C4' energy: -193.725 flat angles P-C4'-P energy: -121.395 tors. eta vs tors. theta energy: -240.694 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: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -2667.610595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.610595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.782903 (E_RNA) where: Base-Base interactions energy: -1880.164 where: short stacking energy: -771.075 Base-Backbone interact. energy: -2.870 local terms energy: -784.748649 where: bonds (distance) C4'-P energy: -152.753 bonds (distance) P-C4' energy: -142.237 flat angles C4'-P-C4' energy: -178.196 flat angles P-C4'-P energy: -110.871 tors. eta vs tors. theta energy: -200.693 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: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -2388.217335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.217335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.828532 (E_RNA) where: Base-Base interactions energy: -1630.638 where: short stacking energy: -692.723 Base-Backbone interact. energy: 5.068 local terms energy: -763.258425 where: bonds (distance) C4'-P energy: -149.917 bonds (distance) P-C4' energy: -171.471 flat angles C4'-P-C4' energy: -169.114 flat angles P-C4'-P energy: -96.623 tors. eta vs tors. theta energy: -176.134 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: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -2082.231783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.231783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.351772 (E_RNA) where: Base-Base interactions energy: -1407.301 where: short stacking energy: -611.996 Base-Backbone interact. energy: -1.831 local terms energy: -674.220371 where: bonds (distance) C4'-P energy: -113.715 bonds (distance) P-C4' energy: -156.201 flat angles C4'-P-C4' energy: -157.153 flat angles P-C4'-P energy: -99.447 tors. eta vs tors. theta energy: -147.704 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: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1841.394677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.394677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.296659 (E_RNA) where: Base-Base interactions energy: -1236.368 where: short stacking energy: -560.736 Base-Backbone interact. energy: 2.228 local terms energy: -609.156405 where: bonds (distance) C4'-P energy: -135.270 bonds (distance) P-C4' energy: -152.165 flat angles C4'-P-C4' energy: -145.542 flat angles P-C4'-P energy: -73.754 tors. eta vs tors. theta energy: -102.425 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -1541.004150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.004150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.520470 (E_RNA) where: Base-Base interactions energy: -954.910 where: short stacking energy: -439.303 Base-Backbone interact. energy: -3.660 local terms energy: -582.951381 where: bonds (distance) C4'-P energy: -121.275 bonds (distance) P-C4' energy: -146.842 flat angles C4'-P-C4' energy: -137.221 flat angles P-C4'-P energy: -93.351 tors. eta vs tors. theta energy: -84.263 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: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -1303.273112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.273112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.579361 (E_RNA) where: Base-Base interactions energy: -800.683 where: short stacking energy: -363.876 Base-Backbone interact. energy: -1.211 local terms energy: -501.686158 where: bonds (distance) C4'-P energy: -139.736 bonds (distance) P-C4' energy: -107.926 flat angles C4'-P-C4' energy: -107.909 flat angles P-C4'-P energy: -106.723 tors. eta vs tors. theta energy: -39.392 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: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -3056.436781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3056.436781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3056.787114 (E_RNA) where: Base-Base interactions energy: -2140.887 where: short stacking energy: -921.972 Base-Backbone interact. energy: -3.664 local terms energy: -912.235560 where: bonds (distance) C4'-P energy: -155.827 bonds (distance) P-C4' energy: -174.776 flat angles C4'-P-C4' energy: -188.225 flat angles P-C4'-P energy: -128.117 tors. eta vs tors. theta energy: -265.291 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: 426 Temperature: 0.950000 Total energy: -2970.957443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2970.957443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2971.612207 (E_RNA) where: Base-Base interactions energy: -2071.919 where: short stacking energy: -909.685 Base-Backbone interact. energy: -4.400 local terms energy: -895.293185 where: bonds (distance) C4'-P energy: -153.701 bonds (distance) P-C4' energy: -169.810 flat angles C4'-P-C4' energy: -181.024 flat angles P-C4'-P energy: -137.332 tors. eta vs tors. theta energy: -253.426 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: 426 Temperature: 1.000000 Total energy: -2878.510274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2878.510274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.052951 (E_RNA) where: Base-Base interactions energy: -2031.597 where: short stacking energy: -849.104 Base-Backbone interact. energy: -4.376 local terms energy: -843.079670 where: bonds (distance) C4'-P energy: -147.323 bonds (distance) P-C4' energy: -161.707 flat angles C4'-P-C4' energy: -175.465 flat angles P-C4'-P energy: -113.266 tors. eta vs tors. theta energy: -245.318 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: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -2657.466633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.466633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.746305 (E_RNA) where: Base-Base interactions energy: -1846.233 where: short stacking energy: -834.689 Base-Backbone interact. energy: -1.046 local terms energy: -810.466938 where: bonds (distance) C4'-P energy: -132.959 bonds (distance) P-C4' energy: -160.206 flat angles C4'-P-C4' energy: -169.668 flat angles P-C4'-P energy: -111.158 tors. eta vs tors. theta energy: -236.476 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: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -2585.157565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.157565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.868687 (E_RNA) where: Base-Base interactions energy: -1802.852 where: short stacking energy: -738.437 Base-Backbone interact. energy: -2.980 local terms energy: -780.036010 where: bonds (distance) C4'-P energy: -151.090 bonds (distance) P-C4' energy: -155.183 flat angles C4'-P-C4' energy: -161.176 flat angles P-C4'-P energy: -110.563 tors. eta vs tors. theta energy: -202.025 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: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -2376.342435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.342435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.827839 (E_RNA) where: Base-Base interactions energy: -1665.242 where: short stacking energy: -728.832 Base-Backbone interact. energy: -0.905 local terms energy: -710.681219 where: bonds (distance) C4'-P energy: -120.938 bonds (distance) P-C4' energy: -147.407 flat angles C4'-P-C4' energy: -162.932 flat angles P-C4'-P energy: -81.192 tors. eta vs tors. theta energy: -198.212 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: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -2093.102030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.102030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.555281 (E_RNA) where: Base-Base interactions energy: -1405.606 where: short stacking energy: -629.452 Base-Backbone interact. energy: -4.180 local terms energy: -683.769360 where: bonds (distance) C4'-P energy: -130.878 bonds (distance) P-C4' energy: -139.564 flat angles C4'-P-C4' energy: -153.578 flat angles P-C4'-P energy: -115.933 tors. eta vs tors. theta energy: -143.816 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: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1860.292554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.292554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.558166 (E_RNA) where: Base-Base interactions energy: -1247.632 where: short stacking energy: -538.859 Base-Backbone interact. energy: 1.865 local terms energy: -615.791187 where: bonds (distance) C4'-P energy: -151.143 bonds (distance) P-C4' energy: -137.667 flat angles C4'-P-C4' energy: -147.704 flat angles P-C4'-P energy: -72.051 tors. eta vs tors. theta energy: -107.226 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: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -1510.886307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.886307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.782390 (E_RNA) where: Base-Base interactions energy: -957.145 where: short stacking energy: -427.596 Base-Backbone interact. energy: -1.446 local terms energy: -553.192198 where: bonds (distance) C4'-P energy: -121.415 bonds (distance) P-C4' energy: -148.362 flat angles C4'-P-C4' energy: -130.274 flat angles P-C4'-P energy: -79.010 tors. eta vs tors. theta energy: -74.131 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: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -1228.588758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.588758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.606935 (E_RNA) where: Base-Base interactions energy: -735.273 where: short stacking energy: -320.882 Base-Backbone interact. energy: -3.108 local terms energy: -491.225748 where: bonds (distance) C4'-P energy: -128.941 bonds (distance) P-C4' energy: -133.914 flat angles C4'-P-C4' energy: -102.501 flat angles P-C4'-P energy: -80.601 tors. eta vs tors. theta energy: -45.269 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: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -3085.948598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3085.948598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3087.086230 (E_RNA) where: Base-Base interactions energy: -2154.435 where: short stacking energy: -926.801 Base-Backbone interact. energy: -1.747 local terms energy: -930.904799 where: bonds (distance) C4'-P energy: -171.205 bonds (distance) P-C4' energy: -174.734 flat angles C4'-P-C4' energy: -177.990 flat angles P-C4'-P energy: -131.265 tors. eta vs tors. theta energy: -275.711 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: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -3005.271882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3005.271882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3005.468881 (E_RNA) where: Base-Base interactions energy: -2094.659 where: short stacking energy: -924.193 Base-Backbone interact. energy: -5.870 local terms energy: -904.939700 where: bonds (distance) C4'-P energy: -154.467 bonds (distance) P-C4' energy: -174.270 flat angles C4'-P-C4' energy: -199.631 flat angles P-C4'-P energy: -122.521 tors. eta vs tors. theta energy: -254.051 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: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -2839.906666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2839.906666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2840.208059 (E_RNA) where: Base-Base interactions energy: -2009.573 where: short stacking energy: -850.808 Base-Backbone interact. energy: 0.356 local terms energy: -830.991442 where: bonds (distance) C4'-P energy: -159.231 bonds (distance) P-C4' energy: -142.923 flat angles C4'-P-C4' energy: -177.810 flat angles P-C4'-P energy: -111.517 tors. eta vs tors. theta energy: -239.511 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: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -2725.883755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.883755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.462577 (E_RNA) where: Base-Base interactions energy: -1899.776 where: short stacking energy: -841.317 Base-Backbone interact. energy: -2.902 local terms energy: -823.784780 where: bonds (distance) C4'-P energy: -131.627 bonds (distance) P-C4' energy: -170.855 flat angles C4'-P-C4' energy: -175.254 flat angles P-C4'-P energy: -116.595 tors. eta vs tors. theta energy: -229.453 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: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -2602.332370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.332370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.407159 (E_RNA) where: Base-Base interactions energy: -1857.462 where: short stacking energy: -780.450 Base-Backbone interact. energy: -1.603 local terms energy: -744.341532 where: bonds (distance) C4'-P energy: -142.332 bonds (distance) P-C4' energy: -129.697 flat angles C4'-P-C4' energy: -170.508 flat angles P-C4'-P energy: -104.972 tors. eta vs tors. theta energy: -196.832 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: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -2392.835348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.835348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.239745 (E_RNA) where: Base-Base interactions energy: -1636.815 where: short stacking energy: -707.719 Base-Backbone interact. energy: 2.051 local terms energy: -758.475871 where: bonds (distance) C4'-P energy: -117.839 bonds (distance) P-C4' energy: -148.733 flat angles C4'-P-C4' energy: -164.930 flat angles P-C4'-P energy: -112.237 tors. eta vs tors. theta energy: -214.737 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: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -2010.567908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.567908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.602205 (E_RNA) where: Base-Base interactions energy: -1381.832 where: short stacking energy: -591.384 Base-Backbone interact. energy: 4.506 local terms energy: -634.275794 where: bonds (distance) C4'-P energy: -135.231 bonds (distance) P-C4' energy: -131.925 flat angles C4'-P-C4' energy: -143.651 flat angles P-C4'-P energy: -100.390 tors. eta vs tors. theta energy: -123.079 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: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1903.831675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.831675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.554724 (E_RNA) where: Base-Base interactions energy: -1290.171 where: short stacking energy: -564.400 Base-Backbone interact. energy: -2.927 local terms energy: -611.456915 where: bonds (distance) C4'-P energy: -129.460 bonds (distance) P-C4' energy: -146.877 flat angles C4'-P-C4' energy: -145.107 flat angles P-C4'-P energy: -72.189 tors. eta vs tors. theta energy: -117.823 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: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -1571.790521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.790521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.352739 (E_RNA) where: Base-Base interactions energy: -1004.182 where: short stacking energy: -449.440 Base-Backbone interact. energy: -0.265 local terms energy: -567.905379 where: bonds (distance) C4'-P energy: -131.704 bonds (distance) P-C4' energy: -133.637 flat angles C4'-P-C4' energy: -135.263 flat angles P-C4'-P energy: -80.060 tors. eta vs tors. theta energy: -87.242 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: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -1252.500538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.500538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.580448 (E_RNA) where: Base-Base interactions energy: -765.856 where: short stacking energy: -349.371 Base-Backbone interact. energy: 4.010 local terms energy: -491.734763 where: bonds (distance) C4'-P energy: -144.606 bonds (distance) P-C4' energy: -130.821 flat angles C4'-P-C4' energy: -130.934 flat angles P-C4'-P energy: -53.771 tors. eta vs tors. theta energy: -31.604 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: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -3091.045476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3091.045476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3091.163159 (E_RNA) where: Base-Base interactions energy: -2185.671 where: short stacking energy: -923.743 Base-Backbone interact. energy: -4.358 local terms energy: -901.134187 where: bonds (distance) C4'-P energy: -157.027 bonds (distance) P-C4' energy: -158.803 flat angles C4'-P-C4' energy: -185.290 flat angles P-C4'-P energy: -133.788 tors. eta vs tors. theta energy: -266.227 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: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -3004.215874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3004.215874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3004.569989 (E_RNA) where: Base-Base interactions energy: -2094.964 where: short stacking energy: -923.092 Base-Backbone interact. energy: 5.050 local terms energy: -914.656251 where: bonds (distance) C4'-P energy: -156.962 bonds (distance) P-C4' energy: -173.499 flat angles C4'-P-C4' energy: -192.826 flat angles P-C4'-P energy: -125.208 tors. eta vs tors. theta energy: -266.161 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: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -2780.430340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.430340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.508047 (E_RNA) where: Base-Base interactions energy: -1957.119 where: short stacking energy: -840.329 Base-Backbone interact. energy: -5.241 local terms energy: -818.148335 where: bonds (distance) C4'-P energy: -141.044 bonds (distance) P-C4' energy: -156.644 flat angles C4'-P-C4' energy: -180.740 flat angles P-C4'-P energy: -112.909 tors. eta vs tors. theta energy: -226.811 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -2674.293920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.293920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.291717 (E_RNA) where: Base-Base interactions energy: -1870.223 where: short stacking energy: -774.043 Base-Backbone interact. energy: 1.560 local terms energy: -806.628693 where: bonds (distance) C4'-P energy: -133.338 bonds (distance) P-C4' energy: -178.716 flat angles C4'-P-C4' energy: -170.904 flat angles P-C4'-P energy: -111.799 tors. eta vs tors. theta energy: -211.872 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: 5, replica: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -2626.184879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.184879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2627.140918 (E_RNA) where: Base-Base interactions energy: -1811.157 where: short stacking energy: -762.655 Base-Backbone interact. energy: -1.221 local terms energy: -814.762447 where: bonds (distance) C4'-P energy: -150.857 bonds (distance) P-C4' energy: -144.999 flat angles C4'-P-C4' energy: -182.579 flat angles P-C4'-P energy: -117.822 tors. eta vs tors. theta energy: -218.505 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: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -2398.830368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.830368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.544958 (E_RNA) where: Base-Base interactions energy: -1651.325 where: short stacking energy: -729.719 Base-Backbone interact. energy: -4.747 local terms energy: -743.472872 where: bonds (distance) C4'-P energy: -133.578 bonds (distance) P-C4' energy: -146.725 flat angles C4'-P-C4' energy: -160.881 flat angles P-C4'-P energy: -102.978 tors. eta vs tors. theta energy: -199.311 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: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -2045.085262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.085262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.979656 (E_RNA) where: Base-Base interactions energy: -1357.001 where: short stacking energy: -577.812 Base-Backbone interact. energy: -1.721 local terms energy: -688.257165 where: bonds (distance) C4'-P energy: -147.607 bonds (distance) P-C4' energy: -155.144 flat angles C4'-P-C4' energy: -158.824 flat angles P-C4'-P energy: -100.652 tors. eta vs tors. theta energy: -126.031 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1964.124365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.124365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.257398 (E_RNA) where: Base-Base interactions energy: -1351.555 where: short stacking energy: -592.123 Base-Backbone interact. energy: 0.723 local terms energy: -614.425734 where: bonds (distance) C4'-P energy: -119.064 bonds (distance) P-C4' energy: -122.755 flat angles C4'-P-C4' energy: -159.026 flat angles P-C4'-P energy: -80.746 tors. eta vs tors. theta energy: -132.835 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: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -1533.882738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.882738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.231029 (E_RNA) where: Base-Base interactions energy: -987.659 where: short stacking energy: -487.975 Base-Backbone interact. energy: 4.763 local terms energy: -552.335058 where: bonds (distance) C4'-P energy: -102.748 bonds (distance) P-C4' energy: -118.056 flat angles C4'-P-C4' energy: -146.931 flat angles P-C4'-P energy: -96.852 tors. eta vs tors. theta energy: -87.748 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: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -1239.842783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.842783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.460476 (E_RNA) where: Base-Base interactions energy: -738.273 where: short stacking energy: -372.367 Base-Backbone interact. energy: 2.310 local terms energy: -506.497123 where: bonds (distance) C4'-P energy: -141.155 bonds (distance) P-C4' energy: -135.855 flat angles C4'-P-C4' energy: -135.033 flat angles P-C4'-P energy: -66.057 tors. eta vs tors. theta energy: -28.397 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -3078.220395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3078.220395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3078.678107 (E_RNA) where: Base-Base interactions energy: -2158.269 where: short stacking energy: -923.015 Base-Backbone interact. energy: -3.701 local terms energy: -916.708130 where: bonds (distance) C4'-P energy: -161.346 bonds (distance) P-C4' energy: -170.906 flat angles C4'-P-C4' energy: -188.420 flat angles P-C4'-P energy: -128.738 tors. eta vs tors. theta energy: -267.298 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: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -2973.891375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2973.891375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2974.652092 (E_RNA) where: Base-Base interactions energy: -2072.396 where: short stacking energy: -908.740 Base-Backbone interact. energy: -2.063 local terms energy: -900.192647 where: bonds (distance) C4'-P energy: -164.894 bonds (distance) P-C4' energy: -164.836 flat angles C4'-P-C4' energy: -187.886 flat angles P-C4'-P energy: -119.782 tors. eta vs tors. theta energy: -262.794 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: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -2817.032258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2817.032258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.891854 (E_RNA) where: Base-Base interactions energy: -1958.280 where: short stacking energy: -810.237 Base-Backbone interact. energy: -3.881 local terms energy: -855.731330 where: bonds (distance) C4'-P energy: -154.030 bonds (distance) P-C4' energy: -156.694 flat angles C4'-P-C4' energy: -181.809 flat angles P-C4'-P energy: -127.923 tors. eta vs tors. theta energy: -235.276 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: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -2704.727233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.727233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.176188 (E_RNA) where: Base-Base interactions energy: -1892.548 where: short stacking energy: -841.481 Base-Backbone interact. energy: -0.192 local terms energy: -812.436683 where: bonds (distance) C4'-P energy: -137.959 bonds (distance) P-C4' energy: -160.710 flat angles C4'-P-C4' energy: -168.763 flat angles P-C4'-P energy: -113.848 tors. eta vs tors. theta energy: -231.157 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: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -2610.183487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.183487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.017077 (E_RNA) where: Base-Base interactions energy: -1830.867 where: short stacking energy: -743.200 Base-Backbone interact. energy: -2.866 local terms energy: -777.284436 where: bonds (distance) C4'-P energy: -142.975 bonds (distance) P-C4' energy: -144.909 flat angles C4'-P-C4' energy: -182.010 flat angles P-C4'-P energy: -111.523 tors. eta vs tors. theta energy: -195.867 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: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -2411.752810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.752810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.607720 (E_RNA) where: Base-Base interactions energy: -1630.771 where: short stacking energy: -722.533 Base-Backbone interact. energy: 0.822 local terms energy: -782.658559 where: bonds (distance) C4'-P energy: -138.654 bonds (distance) P-C4' energy: -155.366 flat angles C4'-P-C4' energy: -175.527 flat angles P-C4'-P energy: -121.617 tors. eta vs tors. theta energy: -191.495 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: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -2052.367760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.367760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.345313 (E_RNA) where: Base-Base interactions energy: -1394.455 where: short stacking energy: -607.986 Base-Backbone interact. energy: 0.507 local terms energy: -659.398084 where: bonds (distance) C4'-P energy: -138.257 bonds (distance) P-C4' energy: -156.437 flat angles C4'-P-C4' energy: -136.902 flat angles P-C4'-P energy: -91.202 tors. eta vs tors. theta energy: -136.600 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: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1922.346465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.346465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.301812 (E_RNA) where: Base-Base interactions energy: -1313.287 where: short stacking energy: -563.588 Base-Backbone interact. energy: -2.967 local terms energy: -607.047940 where: bonds (distance) C4'-P energy: -127.619 bonds (distance) P-C4' energy: -139.194 flat angles C4'-P-C4' energy: -131.425 flat angles P-C4'-P energy: -90.137 tors. eta vs tors. theta energy: -118.673 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: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -1559.882359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.882359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.685646 (E_RNA) where: Base-Base interactions energy: -980.522 where: short stacking energy: -447.776 Base-Backbone interact. energy: 5.370 local terms energy: -585.532855 where: bonds (distance) C4'-P energy: -137.487 bonds (distance) P-C4' energy: -139.294 flat angles C4'-P-C4' energy: -142.281 flat angles P-C4'-P energy: -85.083 tors. eta vs tors. theta energy: -81.388 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: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -1237.064728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.064728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.121235 (E_RNA) where: Base-Base interactions energy: -740.166 where: short stacking energy: -357.114 Base-Backbone interact. energy: 2.181 local terms energy: -500.136666 where: bonds (distance) C4'-P energy: -131.336 bonds (distance) P-C4' energy: -123.088 flat angles C4'-P-C4' energy: -117.873 flat angles P-C4'-P energy: -94.933 tors. eta vs tors. theta energy: -32.907 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: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -3087.928071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3087.928071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3088.200902 (E_RNA) where: Base-Base interactions energy: -2161.764 where: short stacking energy: -915.858 Base-Backbone interact. energy: -4.035 local terms energy: -922.401726 where: bonds (distance) C4'-P energy: -164.184 bonds (distance) P-C4' energy: -170.753 flat angles C4'-P-C4' energy: -185.395 flat angles P-C4'-P energy: -134.931 tors. eta vs tors. theta energy: -267.138 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: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -3024.529225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3024.529225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3024.742551 (E_RNA) where: Base-Base interactions energy: -2119.218 where: short stacking energy: -931.095 Base-Backbone interact. energy: -5.937 local terms energy: -899.587695 where: bonds (distance) C4'-P energy: -156.848 bonds (distance) P-C4' energy: -156.729 flat angles C4'-P-C4' energy: -190.581 flat angles P-C4'-P energy: -139.448 tors. eta vs tors. theta energy: -255.982 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: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -2826.563754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2826.563754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.067547 (E_RNA) where: Base-Base interactions energy: -2001.734 where: short stacking energy: -835.347 Base-Backbone interact. energy: 8.199 local terms energy: -833.532425 where: bonds (distance) C4'-P energy: -157.119 bonds (distance) P-C4' energy: -147.030 flat angles C4'-P-C4' energy: -179.150 flat angles P-C4'-P energy: -108.997 tors. eta vs tors. theta energy: -241.238 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: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -2688.711239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.711239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.178831 (E_RNA) where: Base-Base interactions energy: -1880.269 where: short stacking energy: -805.211 Base-Backbone interact. energy: -0.921 local terms energy: -807.989168 where: bonds (distance) C4'-P energy: -162.955 bonds (distance) P-C4' energy: -145.727 flat angles C4'-P-C4' energy: -169.709 flat angles P-C4'-P energy: -120.065 tors. eta vs tors. theta energy: -209.532 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: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -2595.630831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.630831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.411600 (E_RNA) where: Base-Base interactions energy: -1851.886 where: short stacking energy: -768.222 Base-Backbone interact. energy: -4.894 local terms energy: -739.631596 where: bonds (distance) C4'-P energy: -145.043 bonds (distance) P-C4' energy: -133.846 flat angles C4'-P-C4' energy: -179.320 flat angles P-C4'-P energy: -88.778 tors. eta vs tors. theta energy: -192.645 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: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -2437.507548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.507548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.346588 (E_RNA) where: Base-Base interactions energy: -1684.959 where: short stacking energy: -762.482 Base-Backbone interact. energy: 3.869 local terms energy: -757.256677 where: bonds (distance) C4'-P energy: -149.501 bonds (distance) P-C4' energy: -135.125 flat angles C4'-P-C4' energy: -161.181 flat angles P-C4'-P energy: -112.190 tors. eta vs tors. theta energy: -199.261 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: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -2053.672416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.672416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.358780 (E_RNA) where: Base-Base interactions energy: -1380.459 where: short stacking energy: -589.997 Base-Backbone interact. energy: 5.464 local terms energy: -679.363555 where: bonds (distance) C4'-P energy: -126.441 bonds (distance) P-C4' energy: -156.651 flat angles C4'-P-C4' energy: -156.681 flat angles P-C4'-P energy: -106.860 tors. eta vs tors. theta energy: -132.730 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: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1961.011729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.011729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.376498 (E_RNA) where: Base-Base interactions energy: -1336.997 where: short stacking energy: -558.057 Base-Backbone interact. energy: 3.033 local terms energy: -627.412865 where: bonds (distance) C4'-P energy: -132.103 bonds (distance) P-C4' energy: -130.394 flat angles C4'-P-C4' energy: -144.530 flat angles P-C4'-P energy: -106.378 tors. eta vs tors. theta energy: -114.008 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: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -1540.018508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.018508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.438501 (E_RNA) where: Base-Base interactions energy: -1014.525 where: short stacking energy: -468.988 Base-Backbone interact. energy: -1.498 local terms energy: -524.416216 where: bonds (distance) C4'-P energy: -112.911 bonds (distance) P-C4' energy: -122.071 flat angles C4'-P-C4' energy: -140.222 flat angles P-C4'-P energy: -94.443 tors. eta vs tors. theta energy: -54.769 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: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -1303.523615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.523615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.916763 (E_RNA) where: Base-Base interactions energy: -775.514 where: short stacking energy: -365.163 Base-Backbone interact. energy: -1.334 local terms energy: -528.069314 where: bonds (distance) C4'-P energy: -132.296 bonds (distance) P-C4' energy: -139.729 flat angles C4'-P-C4' energy: -134.347 flat angles P-C4'-P energy: -76.385 tors. eta vs tors. theta energy: -45.312 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -3089.168701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3089.168701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3089.689895 (E_RNA) where: Base-Base interactions energy: -2200.491 where: short stacking energy: -968.556 Base-Backbone interact. energy: -4.144 local terms energy: -885.054466 where: bonds (distance) C4'-P energy: -138.599 bonds (distance) P-C4' energy: -160.911 flat angles C4'-P-C4' energy: -183.370 flat angles P-C4'-P energy: -128.888 tors. eta vs tors. theta energy: -273.287 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: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -3002.365193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3002.365193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3002.650365 (E_RNA) where: Base-Base interactions energy: -2091.340 where: short stacking energy: -900.103 Base-Backbone interact. energy: -2.250 local terms energy: -909.060395 where: bonds (distance) C4'-P energy: -154.006 bonds (distance) P-C4' energy: -167.959 flat angles C4'-P-C4' energy: -191.195 flat angles P-C4'-P energy: -138.068 tors. eta vs tors. theta energy: -257.832 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: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -2870.300400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2870.300400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.649178 (E_RNA) where: Base-Base interactions energy: -2031.620 where: short stacking energy: -841.788 Base-Backbone interact. energy: -2.079 local terms energy: -836.950169 where: bonds (distance) C4'-P energy: -173.247 bonds (distance) P-C4' energy: -167.991 flat angles C4'-P-C4' energy: -166.688 flat angles P-C4'-P energy: -108.043 tors. eta vs tors. theta energy: -220.981 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: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -2689.596133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.596133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.426225 (E_RNA) where: Base-Base interactions energy: -1888.916 where: short stacking energy: -808.888 Base-Backbone interact. energy: 0.863 local terms energy: -802.373526 where: bonds (distance) C4'-P energy: -140.214 bonds (distance) P-C4' energy: -151.682 flat angles C4'-P-C4' energy: -173.599 flat angles P-C4'-P energy: -108.675 tors. eta vs tors. theta energy: -228.203 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: 5, replica: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -2579.703916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.703916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.062835 (E_RNA) where: Base-Base interactions energy: -1787.464 where: short stacking energy: -746.136 Base-Backbone interact. energy: -0.038 local terms energy: -792.560865 where: bonds (distance) C4'-P energy: -148.853 bonds (distance) P-C4' energy: -160.368 flat angles C4'-P-C4' energy: -183.622 flat angles P-C4'-P energy: -117.535 tors. eta vs tors. theta energy: -182.183 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: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -2459.783422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.783422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.260592 (E_RNA) where: Base-Base interactions energy: -1688.282 where: short stacking energy: -749.649 Base-Backbone interact. energy: -4.848 local terms energy: -767.130547 where: bonds (distance) C4'-P energy: -132.066 bonds (distance) P-C4' energy: -153.442 flat angles C4'-P-C4' energy: -169.351 flat angles P-C4'-P energy: -113.543 tors. eta vs tors. theta energy: -198.729 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: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -2056.320241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.320241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.466324 (E_RNA) where: Base-Base interactions energy: -1383.094 where: short stacking energy: -605.581 Base-Backbone interact. energy: -2.277 local terms energy: -675.094672 where: bonds (distance) C4'-P energy: -139.408 bonds (distance) P-C4' energy: -152.372 flat angles C4'-P-C4' energy: -157.546 flat angles P-C4'-P energy: -83.177 tors. eta vs tors. theta energy: -142.592 Dist. restrs. and SS energy: 4.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1937.251479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.251479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.873128 (E_RNA) where: Base-Base interactions energy: -1324.632 where: short stacking energy: -580.296 Base-Backbone interact. energy: -2.128 local terms energy: -611.113371 where: bonds (distance) C4'-P energy: -128.357 bonds (distance) P-C4' energy: -139.463 flat angles C4'-P-C4' energy: -159.715 flat angles P-C4'-P energy: -55.798 tors. eta vs tors. theta energy: -127.780 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: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -1618.540252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.540252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.092530 (E_RNA) where: Base-Base interactions energy: -1036.681 where: short stacking energy: -470.075 Base-Backbone interact. energy: 1.130 local terms energy: -583.541848 where: bonds (distance) C4'-P energy: -149.931 bonds (distance) P-C4' energy: -128.840 flat angles C4'-P-C4' energy: -130.111 flat angles P-C4'-P energy: -88.449 tors. eta vs tors. theta energy: -86.211 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: 10, replica: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -1309.702309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.702309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.832367 (E_RNA) where: Base-Base interactions energy: -808.223 where: short stacking energy: -406.239 Base-Backbone interact. energy: -2.073 local terms energy: -500.536877 where: bonds (distance) C4'-P energy: -130.766 bonds (distance) P-C4' energy: -117.393 flat angles C4'-P-C4' energy: -124.754 flat angles P-C4'-P energy: -69.738 tors. eta vs tors. theta energy: -57.886 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: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -3064.268425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3064.268425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3064.851982 (E_RNA) where: Base-Base interactions energy: -2143.425 where: short stacking energy: -922.066 Base-Backbone interact. energy: -3.206 local terms energy: -918.220972 where: bonds (distance) C4'-P energy: -156.187 bonds (distance) P-C4' energy: -167.721 flat angles C4'-P-C4' energy: -190.308 flat angles P-C4'-P energy: -135.686 tors. eta vs tors. theta energy: -268.318 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: 432 Temperature: 0.950000 Total energy: -2967.154496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2967.154496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2967.464913 (E_RNA) where: Base-Base interactions energy: -2073.306 where: short stacking energy: -895.675 Base-Backbone interact. energy: -2.740 local terms energy: -891.418997 where: bonds (distance) C4'-P energy: -155.364 bonds (distance) P-C4' energy: -158.262 flat angles C4'-P-C4' energy: -188.665 flat angles P-C4'-P energy: -129.985 tors. eta vs tors. theta energy: -259.144 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: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -2899.275593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2899.275593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2899.441590 (E_RNA) where: Base-Base interactions energy: -2029.678 where: short stacking energy: -825.055 Base-Backbone interact. energy: -4.296 local terms energy: -865.467930 where: bonds (distance) C4'-P energy: -165.027 bonds (distance) P-C4' energy: -174.423 flat angles C4'-P-C4' energy: -173.827 flat angles P-C4'-P energy: -125.123 tors. eta vs tors. theta energy: -227.067 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: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -2703.563580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.563580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.062813 (E_RNA) where: Base-Base interactions energy: -1915.043 where: short stacking energy: -819.046 Base-Backbone interact. energy: 2.080 local terms energy: -791.100188 where: bonds (distance) C4'-P energy: -142.440 bonds (distance) P-C4' energy: -146.782 flat angles C4'-P-C4' energy: -169.629 flat angles P-C4'-P energy: -127.361 tors. eta vs tors. theta energy: -204.887 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: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -2591.336248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.336248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.654975 (E_RNA) where: Base-Base interactions energy: -1797.483 where: short stacking energy: -761.678 Base-Backbone interact. energy: -2.122 local terms energy: -792.049279 where: bonds (distance) C4'-P energy: -144.398 bonds (distance) P-C4' energy: -151.910 flat angles C4'-P-C4' energy: -177.687 flat angles P-C4'-P energy: -108.509 tors. eta vs tors. theta energy: -209.545 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: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -2461.024729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.024729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.338087 (E_RNA) where: Base-Base interactions energy: -1716.450 where: short stacking energy: -772.654 Base-Backbone interact. energy: 1.194 local terms energy: -746.081968 where: bonds (distance) C4'-P energy: -117.655 bonds (distance) P-C4' energy: -153.033 flat angles C4'-P-C4' energy: -170.347 flat angles P-C4'-P energy: -88.958 tors. eta vs tors. theta energy: -216.090 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: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -2085.620033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.620033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.953456 (E_RNA) where: Base-Base interactions energy: -1431.402 where: short stacking energy: -603.062 Base-Backbone interact. energy: -1.794 local terms energy: -653.757302 where: bonds (distance) C4'-P energy: -132.110 bonds (distance) P-C4' energy: -146.195 flat angles C4'-P-C4' energy: -157.499 flat angles P-C4'-P energy: -93.699 tors. eta vs tors. theta energy: -124.254 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: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1995.827613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.827613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.438370 (E_RNA) where: Base-Base interactions energy: -1318.804 where: short stacking energy: -619.796 Base-Backbone interact. energy: -0.739 local terms energy: -676.895689 where: bonds (distance) C4'-P energy: -141.613 bonds (distance) P-C4' energy: -132.916 flat angles C4'-P-C4' energy: -161.192 flat angles P-C4'-P energy: -111.226 tors. eta vs tors. theta energy: -129.950 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: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -1634.908168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.908168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.312560 (E_RNA) where: Base-Base interactions energy: -1043.899 where: short stacking energy: -478.463 Base-Backbone interact. energy: 1.848 local terms energy: -593.261987 where: bonds (distance) C4'-P energy: -115.676 bonds (distance) P-C4' energy: -164.549 flat angles C4'-P-C4' energy: -143.362 flat angles P-C4'-P energy: -77.769 tors. eta vs tors. theta energy: -91.907 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: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1258.534615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.534615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.389692 (E_RNA) where: Base-Base interactions energy: -796.718 where: short stacking energy: -391.035 Base-Backbone interact. energy: -4.500 local terms energy: -458.171959 where: bonds (distance) C4'-P energy: -115.117 bonds (distance) P-C4' energy: -133.324 flat angles C4'-P-C4' energy: -120.908 flat angles P-C4'-P energy: -51.176 tors. eta vs tors. theta energy: -37.645 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: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -3069.925672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3069.925672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3070.286709 (E_RNA) where: Base-Base interactions energy: -2158.466 where: short stacking energy: -945.221 Base-Backbone interact. energy: -2.160 local terms energy: -909.660681 where: bonds (distance) C4'-P energy: -162.050 bonds (distance) P-C4' energy: -176.981 flat angles C4'-P-C4' energy: -181.208 flat angles P-C4'-P energy: -124.925 tors. eta vs tors. theta energy: -264.497 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: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -2944.120058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2944.120058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2944.461852 (E_RNA) where: Base-Base interactions energy: -2077.127 where: short stacking energy: -878.221 Base-Backbone interact. energy: -4.477 local terms energy: -862.857994 where: bonds (distance) C4'-P energy: -148.249 bonds (distance) P-C4' energy: -147.451 flat angles C4'-P-C4' energy: -193.398 flat angles P-C4'-P energy: -128.258 tors. eta vs tors. theta energy: -245.502 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: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -2891.743735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2891.743735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2892.283819 (E_RNA) where: Base-Base interactions energy: -2038.264 where: short stacking energy: -835.801 Base-Backbone interact. energy: -0.777 local terms energy: -853.242402 where: bonds (distance) C4'-P energy: -152.099 bonds (distance) P-C4' energy: -147.894 flat angles C4'-P-C4' energy: -193.647 flat angles P-C4'-P energy: -116.573 tors. eta vs tors. theta energy: -243.029 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: 4, replica: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -2703.428440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.428440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.193542 (E_RNA) where: Base-Base interactions energy: -1872.698 where: short stacking energy: -808.430 Base-Backbone interact. energy: -0.071 local terms energy: -831.424626 where: bonds (distance) C4'-P energy: -159.413 bonds (distance) P-C4' energy: -157.956 flat angles C4'-P-C4' energy: -183.201 flat angles P-C4'-P energy: -105.887 tors. eta vs tors. theta energy: -224.967 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: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -2580.611677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.611677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.164827 (E_RNA) where: Base-Base interactions energy: -1797.369 where: short stacking energy: -755.800 Base-Backbone interact. energy: -3.016 local terms energy: -780.780303 where: bonds (distance) C4'-P energy: -135.505 bonds (distance) P-C4' energy: -149.029 flat angles C4'-P-C4' energy: -168.121 flat angles P-C4'-P energy: -123.130 tors. eta vs tors. theta energy: -204.995 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: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -2476.604268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.604268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.409737 (E_RNA) where: Base-Base interactions energy: -1730.474 where: short stacking energy: -773.455 Base-Backbone interact. energy: -1.818 local terms energy: -745.117660 where: bonds (distance) C4'-P energy: -128.021 bonds (distance) P-C4' energy: -133.876 flat angles C4'-P-C4' energy: -143.815 flat angles P-C4'-P energy: -114.241 tors. eta vs tors. theta energy: -225.164 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: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -2098.218407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.218407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.254034 (E_RNA) where: Base-Base interactions energy: -1448.793 where: short stacking energy: -625.845 Base-Backbone interact. energy: -1.106 local terms energy: -649.355656 where: bonds (distance) C4'-P energy: -142.416 bonds (distance) P-C4' energy: -147.230 flat angles C4'-P-C4' energy: -153.685 flat angles P-C4'-P energy: -78.277 tors. eta vs tors. theta energy: -127.747 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: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1899.734112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.734112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.422548 (E_RNA) where: Base-Base interactions energy: -1290.193 where: short stacking energy: -564.289 Base-Backbone interact. energy: -0.594 local terms energy: -609.636393 where: bonds (distance) C4'-P energy: -129.666 bonds (distance) P-C4' energy: -151.049 flat angles C4'-P-C4' energy: -142.599 flat angles P-C4'-P energy: -80.243 tors. eta vs tors. theta energy: -106.080 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: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -1545.084020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.084020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.379733 (E_RNA) where: Base-Base interactions energy: -955.588 where: short stacking energy: -414.945 Base-Backbone interact. energy: -0.109 local terms energy: -589.683249 where: bonds (distance) C4'-P energy: -139.658 bonds (distance) P-C4' energy: -154.283 flat angles C4'-P-C4' energy: -146.815 flat angles P-C4'-P energy: -80.425 tors. eta vs tors. theta energy: -68.502 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: 10, replica: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -1258.575775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.575775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.149665 (E_RNA) where: Base-Base interactions energy: -773.630 where: short stacking energy: -389.158 Base-Backbone interact. energy: 0.261 local terms energy: -485.780239 where: bonds (distance) C4'-P energy: -107.010 bonds (distance) P-C4' energy: -137.303 flat angles C4'-P-C4' energy: -137.769 flat angles P-C4'-P energy: -52.432 tors. eta vs tors. theta energy: -51.267 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: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -3059.751091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3059.751091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3060.045584 (E_RNA) where: Base-Base interactions energy: -2163.308 where: short stacking energy: -898.200 Base-Backbone interact. energy: -6.351 local terms energy: -890.386457 where: bonds (distance) C4'-P energy: -148.363 bonds (distance) P-C4' energy: -166.421 flat angles C4'-P-C4' energy: -195.171 flat angles P-C4'-P energy: -126.810 tors. eta vs tors. theta energy: -253.620 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: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -2948.303482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2948.303482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2948.817532 (E_RNA) where: Base-Base interactions energy: -2047.481 where: short stacking energy: -903.236 Base-Backbone interact. energy: -4.986 local terms energy: -896.350347 where: bonds (distance) C4'-P energy: -172.341 bonds (distance) P-C4' energy: -158.344 flat angles C4'-P-C4' energy: -178.617 flat angles P-C4'-P energy: -128.955 tors. eta vs tors. theta energy: -258.093 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: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -2853.189627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2853.189627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2853.971557 (E_RNA) where: Base-Base interactions energy: -1985.322 where: short stacking energy: -833.827 Base-Backbone interact. energy: -0.203 local terms energy: -868.446342 where: bonds (distance) C4'-P energy: -157.770 bonds (distance) P-C4' energy: -151.981 flat angles C4'-P-C4' energy: -192.399 flat angles P-C4'-P energy: -122.895 tors. eta vs tors. theta energy: -243.401 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: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -2693.717128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.717128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.082080 (E_RNA) where: Base-Base interactions energy: -1870.866 where: short stacking energy: -769.692 Base-Backbone interact. energy: -0.743 local terms energy: -822.473461 where: bonds (distance) C4'-P energy: -163.648 bonds (distance) P-C4' energy: -154.171 flat angles C4'-P-C4' energy: -175.238 flat angles P-C4'-P energy: -115.905 tors. eta vs tors. theta energy: -213.511 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: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -2612.945652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.945652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.821614 (E_RNA) where: Base-Base interactions energy: -1824.166 where: short stacking energy: -755.354 Base-Backbone interact. energy: -6.381 local terms energy: -783.275249 where: bonds (distance) C4'-P energy: -142.662 bonds (distance) P-C4' energy: -160.310 flat angles C4'-P-C4' energy: -167.502 flat angles P-C4'-P energy: -102.446 tors. eta vs tors. theta energy: -210.357 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: 434 Temperature: 1.150000 Total energy: -2429.983944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.983944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.147407 (E_RNA) where: Base-Base interactions energy: -1685.721 where: short stacking energy: -752.365 Base-Backbone interact. energy: -2.802 local terms energy: -742.624815 where: bonds (distance) C4'-P energy: -126.295 bonds (distance) P-C4' energy: -155.776 flat angles C4'-P-C4' energy: -153.256 flat angles P-C4'-P energy: -115.462 tors. eta vs tors. theta energy: -191.836 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: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -2070.804284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.804284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.949833 (E_RNA) where: Base-Base interactions energy: -1397.138 where: short stacking energy: -590.291 Base-Backbone interact. energy: -2.298 local terms energy: -672.513649 where: bonds (distance) C4'-P energy: -141.705 bonds (distance) P-C4' energy: -139.767 flat angles C4'-P-C4' energy: -160.348 flat angles P-C4'-P energy: -95.810 tors. eta vs tors. theta energy: -134.884 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1878.294422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.294422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.726081 (E_RNA) where: Base-Base interactions energy: -1284.339 where: short stacking energy: -549.802 Base-Backbone interact. energy: -1.399 local terms energy: -592.988449 where: bonds (distance) C4'-P energy: -110.619 bonds (distance) P-C4' energy: -150.381 flat angles C4'-P-C4' energy: -125.071 flat angles P-C4'-P energy: -91.432 tors. eta vs tors. theta energy: -115.486 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: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -1614.206940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.206940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.117777 (E_RNA) where: Base-Base interactions energy: -980.916 where: short stacking energy: -461.904 Base-Backbone interact. energy: -2.599 local terms energy: -631.602218 where: bonds (distance) C4'-P energy: -136.673 bonds (distance) P-C4' energy: -143.943 flat angles C4'-P-C4' energy: -155.668 flat angles P-C4'-P energy: -105.082 tors. eta vs tors. theta energy: -90.236 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: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -1244.955555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.955555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.489462 (E_RNA) where: Base-Base interactions energy: -724.169 where: short stacking energy: -352.003 Base-Backbone interact. energy: -1.887 local terms energy: -519.433481 where: bonds (distance) C4'-P energy: -137.221 bonds (distance) P-C4' energy: -141.540 flat angles C4'-P-C4' energy: -133.139 flat angles P-C4'-P energy: -74.296 tors. eta vs tors. theta energy: -33.237 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: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -3096.707828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3096.707828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3096.980110 (E_RNA) where: Base-Base interactions energy: -2177.014 where: short stacking energy: -926.962 Base-Backbone interact. energy: -2.671 local terms energy: -917.295039 where: bonds (distance) C4'-P energy: -141.075 bonds (distance) P-C4' energy: -162.259 flat angles C4'-P-C4' energy: -203.063 flat angles P-C4'-P energy: -140.434 tors. eta vs tors. theta energy: -270.465 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: 2, replica: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -2909.486493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2909.486493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2910.255326 (E_RNA) where: Base-Base interactions energy: -2009.968 where: short stacking energy: -876.386 Base-Backbone interact. energy: -4.183 local terms energy: -896.103864 where: bonds (distance) C4'-P energy: -158.133 bonds (distance) P-C4' energy: -171.115 flat angles C4'-P-C4' energy: -184.661 flat angles P-C4'-P energy: -129.780 tors. eta vs tors. theta energy: -252.416 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: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -2869.780425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2869.780425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.074188 (E_RNA) where: Base-Base interactions energy: -2008.190 where: short stacking energy: -823.069 Base-Backbone interact. energy: 0.460 local terms energy: -862.343787 where: bonds (distance) C4'-P energy: -152.452 bonds (distance) P-C4' energy: -159.756 flat angles C4'-P-C4' energy: -182.107 flat angles P-C4'-P energy: -138.106 tors. eta vs tors. theta energy: -229.922 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: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -2638.501021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.501021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.967274 (E_RNA) where: Base-Base interactions energy: -1853.602 where: short stacking energy: -792.694 Base-Backbone interact. energy: -3.025 local terms energy: -782.340204 where: bonds (distance) C4'-P energy: -145.794 bonds (distance) P-C4' energy: -140.509 flat angles C4'-P-C4' energy: -175.219 flat angles P-C4'-P energy: -114.049 tors. eta vs tors. theta energy: -206.769 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: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -2576.800206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.800206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.339952 (E_RNA) where: Base-Base interactions energy: -1774.351 where: short stacking energy: -753.209 Base-Backbone interact. energy: -1.306 local terms energy: -801.683057 where: bonds (distance) C4'-P energy: -149.168 bonds (distance) P-C4' energy: -160.914 flat angles C4'-P-C4' energy: -175.080 flat angles P-C4'-P energy: -105.561 tors. eta vs tors. theta energy: -210.960 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: 435 Temperature: 1.150000 Total energy: -2419.220151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.220151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.776380 (E_RNA) where: Base-Base interactions energy: -1680.582 where: short stacking energy: -711.469 Base-Backbone interact. energy: -3.491 local terms energy: -735.703755 where: bonds (distance) C4'-P energy: -124.764 bonds (distance) P-C4' energy: -152.269 flat angles C4'-P-C4' energy: -158.065 flat angles P-C4'-P energy: -101.206 tors. eta vs tors. theta energy: -199.400 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: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -2071.485836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.485836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.752986 (E_RNA) where: Base-Base interactions energy: -1400.614 where: short stacking energy: -605.774 Base-Backbone interact. energy: -1.208 local terms energy: -670.930854 where: bonds (distance) C4'-P energy: -135.532 bonds (distance) P-C4' energy: -147.061 flat angles C4'-P-C4' energy: -139.056 flat angles P-C4'-P energy: -109.949 tors. eta vs tors. theta energy: -139.332 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1925.273248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.273248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.225208 (E_RNA) where: Base-Base interactions energy: -1297.803 where: short stacking energy: -593.005 Base-Backbone interact. energy: -4.763 local terms energy: -623.659175 where: bonds (distance) C4'-P energy: -130.697 bonds (distance) P-C4' energy: -135.820 flat angles C4'-P-C4' energy: -141.364 flat angles P-C4'-P energy: -96.589 tors. eta vs tors. theta energy: -119.190 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: 9, replica: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -1569.971703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.971703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.006446 (E_RNA) where: Base-Base interactions energy: -998.788 where: short stacking energy: -486.477 Base-Backbone interact. energy: -2.230 local terms energy: -569.989301 where: bonds (distance) C4'-P energy: -117.327 bonds (distance) P-C4' energy: -130.798 flat angles C4'-P-C4' energy: -143.421 flat angles P-C4'-P energy: -88.644 tors. eta vs tors. theta energy: -89.799 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: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -1246.372039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.372039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.034687 (E_RNA) where: Base-Base interactions energy: -779.574 where: short stacking energy: -391.213 Base-Backbone interact. energy: -0.398 local terms energy: -467.062207 where: bonds (distance) C4'-P energy: -127.595 bonds (distance) P-C4' energy: -115.159 flat angles C4'-P-C4' energy: -100.063 flat angles P-C4'-P energy: -82.818 tors. eta vs tors. theta energy: -41.428 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: 1, replica: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -3077.236720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3077.236720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3077.746950 (E_RNA) where: Base-Base interactions energy: -2174.205 where: short stacking energy: -934.124 Base-Backbone interact. energy: -6.133 local terms energy: -897.409399 where: bonds (distance) C4'-P energy: -134.959 bonds (distance) P-C4' energy: -176.579 flat angles C4'-P-C4' energy: -187.371 flat angles P-C4'-P energy: -136.868 tors. eta vs tors. theta energy: -261.632 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: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -2952.702729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2952.702729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2952.982070 (E_RNA) where: Base-Base interactions energy: -2051.759 where: short stacking energy: -893.585 Base-Backbone interact. energy: -3.469 local terms energy: -897.753507 where: bonds (distance) C4'-P energy: -146.893 bonds (distance) P-C4' energy: -178.054 flat angles C4'-P-C4' energy: -198.318 flat angles P-C4'-P energy: -132.070 tors. eta vs tors. theta energy: -242.419 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: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -2893.860827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2893.860827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2894.109974 (E_RNA) where: Base-Base interactions energy: -2022.971 where: short stacking energy: -846.103 Base-Backbone interact. energy: -2.020 local terms energy: -869.118575 where: bonds (distance) C4'-P energy: -165.349 bonds (distance) P-C4' energy: -155.400 flat angles C4'-P-C4' energy: -176.756 flat angles P-C4'-P energy: -115.158 tors. eta vs tors. theta energy: -256.456 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: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -2682.480649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.480649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.369352 (E_RNA) where: Base-Base interactions energy: -1857.801 where: short stacking energy: -770.638 Base-Backbone interact. energy: -3.450 local terms energy: -822.117922 where: bonds (distance) C4'-P energy: -134.422 bonds (distance) P-C4' energy: -150.377 flat angles C4'-P-C4' energy: -179.486 flat angles P-C4'-P energy: -129.912 tors. eta vs tors. theta energy: -227.922 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: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -2624.061688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.061688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.540593 (E_RNA) where: Base-Base interactions energy: -1836.376 where: short stacking energy: -753.121 Base-Backbone interact. energy: -5.105 local terms energy: -783.059842 where: bonds (distance) C4'-P energy: -150.669 bonds (distance) P-C4' energy: -152.036 flat angles C4'-P-C4' energy: -160.361 flat angles P-C4'-P energy: -114.348 tors. eta vs tors. theta energy: -205.646 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: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -2474.161729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.161729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.804901 (E_RNA) where: Base-Base interactions energy: -1712.388 where: short stacking energy: -724.504 Base-Backbone interact. energy: -3.138 local terms energy: -759.279552 where: bonds (distance) C4'-P energy: -139.346 bonds (distance) P-C4' energy: -157.759 flat angles C4'-P-C4' energy: -163.270 flat angles P-C4'-P energy: -91.341 tors. eta vs tors. theta energy: -207.563 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: 7, replica: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -2065.444038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.444038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.207929 (E_RNA) where: Base-Base interactions energy: -1423.150 where: short stacking energy: -621.156 Base-Backbone interact. energy: 7.188 local terms energy: -652.245860 where: bonds (distance) C4'-P energy: -125.646 bonds (distance) P-C4' energy: -132.874 flat angles C4'-P-C4' energy: -157.953 flat angles P-C4'-P energy: -92.426 tors. eta vs tors. theta energy: -143.347 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: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1842.530827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.530827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.355380 (E_RNA) where: Base-Base interactions energy: -1266.818 where: short stacking energy: -579.241 Base-Backbone interact. energy: -1.790 local terms energy: -574.747528 where: bonds (distance) C4'-P energy: -112.300 bonds (distance) P-C4' energy: -146.581 flat angles C4'-P-C4' energy: -134.211 flat angles P-C4'-P energy: -64.556 tors. eta vs tors. theta energy: -117.100 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: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -1560.304769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.304769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.799314 (E_RNA) where: Base-Base interactions energy: -975.006 where: short stacking energy: -450.053 Base-Backbone interact. energy: -0.458 local terms energy: -585.334936 where: bonds (distance) C4'-P energy: -153.805 bonds (distance) P-C4' energy: -132.173 flat angles C4'-P-C4' energy: -127.448 flat angles P-C4'-P energy: -83.780 tors. eta vs tors. theta energy: -88.129 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: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -1266.549289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.549289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.086422 (E_RNA) where: Base-Base interactions energy: -761.577 where: short stacking energy: -374.106 Base-Backbone interact. energy: 2.400 local terms energy: -507.909946 where: bonds (distance) C4'-P energy: -115.988 bonds (distance) P-C4' energy: -135.844 flat angles C4'-P-C4' energy: -138.968 flat angles P-C4'-P energy: -77.380 tors. eta vs tors. theta energy: -39.729 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: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -3104.874347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3104.874347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3105.300912 (E_RNA) where: Base-Base interactions energy: -2178.236 where: short stacking energy: -923.390 Base-Backbone interact. energy: -4.604 local terms energy: -922.461265 where: bonds (distance) C4'-P energy: -173.343 bonds (distance) P-C4' energy: -165.170 flat angles C4'-P-C4' energy: -195.930 flat angles P-C4'-P energy: -132.154 tors. eta vs tors. theta energy: -255.864 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: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -2955.878646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2955.878646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2956.275574 (E_RNA) where: Base-Base interactions energy: -2067.654 where: short stacking energy: -889.089 Base-Backbone interact. energy: -3.491 local terms energy: -885.130412 where: bonds (distance) C4'-P energy: -167.783 bonds (distance) P-C4' energy: -162.342 flat angles C4'-P-C4' energy: -170.976 flat angles P-C4'-P energy: -121.647 tors. eta vs tors. theta energy: -262.383 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: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -2879.936242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2879.936242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2880.438217 (E_RNA) where: Base-Base interactions energy: -2060.975 where: short stacking energy: -871.120 Base-Backbone interact. energy: 6.410 local terms energy: -825.873391 where: bonds (distance) C4'-P energy: -130.679 bonds (distance) P-C4' energy: -155.903 flat angles C4'-P-C4' energy: -181.986 flat angles P-C4'-P energy: -117.287 tors. eta vs tors. theta energy: -240.019 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: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -2737.961319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.961319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.337541 (E_RNA) where: Base-Base interactions energy: -1962.719 where: short stacking energy: -833.810 Base-Backbone interact. energy: 0.184 local terms energy: -775.802625 where: bonds (distance) C4'-P energy: -157.621 bonds (distance) P-C4' energy: -127.354 flat angles C4'-P-C4' energy: -165.183 flat angles P-C4'-P energy: -100.779 tors. eta vs tors. theta energy: -224.866 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: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -2578.474199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.474199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.802368 (E_RNA) where: Base-Base interactions energy: -1819.521 where: short stacking energy: -792.466 Base-Backbone interact. energy: -4.330 local terms energy: -754.951748 where: bonds (distance) C4'-P energy: -135.083 bonds (distance) P-C4' energy: -148.120 flat angles C4'-P-C4' energy: -163.847 flat angles P-C4'-P energy: -105.102 tors. eta vs tors. theta energy: -202.800 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: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -2477.301837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.301837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.199383 (E_RNA) where: Base-Base interactions energy: -1711.228 where: short stacking energy: -758.510 Base-Backbone interact. energy: -2.342 local terms energy: -764.629666 where: bonds (distance) C4'-P energy: -133.820 bonds (distance) P-C4' energy: -135.441 flat angles C4'-P-C4' energy: -171.809 flat angles P-C4'-P energy: -105.540 tors. eta vs tors. theta energy: -218.020 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: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -2113.480261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.480261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.544180 (E_RNA) where: Base-Base interactions energy: -1460.094 where: short stacking energy: -604.225 Base-Backbone interact. energy: 0.985 local terms energy: -655.435382 where: bonds (distance) C4'-P energy: -125.615 bonds (distance) P-C4' energy: -145.723 flat angles C4'-P-C4' energy: -159.359 flat angles P-C4'-P energy: -99.506 tors. eta vs tors. theta energy: -125.233 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: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1859.873315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.873315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.193236 (E_RNA) where: Base-Base interactions energy: -1263.698 where: short stacking energy: -558.707 Base-Backbone interact. energy: -3.671 local terms energy: -592.823964 where: bonds (distance) C4'-P energy: -129.358 bonds (distance) P-C4' energy: -135.156 flat angles C4'-P-C4' energy: -137.035 flat angles P-C4'-P energy: -89.736 tors. eta vs tors. theta energy: -101.537 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: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -1540.374678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.374678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.124011 (E_RNA) where: Base-Base interactions energy: -976.306 where: short stacking energy: -441.503 Base-Backbone interact. energy: -1.327 local terms energy: -563.490419 where: bonds (distance) C4'-P energy: -135.564 bonds (distance) P-C4' energy: -137.430 flat angles C4'-P-C4' energy: -125.172 flat angles P-C4'-P energy: -93.929 tors. eta vs tors. theta energy: -71.396 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: 10, replica: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -1216.239471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.239471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.972938 (E_RNA) where: Base-Base interactions energy: -712.664 where: short stacking energy: -345.766 Base-Backbone interact. energy: -5.493 local terms energy: -498.816115 where: bonds (distance) C4'-P energy: -113.155 bonds (distance) P-C4' energy: -126.938 flat angles C4'-P-C4' energy: -138.629 flat angles P-C4'-P energy: -89.779 tors. eta vs tors. theta energy: -30.314 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: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -3106.669108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3106.669108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3107.083753 (E_RNA) where: Base-Base interactions energy: -2185.836 where: short stacking energy: -929.900 Base-Backbone interact. energy: -4.212 local terms energy: -917.035462 where: bonds (distance) C4'-P energy: -158.464 bonds (distance) P-C4' energy: -164.091 flat angles C4'-P-C4' energy: -198.023 flat angles P-C4'-P energy: -138.329 tors. eta vs tors. theta energy: -258.128 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: 438 Temperature: 0.950000 Total energy: -2983.803760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2983.803760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2984.108039 (E_RNA) where: Base-Base interactions energy: -2061.730 where: short stacking energy: -887.425 Base-Backbone interact. energy: -1.759 local terms energy: -920.618389 where: bonds (distance) C4'-P energy: -165.782 bonds (distance) P-C4' energy: -174.775 flat angles C4'-P-C4' energy: -185.111 flat angles P-C4'-P energy: -142.916 tors. eta vs tors. theta energy: -252.034 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: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -2878.862313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2878.862313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.410301 (E_RNA) where: Base-Base interactions energy: -2013.333 where: short stacking energy: -848.071 Base-Backbone interact. energy: 2.852 local terms energy: -868.929069 where: bonds (distance) C4'-P energy: -165.229 bonds (distance) P-C4' energy: -159.337 flat angles C4'-P-C4' energy: -182.952 flat angles P-C4'-P energy: -124.527 tors. eta vs tors. theta energy: -236.884 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: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -2748.831369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.831369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.391254 (E_RNA) where: Base-Base interactions energy: -1899.188 where: short stacking energy: -819.944 Base-Backbone interact. energy: -3.207 local terms energy: -846.995958 where: bonds (distance) C4'-P energy: -161.923 bonds (distance) P-C4' energy: -155.370 flat angles C4'-P-C4' energy: -170.966 flat angles P-C4'-P energy: -132.818 tors. eta vs tors. theta energy: -225.919 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: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -2551.114748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.114748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.375749 (E_RNA) where: Base-Base interactions energy: -1800.920 where: short stacking energy: -736.298 Base-Backbone interact. energy: -2.401 local terms energy: -749.054326 where: bonds (distance) C4'-P energy: -150.336 bonds (distance) P-C4' energy: -154.309 flat angles C4'-P-C4' energy: -159.548 flat angles P-C4'-P energy: -100.996 tors. eta vs tors. theta energy: -183.864 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: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -2500.216516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.216516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.812897 (E_RNA) where: Base-Base interactions energy: -1758.731 where: short stacking energy: -742.067 Base-Backbone interact. energy: -2.343 local terms energy: -739.738181 where: bonds (distance) C4'-P energy: -120.349 bonds (distance) P-C4' energy: -147.412 flat angles C4'-P-C4' energy: -162.734 flat angles P-C4'-P energy: -97.113 tors. eta vs tors. theta energy: -212.130 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: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -2202.774612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.774612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.775014 (E_RNA) where: Base-Base interactions energy: -1511.492 where: short stacking energy: -639.545 Base-Backbone interact. energy: -3.199 local terms energy: -689.083728 where: bonds (distance) C4'-P energy: -126.904 bonds (distance) P-C4' energy: -150.377 flat angles C4'-P-C4' energy: -150.353 flat angles P-C4'-P energy: -105.496 tors. eta vs tors. theta energy: -155.953 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: 438 Temperature: 1.250000 Total energy: -1908.975609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.975609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.990532 (E_RNA) where: Base-Base interactions energy: -1277.082 where: short stacking energy: -552.911 Base-Backbone interact. energy: -2.268 local terms energy: -630.639999 where: bonds (distance) C4'-P energy: -138.410 bonds (distance) P-C4' energy: -138.157 flat angles C4'-P-C4' energy: -142.227 flat angles P-C4'-P energy: -92.516 tors. eta vs tors. theta energy: -119.330 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: 9, replica: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -1488.454213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.454213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.678449 (E_RNA) where: Base-Base interactions energy: -953.646 where: short stacking energy: -439.875 Base-Backbone interact. energy: 0.478 local terms energy: -536.510178 where: bonds (distance) C4'-P energy: -119.289 bonds (distance) P-C4' energy: -148.091 flat angles C4'-P-C4' energy: -136.082 flat angles P-C4'-P energy: -76.780 tors. eta vs tors. theta energy: -56.268 Dist. restrs. and SS energy: 1.224 (S_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: 438 Temperature: 1.350000 Total energy: -1190.473768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.473768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.472000 (E_RNA) where: Base-Base interactions energy: -726.404 where: short stacking energy: -371.764 Base-Backbone interact. energy: 0.055 local terms energy: -465.123074 where: bonds (distance) C4'-P energy: -110.146 bonds (distance) P-C4' energy: -129.301 flat angles C4'-P-C4' energy: -114.075 flat angles P-C4'-P energy: -65.280 tors. eta vs tors. theta energy: -46.321 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: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -3098.693003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3098.693003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3099.263240 (E_RNA) where: Base-Base interactions energy: -2192.787 where: short stacking energy: -936.383 Base-Backbone interact. energy: -1.036 local terms energy: -905.440113 where: bonds (distance) C4'-P energy: -139.314 bonds (distance) P-C4' energy: -163.253 flat angles C4'-P-C4' energy: -200.673 flat angles P-C4'-P energy: -134.239 tors. eta vs tors. theta energy: -267.960 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: 439 Temperature: 0.950000 Total energy: -2950.549009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2950.549009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2950.911094 (E_RNA) where: Base-Base interactions energy: -2069.530 where: short stacking energy: -902.266 Base-Backbone interact. energy: -3.047 local terms energy: -878.333682 where: bonds (distance) C4'-P energy: -154.800 bonds (distance) P-C4' energy: -160.537 flat angles C4'-P-C4' energy: -197.409 flat angles P-C4'-P energy: -131.566 tors. eta vs tors. theta energy: -234.021 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: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -2860.983902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2860.983902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.725275 (E_RNA) where: Base-Base interactions energy: -2023.274 where: short stacking energy: -858.271 Base-Backbone interact. energy: 10.242 local terms energy: -848.693342 where: bonds (distance) C4'-P energy: -148.091 bonds (distance) P-C4' energy: -167.223 flat angles C4'-P-C4' energy: -179.116 flat angles P-C4'-P energy: -119.971 tors. eta vs tors. theta energy: -234.293 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: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -2730.465421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.465421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.112302 (E_RNA) where: Base-Base interactions energy: -1907.912 where: short stacking energy: -811.894 Base-Backbone interact. energy: 8.727 local terms energy: -831.927213 where: bonds (distance) C4'-P energy: -153.383 bonds (distance) P-C4' energy: -156.996 flat angles C4'-P-C4' energy: -170.322 flat angles P-C4'-P energy: -130.720 tors. eta vs tors. theta energy: -220.506 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: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -2501.919924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.919924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.310097 (E_RNA) where: Base-Base interactions energy: -1743.335 where: short stacking energy: -727.690 Base-Backbone interact. energy: 0.190 local terms energy: -759.165076 where: bonds (distance) C4'-P energy: -152.184 bonds (distance) P-C4' energy: -142.932 flat angles C4'-P-C4' energy: -158.659 flat angles P-C4'-P energy: -119.200 tors. eta vs tors. theta energy: -186.190 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: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -2420.905430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.905430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.376740 (E_RNA) where: Base-Base interactions energy: -1672.254 where: short stacking energy: -735.282 Base-Backbone interact. energy: 0.518 local terms energy: -749.640557 where: bonds (distance) C4'-P energy: -122.547 bonds (distance) P-C4' energy: -148.378 flat angles C4'-P-C4' energy: -173.601 flat angles P-C4'-P energy: -102.029 tors. eta vs tors. theta energy: -203.086 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: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -2228.844540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.844540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.125666 (E_RNA) where: Base-Base interactions energy: -1538.026 where: short stacking energy: -673.634 Base-Backbone interact. energy: -3.187 local terms energy: -688.911791 where: bonds (distance) C4'-P energy: -135.780 bonds (distance) P-C4' energy: -134.682 flat angles C4'-P-C4' energy: -143.059 flat angles P-C4'-P energy: -112.732 tors. eta vs tors. theta energy: -162.658 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -1969.335146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.335146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.847029 (E_RNA) where: Base-Base interactions energy: -1350.421 where: short stacking energy: -603.136 Base-Backbone interact. energy: -2.179 local terms energy: -617.247292 where: bonds (distance) C4'-P energy: -135.721 bonds (distance) P-C4' energy: -140.816 flat angles C4'-P-C4' energy: -129.395 flat angles P-C4'-P energy: -79.108 tors. eta vs tors. theta energy: -132.207 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: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -1523.447580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.447580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.818694 (E_RNA) where: Base-Base interactions energy: -991.429 where: short stacking energy: -463.070 Base-Backbone interact. energy: -2.378 local terms energy: -530.012204 where: bonds (distance) C4'-P energy: -115.107 bonds (distance) P-C4' energy: -126.518 flat angles C4'-P-C4' energy: -134.817 flat angles P-C4'-P energy: -85.516 tors. eta vs tors. theta energy: -68.053 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: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -1224.387414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.387414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.481990 (E_RNA) where: Base-Base interactions energy: -730.894 where: short stacking energy: -361.499 Base-Backbone interact. energy: -1.759 local terms energy: -492.829235 where: bonds (distance) C4'-P energy: -138.383 bonds (distance) P-C4' energy: -115.326 flat angles C4'-P-C4' energy: -139.946 flat angles P-C4'-P energy: -54.514 tors. eta vs tors. theta energy: -44.661 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -3056.363872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3056.363872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3057.077450 (E_RNA) where: Base-Base interactions energy: -2129.258 where: short stacking energy: -920.340 Base-Backbone interact. energy: -6.053 local terms energy: -921.766188 where: bonds (distance) C4'-P energy: -159.339 bonds (distance) P-C4' energy: -168.358 flat angles C4'-P-C4' energy: -192.912 flat angles P-C4'-P energy: -130.000 tors. eta vs tors. theta energy: -271.156 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: 2, replica: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -2931.259619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2931.259619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2931.623441 (E_RNA) where: Base-Base interactions energy: -2068.113 where: short stacking energy: -872.570 Base-Backbone interact. energy: -5.311 local terms energy: -858.199895 where: bonds (distance) C4'-P energy: -144.814 bonds (distance) P-C4' energy: -168.113 flat angles C4'-P-C4' energy: -190.212 flat angles P-C4'-P energy: -110.157 tors. eta vs tors. theta energy: -244.904 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: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -2844.859326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2844.859326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2845.446556 (E_RNA) where: Base-Base interactions energy: -1997.057 where: short stacking energy: -854.563 Base-Backbone interact. energy: -5.084 local terms energy: -843.305831 where: bonds (distance) C4'-P energy: -146.646 bonds (distance) P-C4' energy: -154.229 flat angles C4'-P-C4' energy: -179.207 flat angles P-C4'-P energy: -127.794 tors. eta vs tors. theta energy: -235.430 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: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -2721.822961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.822961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.215020 (E_RNA) where: Base-Base interactions energy: -1900.284 where: short stacking energy: -794.663 Base-Backbone interact. energy: -1.344 local terms energy: -820.587076 where: bonds (distance) C4'-P energy: -140.085 bonds (distance) P-C4' energy: -167.716 flat angles C4'-P-C4' energy: -179.731 flat angles P-C4'-P energy: -118.215 tors. eta vs tors. theta energy: -214.841 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: 5, replica: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -2494.866486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.866486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.563412 (E_RNA) where: Base-Base interactions energy: -1729.278 where: short stacking energy: -763.861 Base-Backbone interact. energy: -0.836 local terms energy: -765.449869 where: bonds (distance) C4'-P energy: -126.174 bonds (distance) P-C4' energy: -161.321 flat angles C4'-P-C4' energy: -176.782 flat angles P-C4'-P energy: -97.840 tors. eta vs tors. theta energy: -203.333 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: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -2437.760003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.760003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.618115 (E_RNA) where: Base-Base interactions energy: -1700.084 where: short stacking energy: -727.626 Base-Backbone interact. energy: -3.063 local terms energy: -735.470491 where: bonds (distance) C4'-P energy: -156.747 bonds (distance) P-C4' energy: -140.377 flat angles C4'-P-C4' energy: -153.628 flat angles P-C4'-P energy: -102.072 tors. eta vs tors. theta energy: -182.646 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: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -2168.530125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.530125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.988045 (E_RNA) where: Base-Base interactions energy: -1492.691 where: short stacking energy: -641.308 Base-Backbone interact. energy: 8.135 local terms energy: -684.431991 where: bonds (distance) C4'-P energy: -147.756 bonds (distance) P-C4' energy: -136.887 flat angles C4'-P-C4' energy: -142.069 flat angles P-C4'-P energy: -108.245 tors. eta vs tors. theta energy: -149.476 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: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1964.988514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.988514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.292729 (E_RNA) where: Base-Base interactions energy: -1313.315 where: short stacking energy: -561.077 Base-Backbone interact. energy: -3.332 local terms energy: -648.646052 where: bonds (distance) C4'-P energy: -136.385 bonds (distance) P-C4' energy: -121.840 flat angles C4'-P-C4' energy: -170.567 flat angles P-C4'-P energy: -93.104 tors. eta vs tors. theta energy: -126.750 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: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1516.333409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.333409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.880421 (E_RNA) where: Base-Base interactions energy: -970.862 where: short stacking energy: -438.588 Base-Backbone interact. energy: 4.064 local terms energy: -550.082463 where: bonds (distance) C4'-P energy: -136.077 bonds (distance) P-C4' energy: -147.074 flat angles C4'-P-C4' energy: -119.091 flat angles P-C4'-P energy: -68.669 tors. eta vs tors. theta energy: -79.171 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: 10, replica: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -1217.147910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.147910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.905531 (E_RNA) where: Base-Base interactions energy: -717.212 where: short stacking energy: -352.582 Base-Backbone interact. energy: -1.651 local terms energy: -499.043186 where: bonds (distance) C4'-P energy: -115.185 bonds (distance) P-C4' energy: -139.742 flat angles C4'-P-C4' energy: -125.014 flat angles P-C4'-P energy: -68.249 tors. eta vs tors. theta energy: -50.854 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: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -3040.591194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3040.591194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3041.061812 (E_RNA) where: Base-Base interactions energy: -2126.321 where: short stacking energy: -925.222 Base-Backbone interact. energy: -4.308 local terms energy: -910.433077 where: bonds (distance) C4'-P energy: -161.660 bonds (distance) P-C4' energy: -173.324 flat angles C4'-P-C4' energy: -195.992 flat angles P-C4'-P energy: -126.862 tors. eta vs tors. theta energy: -252.595 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: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -2984.661404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2984.661404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2984.905531 (E_RNA) where: Base-Base interactions energy: -2086.771 where: short stacking energy: -887.191 Base-Backbone interact. energy: -2.349 local terms energy: -895.785620 where: bonds (distance) C4'-P energy: -151.465 bonds (distance) P-C4' energy: -164.847 flat angles C4'-P-C4' energy: -192.178 flat angles P-C4'-P energy: -140.584 tors. eta vs tors. theta energy: -246.711 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: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -2884.330981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2884.330981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.517191 (E_RNA) where: Base-Base interactions energy: -2023.558 where: short stacking energy: -855.366 Base-Backbone interact. energy: -4.561 local terms energy: -856.397331 where: bonds (distance) C4'-P energy: -135.651 bonds (distance) P-C4' energy: -166.141 flat angles C4'-P-C4' energy: -183.388 flat angles P-C4'-P energy: -131.695 tors. eta vs tors. theta energy: -239.523 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: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -2677.160370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.160370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.501414 (E_RNA) where: Base-Base interactions energy: -1863.937 where: short stacking energy: -773.610 Base-Backbone interact. energy: -0.535 local terms energy: -813.029101 where: bonds (distance) C4'-P energy: -143.899 bonds (distance) P-C4' energy: -152.315 flat angles C4'-P-C4' energy: -187.614 flat angles P-C4'-P energy: -118.842 tors. eta vs tors. theta energy: -210.359 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: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -2505.911453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.911453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.853560 (E_RNA) where: Base-Base interactions energy: -1739.416 where: short stacking energy: -779.288 Base-Backbone interact. energy: -0.520 local terms energy: -766.917254 where: bonds (distance) C4'-P energy: -130.574 bonds (distance) P-C4' energy: -148.963 flat angles C4'-P-C4' energy: -177.126 flat angles P-C4'-P energy: -99.174 tors. eta vs tors. theta energy: -211.080 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: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -2500.565482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.565482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.482978 (E_RNA) where: Base-Base interactions energy: -1771.047 where: short stacking energy: -735.223 Base-Backbone interact. energy: 3.634 local terms energy: -734.069219 where: bonds (distance) C4'-P energy: -135.690 bonds (distance) P-C4' energy: -140.156 flat angles C4'-P-C4' energy: -162.075 flat angles P-C4'-P energy: -101.951 tors. eta vs tors. theta energy: -194.197 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: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -2199.145724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.145724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.959783 (E_RNA) where: Base-Base interactions energy: -1531.604 where: short stacking energy: -660.827 Base-Backbone interact. energy: -1.755 local terms energy: -666.600315 where: bonds (distance) C4'-P energy: -122.453 bonds (distance) P-C4' energy: -131.602 flat angles C4'-P-C4' energy: -148.047 flat angles P-C4'-P energy: -105.222 tors. eta vs tors. theta energy: -159.276 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: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1963.720005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.720005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.430079 (E_RNA) where: Base-Base interactions energy: -1328.417 where: short stacking energy: -593.812 Base-Backbone interact. energy: -4.723 local terms energy: -631.289713 where: bonds (distance) C4'-P energy: -135.525 bonds (distance) P-C4' energy: -126.456 flat angles C4'-P-C4' energy: -145.823 flat angles P-C4'-P energy: -106.344 tors. eta vs tors. theta energy: -117.142 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: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -1554.596870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.596870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.484598 (E_RNA) where: Base-Base interactions energy: -968.498 where: short stacking energy: -467.073 Base-Backbone interact. energy: -0.318 local terms energy: -586.668597 where: bonds (distance) C4'-P energy: -146.094 bonds (distance) P-C4' energy: -138.888 flat angles C4'-P-C4' energy: -151.170 flat angles P-C4'-P energy: -76.921 tors. eta vs tors. theta energy: -73.595 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: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -1234.684494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.684494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.903546 (E_RNA) where: Base-Base interactions energy: -722.083 where: short stacking energy: -375.849 Base-Backbone interact. energy: 2.526 local terms energy: -516.346679 where: bonds (distance) C4'-P energy: -124.610 bonds (distance) P-C4' energy: -143.523 flat angles C4'-P-C4' energy: -121.896 flat angles P-C4'-P energy: -73.560 tors. eta vs tors. theta energy: -52.757 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: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -3046.985812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3046.985812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3047.233453 (E_RNA) where: Base-Base interactions energy: -2133.469 where: short stacking energy: -910.483 Base-Backbone interact. energy: -4.253 local terms energy: -909.511421 where: bonds (distance) C4'-P energy: -165.450 bonds (distance) P-C4' energy: -168.978 flat angles C4'-P-C4' energy: -187.651 flat angles P-C4'-P energy: -130.610 tors. eta vs tors. theta energy: -256.821 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: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -3025.498858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3025.498858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3025.734852 (E_RNA) where: Base-Base interactions energy: -2124.003 where: short stacking energy: -935.697 Base-Backbone interact. energy: 0.279 local terms energy: -902.011068 where: bonds (distance) C4'-P energy: -161.511 bonds (distance) P-C4' energy: -159.214 flat angles C4'-P-C4' energy: -189.464 flat angles P-C4'-P energy: -132.973 tors. eta vs tors. theta energy: -258.849 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: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -2867.292705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2867.292705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2867.941067 (E_RNA) where: Base-Base interactions energy: -2026.483 where: short stacking energy: -888.695 Base-Backbone interact. energy: -2.829 local terms energy: -838.629128 where: bonds (distance) C4'-P energy: -146.264 bonds (distance) P-C4' energy: -146.948 flat angles C4'-P-C4' energy: -182.457 flat angles P-C4'-P energy: -126.158 tors. eta vs tors. theta energy: -236.802 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: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -2703.650362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.650362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.425449 (E_RNA) where: Base-Base interactions energy: -1879.691 where: short stacking energy: -784.428 Base-Backbone interact. energy: 4.891 local terms energy: -829.625403 where: bonds (distance) C4'-P energy: -153.310 bonds (distance) P-C4' energy: -175.366 flat angles C4'-P-C4' energy: -178.303 flat angles P-C4'-P energy: -110.273 tors. eta vs tors. theta energy: -212.373 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: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -2538.379423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.379423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.997650 (E_RNA) where: Base-Base interactions energy: -1767.072 where: short stacking energy: -731.774 Base-Backbone interact. energy: -2.278 local terms energy: -769.647441 where: bonds (distance) C4'-P energy: -139.811 bonds (distance) P-C4' energy: -156.326 flat angles C4'-P-C4' energy: -169.697 flat angles P-C4'-P energy: -101.660 tors. eta vs tors. theta energy: -202.155 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: 442 Temperature: 1.150000 Total energy: -2484.197380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.197380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.353541 (E_RNA) where: Base-Base interactions energy: -1715.658 where: short stacking energy: -743.352 Base-Backbone interact. energy: -3.266 local terms energy: -765.429173 where: bonds (distance) C4'-P energy: -138.519 bonds (distance) P-C4' energy: -153.076 flat angles C4'-P-C4' energy: -173.559 flat angles P-C4'-P energy: -98.233 tors. eta vs tors. theta energy: -202.042 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: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -2231.532810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.532810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.803012 (E_RNA) where: Base-Base interactions energy: -1514.077 where: short stacking energy: -671.630 Base-Backbone interact. energy: -0.977 local terms energy: -718.748951 where: bonds (distance) C4'-P energy: -130.496 bonds (distance) P-C4' energy: -163.996 flat angles C4'-P-C4' energy: -166.045 flat angles P-C4'-P energy: -100.593 tors. eta vs tors. theta energy: -157.618 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1992.956440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.956440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.386496 (E_RNA) where: Base-Base interactions energy: -1347.710 where: short stacking energy: -580.918 Base-Backbone interact. energy: -2.556 local terms energy: -643.120312 where: bonds (distance) C4'-P energy: -125.612 bonds (distance) P-C4' energy: -132.927 flat angles C4'-P-C4' energy: -146.872 flat angles P-C4'-P energy: -97.526 tors. eta vs tors. theta energy: -140.183 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: 9, replica: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -1535.805685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.805685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.457007 (E_RNA) where: Base-Base interactions energy: -970.321 where: short stacking energy: -455.268 Base-Backbone interact. energy: 1.847 local terms energy: -567.983630 where: bonds (distance) C4'-P energy: -134.644 bonds (distance) P-C4' energy: -158.915 flat angles C4'-P-C4' energy: -119.814 flat angles P-C4'-P energy: -79.582 tors. eta vs tors. theta energy: -75.029 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: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -1321.558279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.558279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.168653 (E_RNA) where: Base-Base interactions energy: -770.208 where: short stacking energy: -383.599 Base-Backbone interact. energy: -0.954 local terms energy: -551.006610 where: bonds (distance) C4'-P energy: -128.252 bonds (distance) P-C4' energy: -132.165 flat angles C4'-P-C4' energy: -136.012 flat angles P-C4'-P energy: -89.325 tors. eta vs tors. theta energy: -65.252 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: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -3038.894422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3038.894422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3040.634504 (E_RNA) where: Base-Base interactions energy: -2142.753 where: short stacking energy: -897.366 Base-Backbone interact. energy: -5.307 local terms energy: -892.574667 where: bonds (distance) C4'-P energy: -154.836 bonds (distance) P-C4' energy: -152.943 flat angles C4'-P-C4' energy: -195.037 flat angles P-C4'-P energy: -130.435 tors. eta vs tors. theta energy: -259.323 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -3018.149873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3018.149873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3018.386014 (E_RNA) where: Base-Base interactions energy: -2103.523 where: short stacking energy: -918.563 Base-Backbone interact. energy: 1.514 local terms energy: -916.376366 where: bonds (distance) C4'-P energy: -155.207 bonds (distance) P-C4' energy: -176.116 flat angles C4'-P-C4' energy: -196.736 flat angles P-C4'-P energy: -134.745 tors. eta vs tors. theta energy: -253.574 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: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -2848.744692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2848.744692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2849.172536 (E_RNA) where: Base-Base interactions energy: -2009.379 where: short stacking energy: -839.918 Base-Backbone interact. energy: 0.141 local terms energy: -839.935211 where: bonds (distance) C4'-P energy: -156.830 bonds (distance) P-C4' energy: -153.036 flat angles C4'-P-C4' energy: -180.646 flat angles P-C4'-P energy: -115.730 tors. eta vs tors. theta energy: -233.693 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: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -2672.651500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.651500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.051878 (E_RNA) where: Base-Base interactions energy: -1884.397 where: short stacking energy: -782.125 Base-Backbone interact. energy: 1.271 local terms energy: -789.925091 where: bonds (distance) C4'-P energy: -162.650 bonds (distance) P-C4' energy: -135.261 flat angles C4'-P-C4' energy: -146.347 flat angles P-C4'-P energy: -134.172 tors. eta vs tors. theta energy: -211.495 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: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -2576.356234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.356234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.197871 (E_RNA) where: Base-Base interactions energy: -1779.027 where: short stacking energy: -761.842 Base-Backbone interact. energy: 0.683 local terms energy: -798.853718 where: bonds (distance) C4'-P energy: -141.247 bonds (distance) P-C4' energy: -148.374 flat angles C4'-P-C4' energy: -164.596 flat angles P-C4'-P energy: -128.631 tors. eta vs tors. theta energy: -216.005 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: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -2458.906057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.906057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.475977 (E_RNA) where: Base-Base interactions energy: -1719.022 where: short stacking energy: -750.232 Base-Backbone interact. energy: -4.082 local terms energy: -736.371999 where: bonds (distance) C4'-P energy: -132.382 bonds (distance) P-C4' energy: -136.601 flat angles C4'-P-C4' energy: -170.266 flat angles P-C4'-P energy: -107.298 tors. eta vs tors. theta energy: -189.825 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: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -2162.785849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.785849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.910859 (E_RNA) where: Base-Base interactions energy: -1502.000 where: short stacking energy: -629.041 Base-Backbone interact. energy: -5.328 local terms energy: -656.582536 where: bonds (distance) C4'-P energy: -125.245 bonds (distance) P-C4' energy: -144.029 flat angles C4'-P-C4' energy: -147.903 flat angles P-C4'-P energy: -102.006 tors. eta vs tors. theta energy: -137.399 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: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1946.473492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.473492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.836630 (E_RNA) where: Base-Base interactions energy: -1328.299 where: short stacking energy: -559.426 Base-Backbone interact. energy: -0.633 local terms energy: -617.904154 where: bonds (distance) C4'-P energy: -122.968 bonds (distance) P-C4' energy: -110.721 flat angles C4'-P-C4' energy: -154.470 flat angles P-C4'-P energy: -100.232 tors. eta vs tors. theta energy: -129.512 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: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -1515.497311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.497311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.834343 (E_RNA) where: Base-Base interactions energy: -949.383 where: short stacking energy: -456.367 Base-Backbone interact. energy: 0.284 local terms energy: -566.735321 where: bonds (distance) C4'-P energy: -122.566 bonds (distance) P-C4' energy: -141.038 flat angles C4'-P-C4' energy: -134.491 flat angles P-C4'-P energy: -82.935 tors. eta vs tors. theta energy: -85.705 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: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -1320.748771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.748771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.728761 (E_RNA) where: Base-Base interactions energy: -772.126 where: short stacking energy: -402.712 Base-Backbone interact. energy: 0.701 local terms energy: -550.303819 where: bonds (distance) C4'-P energy: -117.250 bonds (distance) P-C4' energy: -137.640 flat angles C4'-P-C4' energy: -135.163 flat angles P-C4'-P energy: -96.711 tors. eta vs tors. theta energy: -63.540 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: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -3042.000535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3042.000535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3042.812856 (E_RNA) where: Base-Base interactions energy: -2138.179 where: short stacking energy: -921.941 Base-Backbone interact. energy: -3.060 local terms energy: -901.574351 where: bonds (distance) C4'-P energy: -157.106 bonds (distance) P-C4' energy: -164.212 flat angles C4'-P-C4' energy: -194.097 flat angles P-C4'-P energy: -127.685 tors. eta vs tors. theta energy: -258.475 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: 2, replica: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -2973.483512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2973.483512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2973.865956 (E_RNA) where: Base-Base interactions energy: -2058.191 where: short stacking energy: -881.038 Base-Backbone interact. energy: -1.425 local terms energy: -914.250633 where: bonds (distance) C4'-P energy: -180.698 bonds (distance) P-C4' energy: -161.188 flat angles C4'-P-C4' energy: -195.978 flat angles P-C4'-P energy: -125.824 tors. eta vs tors. theta energy: -250.563 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: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -2897.513836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2897.513836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2897.963194 (E_RNA) where: Base-Base interactions energy: -2039.090 where: short stacking energy: -853.307 Base-Backbone interact. energy: -1.440 local terms energy: -857.432693 where: bonds (distance) C4'-P energy: -150.525 bonds (distance) P-C4' energy: -158.296 flat angles C4'-P-C4' energy: -188.560 flat angles P-C4'-P energy: -127.658 tors. eta vs tors. theta energy: -232.395 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: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -2725.653442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.653442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.120938 (E_RNA) where: Base-Base interactions energy: -1928.601 where: short stacking energy: -827.862 Base-Backbone interact. energy: -0.725 local terms energy: -796.794712 where: bonds (distance) C4'-P energy: -143.765 bonds (distance) P-C4' energy: -159.289 flat angles C4'-P-C4' energy: -167.377 flat angles P-C4'-P energy: -97.431 tors. eta vs tors. theta energy: -228.933 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: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -2502.060709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.060709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.849887 (E_RNA) where: Base-Base interactions energy: -1714.793 where: short stacking energy: -759.954 Base-Backbone interact. energy: -0.868 local terms energy: -787.189035 where: bonds (distance) C4'-P energy: -143.016 bonds (distance) P-C4' energy: -158.301 flat angles C4'-P-C4' energy: -170.592 flat angles P-C4'-P energy: -117.545 tors. eta vs tors. theta energy: -197.736 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: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -2449.302835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.302835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.562620 (E_RNA) where: Base-Base interactions energy: -1698.953 where: short stacking energy: -727.741 Base-Backbone interact. energy: 1.301 local terms energy: -751.910695 where: bonds (distance) C4'-P energy: -141.185 bonds (distance) P-C4' energy: -154.407 flat angles C4'-P-C4' energy: -154.447 flat angles P-C4'-P energy: -102.219 tors. eta vs tors. theta energy: -199.652 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: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -2253.875146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.875146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.051540 (E_RNA) where: Base-Base interactions energy: -1576.080 where: short stacking energy: -687.154 Base-Backbone interact. energy: -2.343 local terms energy: -676.628112 where: bonds (distance) C4'-P energy: -125.293 bonds (distance) P-C4' energy: -139.211 flat angles C4'-P-C4' energy: -150.147 flat angles P-C4'-P energy: -100.940 tors. eta vs tors. theta energy: -161.038 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: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -1929.620183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.620183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.727501 (E_RNA) where: Base-Base interactions energy: -1280.916 where: short stacking energy: -566.589 Base-Backbone interact. energy: -2.778 local terms energy: -647.032999 where: bonds (distance) C4'-P energy: -139.878 bonds (distance) P-C4' energy: -136.300 flat angles C4'-P-C4' energy: -153.276 flat angles P-C4'-P energy: -92.022 tors. eta vs tors. theta energy: -125.558 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: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -1483.117919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.117919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.680322 (E_RNA) where: Base-Base interactions energy: -909.626 where: short stacking energy: -415.960 Base-Backbone interact. energy: 1.689 local terms energy: -576.743077 where: bonds (distance) C4'-P energy: -145.751 bonds (distance) P-C4' energy: -141.605 flat angles C4'-P-C4' energy: -134.766 flat angles P-C4'-P energy: -91.467 tors. eta vs tors. theta energy: -63.154 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: 10, replica: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -1361.455649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.455649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.047266 (E_RNA) where: Base-Base interactions energy: -852.355 where: short stacking energy: -373.844 Base-Backbone interact. energy: -1.702 local terms energy: -507.991150 where: bonds (distance) C4'-P energy: -107.714 bonds (distance) P-C4' energy: -134.627 flat angles C4'-P-C4' energy: -123.543 flat angles P-C4'-P energy: -74.167 tors. eta vs tors. theta energy: -67.941 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: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -3040.141107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3040.141107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3040.781738 (E_RNA) where: Base-Base interactions energy: -2150.818 where: short stacking energy: -895.001 Base-Backbone interact. energy: -3.293 local terms energy: -886.670774 where: bonds (distance) C4'-P energy: -167.520 bonds (distance) P-C4' energy: -161.053 flat angles C4'-P-C4' energy: -193.724 flat angles P-C4'-P energy: -112.098 tors. eta vs tors. theta energy: -252.276 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: 445 Temperature: 0.950000 Total energy: -2968.441023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2968.441023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2968.948620 (E_RNA) where: Base-Base interactions energy: -2089.248 where: short stacking energy: -911.591 Base-Backbone interact. energy: -3.400 local terms energy: -876.300697 where: bonds (distance) C4'-P energy: -165.588 bonds (distance) P-C4' energy: -141.116 flat angles C4'-P-C4' energy: -189.908 flat angles P-C4'-P energy: -125.526 tors. eta vs tors. theta energy: -254.162 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: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -2883.630185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2883.630185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.024042 (E_RNA) where: Base-Base interactions energy: -2015.882 where: short stacking energy: -852.688 Base-Backbone interact. energy: 0.758 local terms energy: -868.900190 where: bonds (distance) C4'-P energy: -158.748 bonds (distance) P-C4' energy: -156.704 flat angles C4'-P-C4' energy: -189.837 flat angles P-C4'-P energy: -127.825 tors. eta vs tors. theta energy: -235.786 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: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -2713.252739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.252739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.099599 (E_RNA) where: Base-Base interactions energy: -1884.498 where: short stacking energy: -816.248 Base-Backbone interact. energy: -2.735 local terms energy: -826.866433 where: bonds (distance) C4'-P energy: -146.297 bonds (distance) P-C4' energy: -146.186 flat angles C4'-P-C4' energy: -179.335 flat angles P-C4'-P energy: -109.207 tors. eta vs tors. theta energy: -245.840 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: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -2540.740733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.740733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.052129 (E_RNA) where: Base-Base interactions energy: -1786.086 where: short stacking energy: -779.679 Base-Backbone interact. energy: -0.804 local terms energy: -754.162770 where: bonds (distance) C4'-P energy: -142.220 bonds (distance) P-C4' energy: -147.225 flat angles C4'-P-C4' energy: -163.782 flat angles P-C4'-P energy: -109.946 tors. eta vs tors. theta energy: -190.989 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: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -2505.782029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.782029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.640681 (E_RNA) where: Base-Base interactions energy: -1741.143 where: short stacking energy: -767.782 Base-Backbone interact. energy: 0.902 local terms energy: -766.399459 where: bonds (distance) C4'-P energy: -143.769 bonds (distance) P-C4' energy: -140.776 flat angles C4'-P-C4' energy: -165.768 flat angles P-C4'-P energy: -91.618 tors. eta vs tors. theta energy: -224.469 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: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -2186.019570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.019570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.879269 (E_RNA) where: Base-Base interactions energy: -1478.755 where: short stacking energy: -636.859 Base-Backbone interact. energy: -2.637 local terms energy: -705.487340 where: bonds (distance) C4'-P energy: -131.769 bonds (distance) P-C4' energy: -140.731 flat angles C4'-P-C4' energy: -168.581 flat angles P-C4'-P energy: -116.233 tors. eta vs tors. theta energy: -148.173 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: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -1978.567883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.567883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.391258 (E_RNA) where: Base-Base interactions energy: -1358.131 where: short stacking energy: -595.077 Base-Backbone interact. energy: 0.631 local terms energy: -621.890835 where: bonds (distance) C4'-P energy: -124.079 bonds (distance) P-C4' energy: -139.469 flat angles C4'-P-C4' energy: -152.256 flat angles P-C4'-P energy: -79.137 tors. eta vs tors. theta energy: -126.949 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: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -1467.539986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.539986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.148145 (E_RNA) where: Base-Base interactions energy: -913.161 where: short stacking energy: -443.189 Base-Backbone interact. energy: 3.425 local terms energy: -558.411876 where: bonds (distance) C4'-P energy: -132.553 bonds (distance) P-C4' energy: -138.932 flat angles C4'-P-C4' energy: -116.072 flat angles P-C4'-P energy: -85.573 tors. eta vs tors. theta energy: -85.282 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: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -1360.853101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.853101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.823937 (E_RNA) where: Base-Base interactions energy: -853.794 where: short stacking energy: -418.919 Base-Backbone interact. energy: -3.196 local terms energy: -504.833956 where: bonds (distance) C4'-P energy: -137.352 bonds (distance) P-C4' energy: -116.933 flat angles C4'-P-C4' energy: -126.827 flat angles P-C4'-P energy: -75.146 tors. eta vs tors. theta energy: -48.576 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: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -3031.421474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3031.421474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3031.981913 (E_RNA) where: Base-Base interactions energy: -2113.829 where: short stacking energy: -905.872 Base-Backbone interact. energy: -5.065 local terms energy: -913.087832 where: bonds (distance) C4'-P energy: -140.414 bonds (distance) P-C4' energy: -174.378 flat angles C4'-P-C4' energy: -199.235 flat angles P-C4'-P energy: -134.860 tors. eta vs tors. theta energy: -264.202 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: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -2937.592352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2937.592352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2937.934301 (E_RNA) where: Base-Base interactions energy: -2039.235 where: short stacking energy: -888.464 Base-Backbone interact. energy: 0.041 local terms energy: -898.739703 where: bonds (distance) C4'-P energy: -149.453 bonds (distance) P-C4' energy: -168.461 flat angles C4'-P-C4' energy: -198.141 flat angles P-C4'-P energy: -127.093 tors. eta vs tors. theta energy: -255.592 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: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -2882.871849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2882.871849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2883.393880 (E_RNA) where: Base-Base interactions energy: -2038.560 where: short stacking energy: -840.280 Base-Backbone interact. energy: 1.527 local terms energy: -846.361137 where: bonds (distance) C4'-P energy: -139.644 bonds (distance) P-C4' energy: -158.671 flat angles C4'-P-C4' energy: -191.077 flat angles P-C4'-P energy: -122.674 tors. eta vs tors. theta energy: -234.295 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: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -2743.029039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.029039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.575201 (E_RNA) where: Base-Base interactions energy: -1895.402 where: short stacking energy: -796.535 Base-Backbone interact. energy: -3.099 local terms energy: -845.073642 where: bonds (distance) C4'-P energy: -150.229 bonds (distance) P-C4' energy: -164.011 flat angles C4'-P-C4' energy: -180.610 flat angles P-C4'-P energy: -121.819 tors. eta vs tors. theta energy: -228.404 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: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -2571.013099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.013099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.560422 (E_RNA) where: Base-Base interactions energy: -1795.746 where: short stacking energy: -725.582 Base-Backbone interact. energy: -2.146 local terms energy: -773.668259 where: bonds (distance) C4'-P energy: -146.649 bonds (distance) P-C4' energy: -158.015 flat angles C4'-P-C4' energy: -164.423 flat angles P-C4'-P energy: -119.220 tors. eta vs tors. theta energy: -185.360 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: 6, replica: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -2470.974677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.974677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.177552 (E_RNA) where: Base-Base interactions energy: -1726.409 where: short stacking energy: -750.240 Base-Backbone interact. energy: -3.998 local terms energy: -740.770369 where: bonds (distance) C4'-P energy: -141.960 bonds (distance) P-C4' energy: -129.022 flat angles C4'-P-C4' energy: -157.100 flat angles P-C4'-P energy: -90.231 tors. eta vs tors. theta energy: -222.458 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: 7, replica: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -2124.097434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.097434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.615178 (E_RNA) where: Base-Base interactions energy: -1454.801 where: short stacking energy: -592.613 Base-Backbone interact. energy: 0.126 local terms energy: -671.939690 where: bonds (distance) C4'-P energy: -127.327 bonds (distance) P-C4' energy: -149.409 flat angles C4'-P-C4' energy: -136.349 flat angles P-C4'-P energy: -103.675 tors. eta vs tors. theta energy: -155.180 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -2030.303167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.303167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.502137 (E_RNA) where: Base-Base interactions energy: -1373.758 where: short stacking energy: -596.621 Base-Backbone interact. energy: -0.486 local terms energy: -657.258259 where: bonds (distance) C4'-P energy: -133.075 bonds (distance) P-C4' energy: -126.575 flat angles C4'-P-C4' energy: -144.985 flat angles P-C4'-P energy: -102.159 tors. eta vs tors. theta energy: -150.465 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: 9, replica: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -1496.145968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.145968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.585364 (E_RNA) where: Base-Base interactions energy: -963.536 where: short stacking energy: -435.620 Base-Backbone interact. energy: -2.430 local terms energy: -530.619384 where: bonds (distance) C4'-P energy: -124.017 bonds (distance) P-C4' energy: -130.730 flat angles C4'-P-C4' energy: -136.356 flat angles P-C4'-P energy: -67.640 tors. eta vs tors. theta energy: -71.876 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: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -1324.454621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.454621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.077237 (E_RNA) where: Base-Base interactions energy: -799.366 where: short stacking energy: -390.199 Base-Backbone interact. energy: 2.561 local terms energy: -528.272978 where: bonds (distance) C4'-P energy: -129.114 bonds (distance) P-C4' energy: -128.615 flat angles C4'-P-C4' energy: -128.240 flat angles P-C4'-P energy: -89.365 tors. eta vs tors. theta energy: -52.939 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: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -3086.357781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3086.357781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3086.873130 (E_RNA) where: Base-Base interactions energy: -2147.327 where: short stacking energy: -906.960 Base-Backbone interact. energy: -4.463 local terms energy: -935.083897 where: bonds (distance) C4'-P energy: -162.935 bonds (distance) P-C4' energy: -166.709 flat angles C4'-P-C4' energy: -202.226 flat angles P-C4'-P energy: -139.465 tors. eta vs tors. theta energy: -263.749 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: 2, replica: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -2965.491429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2965.491429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2965.879026 (E_RNA) where: Base-Base interactions energy: -2092.611 where: short stacking energy: -921.670 Base-Backbone interact. energy: -2.793 local terms energy: -870.474837 where: bonds (distance) C4'-P energy: -162.893 bonds (distance) P-C4' energy: -143.650 flat angles C4'-P-C4' energy: -193.082 flat angles P-C4'-P energy: -117.769 tors. eta vs tors. theta energy: -253.080 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: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -2885.237951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2885.237951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2885.782417 (E_RNA) where: Base-Base interactions energy: -2031.390 where: short stacking energy: -851.968 Base-Backbone interact. energy: -2.640 local terms energy: -851.751993 where: bonds (distance) C4'-P energy: -154.434 bonds (distance) P-C4' energy: -152.237 flat angles C4'-P-C4' energy: -190.940 flat angles P-C4'-P energy: -124.915 tors. eta vs tors. theta energy: -229.226 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: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -2691.166568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.166568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.511046 (E_RNA) where: Base-Base interactions energy: -1871.646 where: short stacking energy: -794.437 Base-Backbone interact. energy: 1.020 local terms energy: -820.885536 where: bonds (distance) C4'-P energy: -148.389 bonds (distance) P-C4' energy: -152.139 flat angles C4'-P-C4' energy: -177.790 flat angles P-C4'-P energy: -117.234 tors. eta vs tors. theta energy: -225.335 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: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -2563.869228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.869228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.268832 (E_RNA) where: Base-Base interactions energy: -1794.111 where: short stacking energy: -764.914 Base-Backbone interact. energy: -5.558 local terms energy: -765.600242 where: bonds (distance) C4'-P energy: -142.313 bonds (distance) P-C4' energy: -149.629 flat angles C4'-P-C4' energy: -167.585 flat angles P-C4'-P energy: -118.607 tors. eta vs tors. theta energy: -187.467 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -2480.944348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.944348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.588981 (E_RNA) where: Base-Base interactions energy: -1727.673 where: short stacking energy: -772.095 Base-Backbone interact. energy: -1.780 local terms energy: -752.135931 where: bonds (distance) C4'-P energy: -113.966 bonds (distance) P-C4' energy: -145.110 flat angles C4'-P-C4' energy: -165.717 flat angles P-C4'-P energy: -107.650 tors. eta vs tors. theta energy: -219.692 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: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -2087.467536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.467536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.230806 (E_RNA) where: Base-Base interactions energy: -1405.540 where: short stacking energy: -606.980 Base-Backbone interact. energy: -3.014 local terms energy: -679.676839 where: bonds (distance) C4'-P energy: -144.805 bonds (distance) P-C4' energy: -133.087 flat angles C4'-P-C4' energy: -149.965 flat angles P-C4'-P energy: -105.805 tors. eta vs tors. theta energy: -146.014 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: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -1989.004245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.004245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.869289 (E_RNA) where: Base-Base interactions energy: -1315.850 where: short stacking energy: -578.684 Base-Backbone interact. energy: -1.835 local terms energy: -672.184812 where: bonds (distance) C4'-P energy: -153.261 bonds (distance) P-C4' energy: -128.739 flat angles C4'-P-C4' energy: -141.877 flat angles P-C4'-P energy: -104.646 tors. eta vs tors. theta energy: -143.661 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: 9, replica: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -1464.839733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.839733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.996597 (E_RNA) where: Base-Base interactions energy: -904.851 where: short stacking energy: -428.558 Base-Backbone interact. energy: 1.033 local terms energy: -561.178703 where: bonds (distance) C4'-P energy: -145.176 bonds (distance) P-C4' energy: -144.441 flat angles C4'-P-C4' energy: -124.216 flat angles P-C4'-P energy: -76.743 tors. eta vs tors. theta energy: -70.603 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -1271.806946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.806946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.215392 (E_RNA) where: Base-Base interactions energy: -777.974 where: short stacking energy: -370.065 Base-Backbone interact. energy: 1.294 local terms energy: -495.535987 where: bonds (distance) C4'-P energy: -134.213 bonds (distance) P-C4' energy: -131.124 flat angles C4'-P-C4' energy: -117.424 flat angles P-C4'-P energy: -71.984 tors. eta vs tors. theta energy: -40.791 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: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -3056.092412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3056.092412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3056.325740 (E_RNA) where: Base-Base interactions energy: -2148.246 where: short stacking energy: -903.575 Base-Backbone interact. energy: -1.447 local terms energy: -906.632957 where: bonds (distance) C4'-P energy: -167.493 bonds (distance) P-C4' energy: -167.060 flat angles C4'-P-C4' energy: -184.824 flat angles P-C4'-P energy: -128.432 tors. eta vs tors. theta energy: -258.824 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: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -2948.551631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2948.551631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2949.299438 (E_RNA) where: Base-Base interactions energy: -2067.601 where: short stacking energy: -895.476 Base-Backbone interact. energy: -1.295 local terms energy: -880.403420 where: bonds (distance) C4'-P energy: -152.801 bonds (distance) P-C4' energy: -161.339 flat angles C4'-P-C4' energy: -199.029 flat angles P-C4'-P energy: -117.682 tors. eta vs tors. theta energy: -249.552 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: 3, replica: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -2883.784789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2883.784789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.287398 (E_RNA) where: Base-Base interactions energy: -2056.589 where: short stacking energy: -879.525 Base-Backbone interact. energy: 1.093 local terms energy: -828.791188 where: bonds (distance) C4'-P energy: -139.273 bonds (distance) P-C4' energy: -158.445 flat angles C4'-P-C4' energy: -185.205 flat angles P-C4'-P energy: -118.082 tors. eta vs tors. theta energy: -227.787 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: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -2686.555655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.555655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.274284 (E_RNA) where: Base-Base interactions energy: -1872.650 where: short stacking energy: -788.175 Base-Backbone interact. energy: -1.229 local terms energy: -813.395925 where: bonds (distance) C4'-P energy: -136.681 bonds (distance) P-C4' energy: -174.273 flat angles C4'-P-C4' energy: -179.902 flat angles P-C4'-P energy: -95.700 tors. eta vs tors. theta energy: -226.841 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: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -2500.121355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.121355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.691151 (E_RNA) where: Base-Base interactions energy: -1767.583 where: short stacking energy: -736.490 Base-Backbone interact. energy: -1.500 local terms energy: -731.608999 where: bonds (distance) C4'-P energy: -126.505 bonds (distance) P-C4' energy: -147.754 flat angles C4'-P-C4' energy: -174.234 flat angles P-C4'-P energy: -113.644 tors. eta vs tors. theta energy: -169.472 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: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -2454.694288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.694288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.907869 (E_RNA) where: Base-Base interactions energy: -1670.568 where: short stacking energy: -722.974 Base-Backbone interact. energy: -1.307 local terms energy: -783.032939 where: bonds (distance) C4'-P energy: -144.910 bonds (distance) P-C4' energy: -141.866 flat angles C4'-P-C4' energy: -168.132 flat angles P-C4'-P energy: -115.487 tors. eta vs tors. theta energy: -212.638 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: 7, replica: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -2050.550788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.550788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.068853 (E_RNA) where: Base-Base interactions energy: -1397.304 where: short stacking energy: -655.316 Base-Backbone interact. energy: -1.884 local terms energy: -651.880437 where: bonds (distance) C4'-P energy: -123.822 bonds (distance) P-C4' energy: -144.018 flat angles C4'-P-C4' energy: -143.345 flat angles P-C4'-P energy: -90.123 tors. eta vs tors. theta energy: -150.572 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: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1930.842540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.842540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.185586 (E_RNA) where: Base-Base interactions energy: -1307.169 where: short stacking energy: -569.666 Base-Backbone interact. energy: -2.544 local terms energy: -621.472392 where: bonds (distance) C4'-P energy: -120.968 bonds (distance) P-C4' energy: -131.881 flat angles C4'-P-C4' energy: -134.895 flat angles P-C4'-P energy: -106.607 tors. eta vs tors. theta energy: -127.122 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: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -1498.227538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.227538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.828028 (E_RNA) where: Base-Base interactions energy: -958.577 where: short stacking energy: -446.719 Base-Backbone interact. energy: -2.095 local terms energy: -538.155419 where: bonds (distance) C4'-P energy: -142.935 bonds (distance) P-C4' energy: -126.794 flat angles C4'-P-C4' energy: -138.729 flat angles P-C4'-P energy: -56.479 tors. eta vs tors. theta energy: -73.218 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: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1279.355902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.355902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.673448 (E_RNA) where: Base-Base interactions energy: -796.074 where: short stacking energy: -401.043 Base-Backbone interact. energy: -1.268 local terms energy: -483.331321 where: bonds (distance) C4'-P energy: -130.299 bonds (distance) P-C4' energy: -122.767 flat angles C4'-P-C4' energy: -132.497 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -64.327 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -3021.514814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3021.514814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3021.912546 (E_RNA) where: Base-Base interactions energy: -2123.955 where: short stacking energy: -900.024 Base-Backbone interact. energy: -2.618 local terms energy: -895.340008 where: bonds (distance) C4'-P energy: -155.539 bonds (distance) P-C4' energy: -161.182 flat angles C4'-P-C4' energy: -192.187 flat angles P-C4'-P energy: -135.981 tors. eta vs tors. theta energy: -250.452 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: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -2951.608761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2951.608761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2952.102987 (E_RNA) where: Base-Base interactions energy: -2071.853 where: short stacking energy: -896.699 Base-Backbone interact. energy: -6.427 local terms energy: -873.823577 where: bonds (distance) C4'-P energy: -153.252 bonds (distance) P-C4' energy: -174.591 flat angles C4'-P-C4' energy: -177.911 flat angles P-C4'-P energy: -122.862 tors. eta vs tors. theta energy: -245.207 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: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -2864.393509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2864.393509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2864.909939 (E_RNA) where: Base-Base interactions energy: -2034.188 where: short stacking energy: -848.472 Base-Backbone interact. energy: -5.062 local terms energy: -825.659699 where: bonds (distance) C4'-P energy: -139.929 bonds (distance) P-C4' energy: -157.436 flat angles C4'-P-C4' energy: -181.935 flat angles P-C4'-P energy: -111.952 tors. eta vs tors. theta energy: -234.409 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: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -2697.386190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.386190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.941848 (E_RNA) where: Base-Base interactions energy: -1878.969 where: short stacking energy: -796.808 Base-Backbone interact. energy: 0.206 local terms energy: -819.178046 where: bonds (distance) C4'-P energy: -152.674 bonds (distance) P-C4' energy: -148.763 flat angles C4'-P-C4' energy: -177.084 flat angles P-C4'-P energy: -114.635 tors. eta vs tors. theta energy: -226.022 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: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -2525.485650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.485650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.153548 (E_RNA) where: Base-Base interactions energy: -1755.936 where: short stacking energy: -749.983 Base-Backbone interact. energy: 1.050 local terms energy: -771.268187 where: bonds (distance) C4'-P energy: -132.672 bonds (distance) P-C4' energy: -167.466 flat angles C4'-P-C4' energy: -176.630 flat angles P-C4'-P energy: -109.601 tors. eta vs tors. theta energy: -184.900 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: 6, replica: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -2512.547432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.547432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.064030 (E_RNA) where: Base-Base interactions energy: -1708.493 where: short stacking energy: -741.093 Base-Backbone interact. energy: -2.581 local terms energy: -801.990366 where: bonds (distance) C4'-P energy: -153.400 bonds (distance) P-C4' energy: -162.031 flat angles C4'-P-C4' energy: -173.633 flat angles P-C4'-P energy: -104.472 tors. eta vs tors. theta energy: -208.455 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: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -2038.503586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.503586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.547694 (E_RNA) where: Base-Base interactions energy: -1359.517 where: short stacking energy: -610.552 Base-Backbone interact. energy: -0.686 local terms energy: -679.345134 where: bonds (distance) C4'-P energy: -136.804 bonds (distance) P-C4' energy: -137.343 flat angles C4'-P-C4' energy: -154.172 flat angles P-C4'-P energy: -95.590 tors. eta vs tors. theta energy: -155.437 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: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -1962.495960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.495960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.888286 (E_RNA) where: Base-Base interactions energy: -1322.018 where: short stacking energy: -581.434 Base-Backbone interact. energy: -2.943 local terms energy: -638.926586 where: bonds (distance) C4'-P energy: -138.743 bonds (distance) P-C4' energy: -125.217 flat angles C4'-P-C4' energy: -159.600 flat angles P-C4'-P energy: -94.138 tors. eta vs tors. theta energy: -121.229 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: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -1487.922128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.922128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.999820 (E_RNA) where: Base-Base interactions energy: -966.130 where: short stacking energy: -473.380 Base-Backbone interact. energy: -0.355 local terms energy: -522.514256 where: bonds (distance) C4'-P energy: -123.798 bonds (distance) P-C4' energy: -129.236 flat angles C4'-P-C4' energy: -124.664 flat angles P-C4'-P energy: -65.461 tors. eta vs tors. theta energy: -79.356 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: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -1308.472001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.472001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.077605 (E_RNA) where: Base-Base interactions energy: -778.647 where: short stacking energy: -386.172 Base-Backbone interact. energy: 3.568 local terms energy: -533.998097 where: bonds (distance) C4'-P energy: -120.543 bonds (distance) P-C4' energy: -139.710 flat angles C4'-P-C4' energy: -136.923 flat angles P-C4'-P energy: -94.004 tors. eta vs tors. theta energy: -42.819 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: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -3021.728486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3021.728486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3022.286154 (E_RNA) where: Base-Base interactions energy: -2099.440 where: short stacking energy: -879.771 Base-Backbone interact. energy: -2.799 local terms energy: -920.047550 where: bonds (distance) C4'-P energy: -177.513 bonds (distance) P-C4' energy: -155.832 flat angles C4'-P-C4' energy: -202.641 flat angles P-C4'-P energy: -135.164 tors. eta vs tors. theta energy: -248.898 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: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -2980.798837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2980.798837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2981.174412 (E_RNA) where: Base-Base interactions energy: -2066.049 where: short stacking energy: -897.587 Base-Backbone interact. energy: -4.579 local terms energy: -910.546521 where: bonds (distance) C4'-P energy: -172.248 bonds (distance) P-C4' energy: -166.907 flat angles C4'-P-C4' energy: -189.253 flat angles P-C4'-P energy: -124.150 tors. eta vs tors. theta energy: -257.988 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: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -2917.337250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2917.337250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2917.707477 (E_RNA) where: Base-Base interactions energy: -2071.154 where: short stacking energy: -874.194 Base-Backbone interact. energy: -3.026 local terms energy: -843.527326 where: bonds (distance) C4'-P energy: -144.897 bonds (distance) P-C4' energy: -168.630 flat angles C4'-P-C4' energy: -190.880 flat angles P-C4'-P energy: -110.665 tors. eta vs tors. theta energy: -228.456 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: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -2706.030608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2706.030608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.747880 (E_RNA) where: Base-Base interactions energy: -1891.705 where: short stacking energy: -815.389 Base-Backbone interact. energy: -2.536 local terms energy: -812.507306 where: bonds (distance) C4'-P energy: -137.289 bonds (distance) P-C4' energy: -164.023 flat angles C4'-P-C4' energy: -165.305 flat angles P-C4'-P energy: -117.622 tors. eta vs tors. theta energy: -228.268 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: 450 Temperature: 1.100000 Total energy: -2536.319277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.319277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.825755 (E_RNA) where: Base-Base interactions energy: -1780.553 where: short stacking energy: -765.912 Base-Backbone interact. energy: -4.046 local terms energy: -752.226443 where: bonds (distance) C4'-P energy: -139.757 bonds (distance) P-C4' energy: -136.410 flat angles C4'-P-C4' energy: -161.990 flat angles P-C4'-P energy: -107.322 tors. eta vs tors. theta energy: -206.746 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: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -2471.471716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.471716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.184782 (E_RNA) where: Base-Base interactions energy: -1709.038 where: short stacking energy: -760.817 Base-Backbone interact. energy: -6.546 local terms energy: -756.600310 where: bonds (distance) C4'-P energy: -169.316 bonds (distance) P-C4' energy: -119.383 flat angles C4'-P-C4' energy: -156.277 flat angles P-C4'-P energy: -102.085 tors. eta vs tors. theta energy: -209.540 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: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -2029.496074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.496074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.003308 (E_RNA) where: Base-Base interactions energy: -1376.965 where: short stacking energy: -603.147 Base-Backbone interact. energy: 2.863 local terms energy: -655.901260 where: bonds (distance) C4'-P energy: -145.592 bonds (distance) P-C4' energy: -137.421 flat angles C4'-P-C4' energy: -148.627 flat angles P-C4'-P energy: -90.786 tors. eta vs tors. theta energy: -133.475 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: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -1984.007088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.007088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.503055 (E_RNA) where: Base-Base interactions energy: -1354.154 where: short stacking energy: -568.811 Base-Backbone interact. energy: -1.311 local terms energy: -629.038190 where: bonds (distance) C4'-P energy: -151.914 bonds (distance) P-C4' energy: -119.970 flat angles C4'-P-C4' energy: -145.987 flat angles P-C4'-P energy: -76.453 tors. eta vs tors. theta energy: -134.713 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: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -1480.565120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.565120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.932001 (E_RNA) where: Base-Base interactions energy: -895.451 where: short stacking energy: -394.266 Base-Backbone interact. energy: 2.481 local terms energy: -591.962390 where: bonds (distance) C4'-P energy: -162.989 bonds (distance) P-C4' energy: -156.513 flat angles C4'-P-C4' energy: -123.871 flat angles P-C4'-P energy: -90.027 tors. eta vs tors. theta energy: -58.562 Dist. restrs. and SS energy: 4.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -1285.058550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.058550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.460694 (E_RNA) where: Base-Base interactions energy: -766.845 where: short stacking energy: -376.001 Base-Backbone interact. energy: 2.198 local terms energy: -520.814038 where: bonds (distance) C4'-P energy: -140.226 bonds (distance) P-C4' energy: -143.665 flat angles C4'-P-C4' energy: -131.962 flat angles P-C4'-P energy: -61.346 tors. eta vs tors. theta energy: -43.615 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: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -3049.578194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3049.578194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3049.633716 (E_RNA) where: Base-Base interactions energy: -2143.120 where: short stacking energy: -920.751 Base-Backbone interact. energy: -3.517 local terms energy: -902.997141 where: bonds (distance) C4'-P energy: -169.082 bonds (distance) P-C4' energy: -157.326 flat angles C4'-P-C4' energy: -191.466 flat angles P-C4'-P energy: -126.425 tors. eta vs tors. theta energy: -258.698 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -2973.082823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2973.082823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2973.393315 (E_RNA) where: Base-Base interactions energy: -2103.570 where: short stacking energy: -915.442 Base-Backbone interact. energy: 0.098 local terms energy: -869.920766 where: bonds (distance) C4'-P energy: -144.718 bonds (distance) P-C4' energy: -168.123 flat angles C4'-P-C4' energy: -192.327 flat angles P-C4'-P energy: -119.564 tors. eta vs tors. theta energy: -245.189 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: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -2890.823808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2890.823808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.426318 (E_RNA) where: Base-Base interactions energy: -2017.584 where: short stacking energy: -848.990 Base-Backbone interact. energy: 0.961 local terms energy: -874.803794 where: bonds (distance) C4'-P energy: -168.660 bonds (distance) P-C4' energy: -168.525 flat angles C4'-P-C4' energy: -190.216 flat angles P-C4'-P energy: -122.148 tors. eta vs tors. theta energy: -225.255 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: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -2687.235444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.235444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.434215 (E_RNA) where: Base-Base interactions energy: -1865.492 where: short stacking energy: -801.269 Base-Backbone interact. energy: -3.022 local terms energy: -818.919776 where: bonds (distance) C4'-P energy: -157.217 bonds (distance) P-C4' energy: -168.697 flat angles C4'-P-C4' energy: -165.000 flat angles P-C4'-P energy: -121.945 tors. eta vs tors. theta energy: -206.060 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: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -2455.385298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.385298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.974186 (E_RNA) where: Base-Base interactions energy: -1694.308 where: short stacking energy: -718.656 Base-Backbone interact. energy: -1.850 local terms energy: -759.817026 where: bonds (distance) C4'-P energy: -145.367 bonds (distance) P-C4' energy: -144.294 flat angles C4'-P-C4' energy: -169.560 flat angles P-C4'-P energy: -118.143 tors. eta vs tors. theta energy: -182.453 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: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -2522.682735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.682735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.446739 (E_RNA) where: Base-Base interactions energy: -1729.409 where: short stacking energy: -770.347 Base-Backbone interact. energy: -1.934 local terms energy: -792.103158 where: bonds (distance) C4'-P energy: -137.546 bonds (distance) P-C4' energy: -149.870 flat angles C4'-P-C4' energy: -170.391 flat angles P-C4'-P energy: -118.220 tors. eta vs tors. theta energy: -216.077 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: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -2055.235426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.235426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.178309 (E_RNA) where: Base-Base interactions energy: -1382.986 where: short stacking energy: -621.358 Base-Backbone interact. energy: -4.352 local terms energy: -668.840068 where: bonds (distance) C4'-P energy: -148.710 bonds (distance) P-C4' energy: -136.195 flat angles C4'-P-C4' energy: -162.075 flat angles P-C4'-P energy: -93.699 tors. eta vs tors. theta energy: -128.161 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: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -1910.366132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.366132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.974985 (E_RNA) where: Base-Base interactions energy: -1289.042 where: short stacking energy: -550.684 Base-Backbone interact. energy: -4.020 local terms energy: -617.913456 where: bonds (distance) C4'-P energy: -135.300 bonds (distance) P-C4' energy: -134.668 flat angles C4'-P-C4' energy: -144.190 flat angles P-C4'-P energy: -82.546 tors. eta vs tors. theta energy: -121.210 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: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -1441.007914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.007914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.025316 (E_RNA) where: Base-Base interactions energy: -893.213 where: short stacking energy: -429.986 Base-Backbone interact. energy: -0.051 local terms energy: -548.761496 where: bonds (distance) C4'-P energy: -146.669 bonds (distance) P-C4' energy: -114.629 flat angles C4'-P-C4' energy: -118.115 flat angles P-C4'-P energy: -89.249 tors. eta vs tors. theta energy: -80.100 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: 10, replica: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -1284.002470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.002470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.207644 (E_RNA) where: Base-Base interactions energy: -761.636 where: short stacking energy: -367.934 Base-Backbone interact. energy: 3.556 local terms energy: -529.128574 where: bonds (distance) C4'-P energy: -128.526 bonds (distance) P-C4' energy: -148.468 flat angles C4'-P-C4' energy: -132.614 flat angles P-C4'-P energy: -71.069 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -3012.685137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3012.685137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3012.907250 (E_RNA) where: Base-Base interactions energy: -2112.973 where: short stacking energy: -881.063 Base-Backbone interact. energy: -5.353 local terms energy: -894.580945 where: bonds (distance) C4'-P energy: -158.760 bonds (distance) P-C4' energy: -159.712 flat angles C4'-P-C4' energy: -192.136 flat angles P-C4'-P energy: -131.171 tors. eta vs tors. theta energy: -252.801 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: 2, replica: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -2998.629191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2998.629191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2999.009104 (E_RNA) where: Base-Base interactions energy: -2094.088 where: short stacking energy: -914.380 Base-Backbone interact. energy: -3.804 local terms energy: -901.117803 where: bonds (distance) C4'-P energy: -166.313 bonds (distance) P-C4' energy: -162.222 flat angles C4'-P-C4' energy: -187.683 flat angles P-C4'-P energy: -128.696 tors. eta vs tors. theta energy: -256.205 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: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -2846.791284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2846.791284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2847.389896 (E_RNA) where: Base-Base interactions energy: -2007.329 where: short stacking energy: -856.564 Base-Backbone interact. energy: 0.617 local terms energy: -840.678002 where: bonds (distance) C4'-P energy: -139.566 bonds (distance) P-C4' energy: -145.372 flat angles C4'-P-C4' energy: -197.750 flat angles P-C4'-P energy: -120.156 tors. eta vs tors. theta energy: -237.833 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: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -2721.747882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.747882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.782643 (E_RNA) where: Base-Base interactions energy: -1885.032 where: short stacking energy: -805.866 Base-Backbone interact. energy: -0.933 local terms energy: -836.817131 where: bonds (distance) C4'-P energy: -149.946 bonds (distance) P-C4' energy: -164.508 flat angles C4'-P-C4' energy: -174.057 flat angles P-C4'-P energy: -125.282 tors. eta vs tors. theta energy: -223.024 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: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -2557.027782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.027782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.820088 (E_RNA) where: Base-Base interactions energy: -1766.836 where: short stacking energy: -755.738 Base-Backbone interact. energy: 0.107 local terms energy: -791.091520 where: bonds (distance) C4'-P energy: -138.906 bonds (distance) P-C4' energy: -173.136 flat angles C4'-P-C4' energy: -172.336 flat angles P-C4'-P energy: -108.000 tors. eta vs tors. theta energy: -198.713 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: 452 Temperature: 1.150000 Total energy: -2474.381523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.381523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.100547 (E_RNA) where: Base-Base interactions energy: -1671.208 where: short stacking energy: -758.970 Base-Backbone interact. energy: -3.173 local terms energy: -800.719325 where: bonds (distance) C4'-P energy: -143.593 bonds (distance) P-C4' energy: -160.391 flat angles C4'-P-C4' energy: -177.418 flat angles P-C4'-P energy: -116.675 tors. eta vs tors. theta energy: -202.643 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: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1971.470757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.470757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.617594 (E_RNA) where: Base-Base interactions energy: -1308.267 where: short stacking energy: -577.281 Base-Backbone interact. energy: 2.259 local terms energy: -666.609605 where: bonds (distance) C4'-P energy: -139.106 bonds (distance) P-C4' energy: -151.178 flat angles C4'-P-C4' energy: -144.390 flat angles P-C4'-P energy: -106.099 tors. eta vs tors. theta energy: -125.837 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -2025.243275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.243275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.212144 (E_RNA) where: Base-Base interactions energy: -1355.574 where: short stacking energy: -586.853 Base-Backbone interact. energy: 2.539 local terms energy: -673.177551 where: bonds (distance) C4'-P energy: -137.774 bonds (distance) P-C4' energy: -147.406 flat angles C4'-P-C4' energy: -161.001 flat angles P-C4'-P energy: -87.440 tors. eta vs tors. theta energy: -139.557 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: 9, replica: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1451.054660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.054660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.316849 (E_RNA) where: Base-Base interactions energy: -897.716 where: short stacking energy: -406.234 Base-Backbone interact. energy: -0.468 local terms energy: -554.133411 where: bonds (distance) C4'-P energy: -139.199 bonds (distance) P-C4' energy: -143.806 flat angles C4'-P-C4' energy: -134.980 flat angles P-C4'-P energy: -74.603 tors. eta vs tors. theta energy: -61.545 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -1254.525573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.525573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.300037 (E_RNA) where: Base-Base interactions energy: -781.230 where: short stacking energy: -378.385 Base-Backbone interact. energy: -2.234 local terms energy: -471.835649 where: bonds (distance) C4'-P energy: -119.740 bonds (distance) P-C4' energy: -126.733 flat angles C4'-P-C4' energy: -131.959 flat angles P-C4'-P energy: -59.295 tors. eta vs tors. theta energy: -34.109 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: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -3030.787876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3030.787876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3031.355542 (E_RNA) where: Base-Base interactions energy: -2128.517 where: short stacking energy: -877.451 Base-Backbone interact. energy: -3.850 local terms energy: -898.988497 where: bonds (distance) C4'-P energy: -161.906 bonds (distance) P-C4' energy: -156.949 flat angles C4'-P-C4' energy: -200.556 flat angles P-C4'-P energy: -131.336 tors. eta vs tors. theta energy: -248.241 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: 453 Temperature: 0.950000 Total energy: -3012.386065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3012.386065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3012.524697 (E_RNA) where: Base-Base interactions energy: -2130.921 where: short stacking energy: -942.324 Base-Backbone interact. energy: 1.183 local terms energy: -882.786690 where: bonds (distance) C4'-P energy: -140.642 bonds (distance) P-C4' energy: -161.157 flat angles C4'-P-C4' energy: -187.362 flat angles P-C4'-P energy: -137.806 tors. eta vs tors. theta energy: -255.821 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: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -2885.373188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2885.373188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2885.683686 (E_RNA) where: Base-Base interactions energy: -2058.983 where: short stacking energy: -851.647 Base-Backbone interact. energy: -1.907 local terms energy: -824.793394 where: bonds (distance) C4'-P energy: -149.207 bonds (distance) P-C4' energy: -158.701 flat angles C4'-P-C4' energy: -182.630 flat angles P-C4'-P energy: -112.275 tors. eta vs tors. theta energy: -221.981 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: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -2668.609281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.609281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.198914 (E_RNA) where: Base-Base interactions energy: -1854.121 where: short stacking energy: -784.453 Base-Backbone interact. energy: -2.316 local terms energy: -812.761727 where: bonds (distance) C4'-P energy: -151.325 bonds (distance) P-C4' energy: -153.889 flat angles C4'-P-C4' energy: -173.462 flat angles P-C4'-P energy: -116.030 tors. eta vs tors. theta energy: -218.056 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: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -2525.995007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.995007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.404942 (E_RNA) where: Base-Base interactions energy: -1772.444 where: short stacking energy: -757.957 Base-Backbone interact. energy: -4.350 local terms energy: -749.610890 where: bonds (distance) C4'-P energy: -148.774 bonds (distance) P-C4' energy: -130.125 flat angles C4'-P-C4' energy: -177.704 flat angles P-C4'-P energy: -108.567 tors. eta vs tors. theta energy: -184.442 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: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -2482.642844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.642844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.243754 (E_RNA) where: Base-Base interactions energy: -1697.723 where: short stacking energy: -763.576 Base-Backbone interact. energy: 6.582 local terms energy: -792.102593 where: bonds (distance) C4'-P energy: -139.180 bonds (distance) P-C4' energy: -149.841 flat angles C4'-P-C4' energy: -175.444 flat angles P-C4'-P energy: -120.724 tors. eta vs tors. theta energy: -206.913 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: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -2058.855252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.855252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.261941 (E_RNA) where: Base-Base interactions energy: -1374.119 where: short stacking energy: -628.872 Base-Backbone interact. energy: -2.505 local terms energy: -682.637708 where: bonds (distance) C4'-P energy: -148.627 bonds (distance) P-C4' energy: -154.292 flat angles C4'-P-C4' energy: -145.866 flat angles P-C4'-P energy: -95.643 tors. eta vs tors. theta energy: -138.210 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: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -2013.405679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.405679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.083244 (E_RNA) where: Base-Base interactions energy: -1357.992 where: short stacking energy: -607.864 Base-Backbone interact. energy: -0.205 local terms energy: -655.886290 where: bonds (distance) C4'-P energy: -131.319 bonds (distance) P-C4' energy: -155.971 flat angles C4'-P-C4' energy: -138.844 flat angles P-C4'-P energy: -108.569 tors. eta vs tors. theta energy: -121.183 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: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -1528.685389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.685389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.693191 (E_RNA) where: Base-Base interactions energy: -970.318 where: short stacking energy: -457.814 Base-Backbone interact. energy: -1.392 local terms energy: -557.983066 where: bonds (distance) C4'-P energy: -130.107 bonds (distance) P-C4' energy: -144.350 flat angles C4'-P-C4' energy: -139.340 flat angles P-C4'-P energy: -60.790 tors. eta vs tors. theta energy: -83.396 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: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -1235.966958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.966958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.706481 (E_RNA) where: Base-Base interactions energy: -728.366 where: short stacking energy: -347.859 Base-Backbone interact. energy: -2.509 local terms energy: -506.831043 where: bonds (distance) C4'-P energy: -139.178 bonds (distance) P-C4' energy: -143.046 flat angles C4'-P-C4' energy: -133.286 flat angles P-C4'-P energy: -55.547 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: 1.740 (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: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -3039.533001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3039.533001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3039.871868 (E_RNA) where: Base-Base interactions energy: -2120.041 where: short stacking energy: -924.042 Base-Backbone interact. energy: -1.212 local terms energy: -918.618340 where: bonds (distance) C4'-P energy: -178.667 bonds (distance) P-C4' energy: -142.862 flat angles C4'-P-C4' energy: -204.922 flat angles P-C4'-P energy: -134.401 tors. eta vs tors. theta energy: -257.766 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: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -3015.384662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3015.384662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3015.677793 (E_RNA) where: Base-Base interactions energy: -2103.652 where: short stacking energy: -890.161 Base-Backbone interact. energy: -4.957 local terms energy: -907.068705 where: bonds (distance) C4'-P energy: -161.561 bonds (distance) P-C4' energy: -167.798 flat angles C4'-P-C4' energy: -190.748 flat angles P-C4'-P energy: -131.594 tors. eta vs tors. theta energy: -255.367 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: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -2885.001101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2885.001101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2885.868163 (E_RNA) where: Base-Base interactions energy: -2018.403 where: short stacking energy: -850.432 Base-Backbone interact. energy: -0.138 local terms energy: -867.326333 where: bonds (distance) C4'-P energy: -149.497 bonds (distance) P-C4' energy: -170.277 flat angles C4'-P-C4' energy: -193.167 flat angles P-C4'-P energy: -113.141 tors. eta vs tors. theta energy: -241.243 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: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -2695.198008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.198008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.687832 (E_RNA) where: Base-Base interactions energy: -1882.474 where: short stacking energy: -797.750 Base-Backbone interact. energy: -4.112 local terms energy: -809.102370 where: bonds (distance) C4'-P energy: -153.166 bonds (distance) P-C4' energy: -144.959 flat angles C4'-P-C4' energy: -177.350 flat angles P-C4'-P energy: -106.292 tors. eta vs tors. theta energy: -227.335 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: 454 Temperature: 1.100000 Total energy: -2606.356779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.356779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.806084 (E_RNA) where: Base-Base interactions energy: -1795.210 where: short stacking energy: -798.851 Base-Backbone interact. energy: -1.570 local terms energy: -810.026313 where: bonds (distance) C4'-P energy: -157.954 bonds (distance) P-C4' energy: -149.073 flat angles C4'-P-C4' energy: -164.320 flat angles P-C4'-P energy: -111.898 tors. eta vs tors. theta energy: -226.781 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: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -2449.156033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.156033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.000037 (E_RNA) where: Base-Base interactions energy: -1693.943 where: short stacking energy: -698.035 Base-Backbone interact. energy: -2.691 local terms energy: -753.365720 where: bonds (distance) C4'-P energy: -135.454 bonds (distance) P-C4' energy: -153.227 flat angles C4'-P-C4' energy: -167.686 flat angles P-C4'-P energy: -102.445 tors. eta vs tors. theta energy: -194.554 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: 7, replica: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -2169.981473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.981473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.785376 (E_RNA) where: Base-Base interactions energy: -1452.859 where: short stacking energy: -653.360 Base-Backbone interact. energy: -1.723 local terms energy: -716.203192 where: bonds (distance) C4'-P energy: -146.159 bonds (distance) P-C4' energy: -142.742 flat angles C4'-P-C4' energy: -152.356 flat angles P-C4'-P energy: -99.765 tors. eta vs tors. theta energy: -175.181 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: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -2015.309638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.309638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.970581 (E_RNA) where: Base-Base interactions energy: -1360.774 where: short stacking energy: -579.354 Base-Backbone interact. energy: 0.265 local terms energy: -655.461351 where: bonds (distance) C4'-P energy: -114.932 bonds (distance) P-C4' energy: -145.496 flat angles C4'-P-C4' energy: -162.030 flat angles P-C4'-P energy: -104.876 tors. eta vs tors. theta energy: -128.126 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: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -1624.713704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.713704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.769983 (E_RNA) where: Base-Base interactions energy: -1051.652 where: short stacking energy: -490.144 Base-Backbone interact. energy: -2.999 local terms energy: -571.119002 where: bonds (distance) C4'-P energy: -111.604 bonds (distance) P-C4' energy: -121.134 flat angles C4'-P-C4' energy: -144.389 flat angles P-C4'-P energy: -85.461 tors. eta vs tors. theta energy: -108.531 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: 10, replica: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -1294.807873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.807873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.442874 (E_RNA) where: Base-Base interactions energy: -767.690 where: short stacking energy: -373.430 Base-Backbone interact. energy: 2.307 local terms energy: -530.060499 where: bonds (distance) C4'-P energy: -118.686 bonds (distance) P-C4' energy: -144.062 flat angles C4'-P-C4' energy: -119.604 flat angles P-C4'-P energy: -77.866 tors. eta vs tors. theta energy: -69.842 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: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -3068.494703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3068.494703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3068.778415 (E_RNA) where: Base-Base interactions energy: -2136.113 where: short stacking energy: -912.787 Base-Backbone interact. energy: -2.507 local terms energy: -930.158340 where: bonds (distance) C4'-P energy: -184.512 bonds (distance) P-C4' energy: -156.124 flat angles C4'-P-C4' energy: -193.295 flat angles P-C4'-P energy: -134.635 tors. eta vs tors. theta energy: -261.592 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: 455 Temperature: 0.950000 Total energy: -2998.803962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2998.803962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2999.307520 (E_RNA) where: Base-Base interactions energy: -2089.375 where: short stacking energy: -899.372 Base-Backbone interact. energy: -0.393 local terms energy: -909.539664 where: bonds (distance) C4'-P energy: -169.616 bonds (distance) P-C4' energy: -157.804 flat angles C4'-P-C4' energy: -186.377 flat angles P-C4'-P energy: -139.334 tors. eta vs tors. theta energy: -256.408 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: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -2915.457546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2915.457546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2915.955721 (E_RNA) where: Base-Base interactions energy: -2040.748 where: short stacking energy: -860.188 Base-Backbone interact. energy: -3.128 local terms energy: -872.080037 where: bonds (distance) C4'-P energy: -149.929 bonds (distance) P-C4' energy: -175.096 flat angles C4'-P-C4' energy: -172.535 flat angles P-C4'-P energy: -126.965 tors. eta vs tors. theta energy: -247.554 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: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -2718.083368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.083368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.656537 (E_RNA) where: Base-Base interactions energy: -1859.519 where: short stacking energy: -813.913 Base-Backbone interact. energy: -3.039 local terms energy: -856.099267 where: bonds (distance) C4'-P energy: -156.379 bonds (distance) P-C4' energy: -178.321 flat angles C4'-P-C4' energy: -184.457 flat angles P-C4'-P energy: -103.527 tors. eta vs tors. theta energy: -233.416 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: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -2601.536814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.536814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.059969 (E_RNA) where: Base-Base interactions energy: -1823.992 where: short stacking energy: -782.169 Base-Backbone interact. energy: -0.586 local terms energy: -777.482587 where: bonds (distance) C4'-P energy: -140.165 bonds (distance) P-C4' energy: -150.004 flat angles C4'-P-C4' energy: -159.617 flat angles P-C4'-P energy: -110.395 tors. eta vs tors. theta energy: -217.301 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: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -2454.959959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.959959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.519140 (E_RNA) where: Base-Base interactions energy: -1709.462 where: short stacking energy: -707.973 Base-Backbone interact. energy: 2.159 local terms energy: -748.216120 where: bonds (distance) C4'-P energy: -138.411 bonds (distance) P-C4' energy: -143.323 flat angles C4'-P-C4' energy: -163.377 flat angles P-C4'-P energy: -113.861 tors. eta vs tors. theta energy: -189.244 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: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -2061.742737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.742737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.750133 (E_RNA) where: Base-Base interactions energy: -1384.202 where: short stacking energy: -614.932 Base-Backbone interact. energy: 2.049 local terms energy: -680.597185 where: bonds (distance) C4'-P energy: -146.005 bonds (distance) P-C4' energy: -144.641 flat angles C4'-P-C4' energy: -145.484 flat angles P-C4'-P energy: -87.844 tors. eta vs tors. theta energy: -156.623 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: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1922.880552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.880552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.765626 (E_RNA) where: Base-Base interactions energy: -1305.292 where: short stacking energy: -566.435 Base-Backbone interact. energy: 4.632 local terms energy: -624.106165 where: bonds (distance) C4'-P energy: -125.596 bonds (distance) P-C4' energy: -142.345 flat angles C4'-P-C4' energy: -142.561 flat angles P-C4'-P energy: -94.422 tors. eta vs tors. theta energy: -119.182 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -1657.697769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.697769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.169173 (E_RNA) where: Base-Base interactions energy: -1100.113 where: short stacking energy: -485.969 Base-Backbone interact. energy: 5.415 local terms energy: -563.470376 where: bonds (distance) C4'-P energy: -108.813 bonds (distance) P-C4' energy: -121.142 flat angles C4'-P-C4' energy: -136.886 flat angles P-C4'-P energy: -102.353 tors. eta vs tors. theta energy: -94.276 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: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -1216.995100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.995100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.839013 (E_RNA) where: Base-Base interactions energy: -725.927 where: short stacking energy: -364.696 Base-Backbone interact. energy: 3.906 local terms energy: -495.817508 where: bonds (distance) C4'-P energy: -125.713 bonds (distance) P-C4' energy: -129.955 flat angles C4'-P-C4' energy: -121.964 flat angles P-C4'-P energy: -76.274 tors. eta vs tors. theta energy: -41.911 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: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -3077.074059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3077.074059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3077.187465 (E_RNA) where: Base-Base interactions energy: -2151.595 where: short stacking energy: -922.798 Base-Backbone interact. energy: -2.836 local terms energy: -922.756300 where: bonds (distance) C4'-P energy: -163.171 bonds (distance) P-C4' energy: -180.377 flat angles C4'-P-C4' energy: -194.646 flat angles P-C4'-P energy: -122.870 tors. eta vs tors. theta energy: -261.692 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -3022.823253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3022.823253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3023.317460 (E_RNA) where: Base-Base interactions energy: -2100.917 where: short stacking energy: -910.483 Base-Backbone interact. energy: -4.449 local terms energy: -917.951640 where: bonds (distance) C4'-P energy: -170.398 bonds (distance) P-C4' energy: -163.437 flat angles C4'-P-C4' energy: -197.334 flat angles P-C4'-P energy: -123.432 tors. eta vs tors. theta energy: -263.351 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: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -2909.456004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2909.456004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.974123 (E_RNA) where: Base-Base interactions energy: -2026.010 where: short stacking energy: -839.571 Base-Backbone interact. energy: -3.501 local terms energy: -880.462675 where: bonds (distance) C4'-P energy: -158.244 bonds (distance) P-C4' energy: -155.147 flat angles C4'-P-C4' energy: -197.857 flat angles P-C4'-P energy: -130.928 tors. eta vs tors. theta energy: -238.287 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: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -2701.066038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.066038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.630124 (E_RNA) where: Base-Base interactions energy: -1866.811 where: short stacking energy: -783.268 Base-Backbone interact. energy: -3.464 local terms energy: -831.354847 where: bonds (distance) C4'-P energy: -171.387 bonds (distance) P-C4' energy: -155.403 flat angles C4'-P-C4' energy: -183.580 flat angles P-C4'-P energy: -110.343 tors. eta vs tors. theta energy: -210.643 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: 5, replica: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -2620.842365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.842365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.150119 (E_RNA) where: Base-Base interactions energy: -1831.756 where: short stacking energy: -795.007 Base-Backbone interact. energy: 9.443 local terms energy: -798.837156 where: bonds (distance) C4'-P energy: -139.322 bonds (distance) P-C4' energy: -145.631 flat angles C4'-P-C4' energy: -168.803 flat angles P-C4'-P energy: -110.644 tors. eta vs tors. theta energy: -234.437 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: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -2448.758762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.758762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.435765 (E_RNA) where: Base-Base interactions energy: -1688.951 where: short stacking energy: -743.404 Base-Backbone interact. energy: -3.579 local terms energy: -756.905153 where: bonds (distance) C4'-P energy: -132.782 bonds (distance) P-C4' energy: -155.339 flat angles C4'-P-C4' energy: -168.605 flat angles P-C4'-P energy: -102.822 tors. eta vs tors. theta energy: -197.358 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: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -2034.077278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.077278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.699362 (E_RNA) where: Base-Base interactions energy: -1394.564 where: short stacking energy: -617.955 Base-Backbone interact. energy: -1.294 local terms energy: -639.842059 where: bonds (distance) C4'-P energy: -144.808 bonds (distance) P-C4' energy: -137.771 flat angles C4'-P-C4' energy: -128.739 flat angles P-C4'-P energy: -86.923 tors. eta vs tors. theta energy: -141.601 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: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1961.991826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.991826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.376922 (E_RNA) where: Base-Base interactions energy: -1328.551 where: short stacking energy: -600.522 Base-Backbone interact. energy: -3.453 local terms energy: -630.372146 where: bonds (distance) C4'-P energy: -137.678 bonds (distance) P-C4' energy: -151.593 flat angles C4'-P-C4' energy: -138.077 flat angles P-C4'-P energy: -78.663 tors. eta vs tors. theta energy: -124.361 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: 456 Temperature: 1.300000 Total energy: -1648.633689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.633689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.275592 (E_RNA) where: Base-Base interactions energy: -1064.757 where: short stacking energy: -522.123 Base-Backbone interact. energy: -0.841 local terms energy: -583.677140 where: bonds (distance) C4'-P energy: -130.638 bonds (distance) P-C4' energy: -125.679 flat angles C4'-P-C4' energy: -147.889 flat angles P-C4'-P energy: -81.322 tors. eta vs tors. theta energy: -98.149 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: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -1222.117290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.117290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.033656 (E_RNA) where: Base-Base interactions energy: -729.989 where: short stacking energy: -350.076 Base-Backbone interact. energy: 1.987 local terms energy: -495.031328 where: bonds (distance) C4'-P energy: -127.309 bonds (distance) P-C4' energy: -132.639 flat angles C4'-P-C4' energy: -139.681 flat angles P-C4'-P energy: -66.584 tors. eta vs tors. theta energy: -28.819 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: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -3068.163392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3068.163392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3068.997307 (E_RNA) where: Base-Base interactions energy: -2156.347 where: short stacking energy: -919.739 Base-Backbone interact. energy: -2.317 local terms energy: -910.333441 where: bonds (distance) C4'-P energy: -148.280 bonds (distance) P-C4' energy: -168.464 flat angles C4'-P-C4' energy: -191.769 flat angles P-C4'-P energy: -131.152 tors. eta vs tors. theta energy: -270.669 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: 2, replica: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -2969.091496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2969.091496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2969.581899 (E_RNA) where: Base-Base interactions energy: -2107.545 where: short stacking energy: -903.289 Base-Backbone interact. energy: -0.955 local terms energy: -861.081620 where: bonds (distance) C4'-P energy: -166.417 bonds (distance) P-C4' energy: -155.970 flat angles C4'-P-C4' energy: -171.448 flat angles P-C4'-P energy: -113.234 tors. eta vs tors. theta energy: -254.013 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: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -2891.478133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2891.478133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.818793 (E_RNA) where: Base-Base interactions energy: -2041.195 where: short stacking energy: -859.840 Base-Backbone interact. energy: 0.031 local terms energy: -850.655218 where: bonds (distance) C4'-P energy: -156.766 bonds (distance) P-C4' energy: -156.941 flat angles C4'-P-C4' energy: -174.217 flat angles P-C4'-P energy: -125.886 tors. eta vs tors. theta energy: -236.845 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: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -2708.774748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.774748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.258818 (E_RNA) where: Base-Base interactions energy: -1863.896 where: short stacking energy: -780.956 Base-Backbone interact. energy: -0.136 local terms energy: -845.226843 where: bonds (distance) C4'-P energy: -150.532 bonds (distance) P-C4' energy: -157.833 flat angles C4'-P-C4' energy: -187.610 flat angles P-C4'-P energy: -122.441 tors. eta vs tors. theta energy: -226.810 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: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -2621.389460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.389460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.766097 (E_RNA) where: Base-Base interactions energy: -1824.901 where: short stacking energy: -811.988 Base-Backbone interact. energy: -2.367 local terms energy: -794.498196 where: bonds (distance) C4'-P energy: -146.667 bonds (distance) P-C4' energy: -152.872 flat angles C4'-P-C4' energy: -164.876 flat angles P-C4'-P energy: -111.782 tors. eta vs tors. theta energy: -218.300 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: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -2435.796511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.796511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.899764 (E_RNA) where: Base-Base interactions energy: -1701.439 where: short stacking energy: -723.212 Base-Backbone interact. energy: -2.657 local terms energy: -732.804255 where: bonds (distance) C4'-P energy: -132.542 bonds (distance) P-C4' energy: -134.892 flat angles C4'-P-C4' energy: -158.387 flat angles P-C4'-P energy: -123.021 tors. eta vs tors. theta energy: -183.963 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: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -2076.910362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.910362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.286817 (E_RNA) where: Base-Base interactions energy: -1431.203 where: short stacking energy: -627.000 Base-Backbone interact. energy: -0.242 local terms energy: -645.842097 where: bonds (distance) C4'-P energy: -143.540 bonds (distance) P-C4' energy: -122.151 flat angles C4'-P-C4' energy: -153.295 flat angles P-C4'-P energy: -88.642 tors. eta vs tors. theta energy: -138.214 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: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1945.464144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.464144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.681507 (E_RNA) where: Base-Base interactions energy: -1303.701 where: short stacking energy: -549.064 Base-Backbone interact. energy: -0.497 local terms energy: -642.483772 where: bonds (distance) C4'-P energy: -130.478 bonds (distance) P-C4' energy: -152.611 flat angles C4'-P-C4' energy: -170.516 flat angles P-C4'-P energy: -78.838 tors. eta vs tors. theta energy: -110.040 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: 9, replica: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -1629.539149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.539149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.912812 (E_RNA) where: Base-Base interactions energy: -1061.634 where: short stacking energy: -494.289 Base-Backbone interact. energy: -0.599 local terms energy: -567.680155 where: bonds (distance) C4'-P energy: -118.635 bonds (distance) P-C4' energy: -131.657 flat angles C4'-P-C4' energy: -141.960 flat angles P-C4'-P energy: -82.226 tors. eta vs tors. theta energy: -93.202 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: 10, replica: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -1246.294754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.294754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.723252 (E_RNA) where: Base-Base interactions energy: -760.073 where: short stacking energy: -389.158 Base-Backbone interact. energy: 6.055 local terms energy: -492.705499 where: bonds (distance) C4'-P energy: -118.155 bonds (distance) P-C4' energy: -117.224 flat angles C4'-P-C4' energy: -143.914 flat angles P-C4'-P energy: -67.522 tors. eta vs tors. theta energy: -45.891 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: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -3070.443119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3070.443119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3070.859749 (E_RNA) where: Base-Base interactions energy: -2137.180 where: short stacking energy: -917.781 Base-Backbone interact. energy: -4.151 local terms energy: -929.529309 where: bonds (distance) C4'-P energy: -170.672 bonds (distance) P-C4' energy: -163.773 flat angles C4'-P-C4' energy: -199.211 flat angles P-C4'-P energy: -131.505 tors. eta vs tors. theta energy: -264.368 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: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -2969.340965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2969.340965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2969.709022 (E_RNA) where: Base-Base interactions energy: -2095.925 where: short stacking energy: -912.652 Base-Backbone interact. energy: -6.438 local terms energy: -867.346152 where: bonds (distance) C4'-P energy: -139.003 bonds (distance) P-C4' energy: -165.122 flat angles C4'-P-C4' energy: -188.067 flat angles P-C4'-P energy: -127.153 tors. eta vs tors. theta energy: -248.002 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: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -2932.059661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2932.059661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2932.545245 (E_RNA) where: Base-Base interactions energy: -2060.929 where: short stacking energy: -868.532 Base-Backbone interact. energy: -2.574 local terms energy: -869.042156 where: bonds (distance) C4'-P energy: -150.339 bonds (distance) P-C4' energy: -155.583 flat angles C4'-P-C4' energy: -192.996 flat angles P-C4'-P energy: -128.369 tors. eta vs tors. theta energy: -241.755 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: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -2715.031517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.031517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.251598 (E_RNA) where: Base-Base interactions energy: -1945.812 where: short stacking energy: -813.826 Base-Backbone interact. energy: -0.793 local terms energy: -768.646972 where: bonds (distance) C4'-P energy: -133.875 bonds (distance) P-C4' energy: -140.405 flat angles C4'-P-C4' energy: -170.261 flat angles P-C4'-P energy: -103.491 tors. eta vs tors. theta energy: -220.615 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: 458 Temperature: 1.100000 Total energy: -2586.165674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.165674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.301818 (E_RNA) where: Base-Base interactions energy: -1787.800 where: short stacking energy: -738.220 Base-Backbone interact. energy: -1.192 local terms energy: -797.309673 where: bonds (distance) C4'-P energy: -151.988 bonds (distance) P-C4' energy: -144.519 flat angles C4'-P-C4' energy: -169.198 flat angles P-C4'-P energy: -117.884 tors. eta vs tors. theta energy: -213.719 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: 6, replica: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -2457.171499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.171499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.744381 (E_RNA) where: Base-Base interactions energy: -1699.189 where: short stacking energy: -770.740 Base-Backbone interact. energy: 1.860 local terms energy: -760.415414 where: bonds (distance) C4'-P energy: -137.112 bonds (distance) P-C4' energy: -149.250 flat angles C4'-P-C4' energy: -152.938 flat angles P-C4'-P energy: -112.674 tors. eta vs tors. theta energy: -208.442 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: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -2126.215833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.215833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.602116 (E_RNA) where: Base-Base interactions energy: -1436.456 where: short stacking energy: -627.002 Base-Backbone interact. energy: -4.410 local terms energy: -686.736599 where: bonds (distance) C4'-P energy: -123.624 bonds (distance) P-C4' energy: -134.418 flat angles C4'-P-C4' energy: -165.563 flat angles P-C4'-P energy: -101.133 tors. eta vs tors. theta energy: -161.999 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: 8, replica: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -1957.802195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.802195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.363613 (E_RNA) where: Base-Base interactions energy: -1326.928 where: short stacking energy: -562.284 Base-Backbone interact. energy: 3.148 local terms energy: -636.584469 where: bonds (distance) C4'-P energy: -125.598 bonds (distance) P-C4' energy: -126.312 flat angles C4'-P-C4' energy: -164.421 flat angles P-C4'-P energy: -103.785 tors. eta vs tors. theta energy: -116.468 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -1616.753808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.753808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.783786 (E_RNA) where: Base-Base interactions energy: -1048.153 where: short stacking energy: -500.452 Base-Backbone interact. energy: -0.773 local terms energy: -568.857314 where: bonds (distance) C4'-P energy: -143.499 bonds (distance) P-C4' energy: -136.700 flat angles C4'-P-C4' energy: -133.876 flat angles P-C4'-P energy: -61.990 tors. eta vs tors. theta energy: -92.792 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: 10, replica: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -1249.792083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.792083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.423888 (E_RNA) where: Base-Base interactions energy: -725.587 where: short stacking energy: -363.123 Base-Backbone interact. energy: 3.823 local terms energy: -529.659668 where: bonds (distance) C4'-P energy: -134.881 bonds (distance) P-C4' energy: -134.925 flat angles C4'-P-C4' energy: -123.955 flat angles P-C4'-P energy: -91.122 tors. eta vs tors. theta energy: -44.776 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: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -3081.453081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3081.453081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3082.568607 (E_RNA) where: Base-Base interactions energy: -2175.063 where: short stacking energy: -929.405 Base-Backbone interact. energy: -0.694 local terms energy: -906.811093 where: bonds (distance) C4'-P energy: -163.383 bonds (distance) P-C4' energy: -166.865 flat angles C4'-P-C4' energy: -188.729 flat angles P-C4'-P energy: -125.454 tors. eta vs tors. theta energy: -262.380 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: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -2966.351662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2966.351662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2966.638724 (E_RNA) where: Base-Base interactions energy: -2076.164 where: short stacking energy: -920.543 Base-Backbone interact. energy: -0.759 local terms energy: -889.715169 where: bonds (distance) C4'-P energy: -165.680 bonds (distance) P-C4' energy: -161.358 flat angles C4'-P-C4' energy: -175.852 flat angles P-C4'-P energy: -135.266 tors. eta vs tors. theta energy: -251.560 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: 459 Temperature: 1.000000 Total energy: -2872.333624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2872.333624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2872.575238 (E_RNA) where: Base-Base interactions energy: -2027.964 where: short stacking energy: -849.290 Base-Backbone interact. energy: -2.690 local terms energy: -841.920617 where: bonds (distance) C4'-P energy: -156.518 bonds (distance) P-C4' energy: -154.394 flat angles C4'-P-C4' energy: -180.590 flat angles P-C4'-P energy: -122.541 tors. eta vs tors. theta energy: -227.876 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: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -2726.961320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.961320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.567622 (E_RNA) where: Base-Base interactions energy: -1910.883 where: short stacking energy: -802.718 Base-Backbone interact. energy: 0.106 local terms energy: -816.790835 where: bonds (distance) C4'-P energy: -147.235 bonds (distance) P-C4' energy: -163.918 flat angles C4'-P-C4' energy: -164.210 flat angles P-C4'-P energy: -113.042 tors. eta vs tors. theta energy: -228.385 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: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -2564.819499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.819499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.649324 (E_RNA) where: Base-Base interactions energy: -1812.806 where: short stacking energy: -777.340 Base-Backbone interact. energy: 2.708 local terms energy: -755.551105 where: bonds (distance) C4'-P energy: -129.129 bonds (distance) P-C4' energy: -153.280 flat angles C4'-P-C4' energy: -161.088 flat angles P-C4'-P energy: -102.452 tors. eta vs tors. theta energy: -209.603 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: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -2422.251597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.251597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.819584 (E_RNA) where: Base-Base interactions energy: -1693.642 where: short stacking energy: -724.775 Base-Backbone interact. energy: 0.322 local terms energy: -729.499030 where: bonds (distance) C4'-P energy: -123.747 bonds (distance) P-C4' energy: -138.685 flat angles C4'-P-C4' energy: -176.399 flat angles P-C4'-P energy: -96.535 tors. eta vs tors. theta energy: -194.134 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: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -2133.786350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.786350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.246462 (E_RNA) where: Base-Base interactions energy: -1484.229 where: short stacking energy: -634.132 Base-Backbone interact. energy: -3.033 local terms energy: -646.984425 where: bonds (distance) C4'-P energy: -135.096 bonds (distance) P-C4' energy: -134.230 flat angles C4'-P-C4' energy: -148.406 flat angles P-C4'-P energy: -90.392 tors. eta vs tors. theta energy: -138.860 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: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -1903.753677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.753677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.274159 (E_RNA) where: Base-Base interactions energy: -1272.357 where: short stacking energy: -579.458 Base-Backbone interact. energy: -0.625 local terms energy: -632.291923 where: bonds (distance) C4'-P energy: -126.501 bonds (distance) P-C4' energy: -125.127 flat angles C4'-P-C4' energy: -155.039 flat angles P-C4'-P energy: -100.100 tors. eta vs tors. theta energy: -125.525 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: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -1658.593599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.593599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.112386 (E_RNA) where: Base-Base interactions energy: -1068.148 where: short stacking energy: -509.537 Base-Backbone interact. energy: 3.727 local terms energy: -594.691577 where: bonds (distance) C4'-P energy: -126.075 bonds (distance) P-C4' energy: -130.209 flat angles C4'-P-C4' energy: -129.931 flat angles P-C4'-P energy: -96.423 tors. eta vs tors. theta energy: -112.053 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: 10, replica: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -1234.179441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.179441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.022371 (E_RNA) where: Base-Base interactions energy: -695.422 where: short stacking energy: -342.786 Base-Backbone interact. energy: -1.959 local terms energy: -538.641513 where: bonds (distance) C4'-P energy: -143.614 bonds (distance) P-C4' energy: -138.534 flat angles C4'-P-C4' energy: -138.331 flat angles P-C4'-P energy: -77.918 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -3073.303064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3073.303064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3073.851228 (E_RNA) where: Base-Base interactions energy: -2165.343 where: short stacking energy: -923.084 Base-Backbone interact. energy: -2.517 local terms energy: -905.991963 where: bonds (distance) C4'-P energy: -143.534 bonds (distance) P-C4' energy: -171.563 flat angles C4'-P-C4' energy: -191.509 flat angles P-C4'-P energy: -133.097 tors. eta vs tors. theta energy: -266.290 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: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -2995.918277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2995.918277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2996.202386 (E_RNA) where: Base-Base interactions energy: -2109.652 where: short stacking energy: -902.599 Base-Backbone interact. energy: -1.700 local terms energy: -884.849487 where: bonds (distance) C4'-P energy: -151.049 bonds (distance) P-C4' energy: -163.796 flat angles C4'-P-C4' energy: -187.714 flat angles P-C4'-P energy: -125.208 tors. eta vs tors. theta energy: -257.083 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: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -2903.549540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.549540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.418217 (E_RNA) where: Base-Base interactions energy: -2052.272 where: short stacking energy: -852.015 Base-Backbone interact. energy: -4.078 local terms energy: -848.068228 where: bonds (distance) C4'-P energy: -156.962 bonds (distance) P-C4' energy: -144.394 flat angles C4'-P-C4' energy: -182.030 flat angles P-C4'-P energy: -122.905 tors. eta vs tors. theta energy: -241.777 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: 4, replica: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -2688.430864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.430864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.049975 (E_RNA) where: Base-Base interactions energy: -1871.230 where: short stacking energy: -801.174 Base-Backbone interact. energy: 0.873 local terms energy: -818.693373 where: bonds (distance) C4'-P energy: -148.950 bonds (distance) P-C4' energy: -157.467 flat angles C4'-P-C4' energy: -176.982 flat angles P-C4'-P energy: -109.781 tors. eta vs tors. theta energy: -225.513 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: 460 Temperature: 1.100000 Total energy: -2562.215542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.215542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.520014 (E_RNA) where: Base-Base interactions energy: -1794.909 where: short stacking energy: -780.140 Base-Backbone interact. energy: -0.786 local terms energy: -766.824925 where: bonds (distance) C4'-P energy: -130.233 bonds (distance) P-C4' energy: -147.598 flat angles C4'-P-C4' energy: -177.680 flat angles P-C4'-P energy: -91.530 tors. eta vs tors. theta energy: -219.783 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: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -2458.862979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.862979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.118015 (E_RNA) where: Base-Base interactions energy: -1680.032 where: short stacking energy: -720.611 Base-Backbone interact. energy: -2.492 local terms energy: -777.593751 where: bonds (distance) C4'-P energy: -136.631 bonds (distance) P-C4' energy: -145.188 flat angles C4'-P-C4' energy: -164.311 flat angles P-C4'-P energy: -113.254 tors. eta vs tors. theta energy: -218.210 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: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -2117.132138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.132138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.700405 (E_RNA) where: Base-Base interactions energy: -1445.532 where: short stacking energy: -619.833 Base-Backbone interact. energy: -4.659 local terms energy: -667.509716 where: bonds (distance) C4'-P energy: -136.527 bonds (distance) P-C4' energy: -152.414 flat angles C4'-P-C4' energy: -126.443 flat angles P-C4'-P energy: -100.446 tors. eta vs tors. theta energy: -151.679 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: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -1943.612021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.612021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.372291 (E_RNA) where: Base-Base interactions energy: -1305.141 where: short stacking energy: -590.707 Base-Backbone interact. energy: 0.073 local terms energy: -639.303631 where: bonds (distance) C4'-P energy: -138.737 bonds (distance) P-C4' energy: -143.094 flat angles C4'-P-C4' energy: -148.120 flat angles P-C4'-P energy: -79.823 tors. eta vs tors. theta energy: -129.529 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: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -1646.566545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.566545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.333818 (E_RNA) where: Base-Base interactions energy: -1065.999 where: short stacking energy: -485.221 Base-Backbone interact. energy: -3.774 local terms energy: -579.560697 where: bonds (distance) C4'-P energy: -127.534 bonds (distance) P-C4' energy: -150.847 flat angles C4'-P-C4' energy: -140.296 flat angles P-C4'-P energy: -77.652 tors. eta vs tors. theta energy: -83.232 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -1264.383568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.383568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.190661 (E_RNA) where: Base-Base interactions energy: -778.458 where: short stacking energy: -383.508 Base-Backbone interact. energy: 0.018 local terms energy: -486.750753 where: bonds (distance) C4'-P energy: -101.119 bonds (distance) P-C4' energy: -113.069 flat angles C4'-P-C4' energy: -140.341 flat angles P-C4'-P energy: -85.626 tors. eta vs tors. theta energy: -46.596 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: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -3085.196232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3085.196232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3085.572220 (E_RNA) where: Base-Base interactions energy: -2164.930 where: short stacking energy: -934.298 Base-Backbone interact. energy: -7.278 local terms energy: -913.363527 where: bonds (distance) C4'-P energy: -162.949 bonds (distance) P-C4' energy: -176.981 flat angles C4'-P-C4' energy: -186.972 flat angles P-C4'-P energy: -129.417 tors. eta vs tors. theta energy: -257.044 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: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -3024.392286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3024.392286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3025.246119 (E_RNA) where: Base-Base interactions energy: -2136.002 where: short stacking energy: -903.025 Base-Backbone interact. energy: -1.172 local terms energy: -888.072910 where: bonds (distance) C4'-P energy: -158.532 bonds (distance) P-C4' energy: -151.433 flat angles C4'-P-C4' energy: -197.611 flat angles P-C4'-P energy: -131.743 tors. eta vs tors. theta energy: -248.753 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: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -2915.872510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2915.872510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2916.148800 (E_RNA) where: Base-Base interactions energy: -2070.258 where: short stacking energy: -859.440 Base-Backbone interact. energy: 1.683 local terms energy: -847.573209 where: bonds (distance) C4'-P energy: -150.390 bonds (distance) P-C4' energy: -165.112 flat angles C4'-P-C4' energy: -180.981 flat angles P-C4'-P energy: -119.519 tors. eta vs tors. theta energy: -231.571 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: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -2687.528819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.528819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.365941 (E_RNA) where: Base-Base interactions energy: -1866.201 where: short stacking energy: -799.512 Base-Backbone interact. energy: -4.108 local terms energy: -818.057440 where: bonds (distance) C4'-P energy: -148.195 bonds (distance) P-C4' energy: -156.188 flat angles C4'-P-C4' energy: -174.962 flat angles P-C4'-P energy: -111.812 tors. eta vs tors. theta energy: -226.900 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: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -2563.588197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.588197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.166875 (E_RNA) where: Base-Base interactions energy: -1803.337 where: short stacking energy: -752.850 Base-Backbone interact. energy: -1.184 local terms energy: -759.645655 where: bonds (distance) C4'-P energy: -146.326 bonds (distance) P-C4' energy: -142.373 flat angles C4'-P-C4' energy: -167.185 flat angles P-C4'-P energy: -112.390 tors. eta vs tors. theta energy: -191.372 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: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -2464.322923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.322923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.176100 (E_RNA) where: Base-Base interactions energy: -1713.000 where: short stacking energy: -755.330 Base-Backbone interact. energy: -2.250 local terms energy: -749.926702 where: bonds (distance) C4'-P energy: -134.513 bonds (distance) P-C4' energy: -150.582 flat angles C4'-P-C4' energy: -166.650 flat angles P-C4'-P energy: -96.422 tors. eta vs tors. theta energy: -201.760 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: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -2128.860854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.860854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.812299 (E_RNA) where: Base-Base interactions energy: -1478.960 where: short stacking energy: -638.360 Base-Backbone interact. energy: -1.425 local terms energy: -649.427155 where: bonds (distance) C4'-P energy: -138.316 bonds (distance) P-C4' energy: -131.885 flat angles C4'-P-C4' energy: -154.528 flat angles P-C4'-P energy: -90.527 tors. eta vs tors. theta energy: -134.171 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: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -2036.649209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.649209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.811074 (E_RNA) where: Base-Base interactions energy: -1417.160 where: short stacking energy: -625.371 Base-Backbone interact. energy: -1.258 local terms energy: -619.393086 where: bonds (distance) C4'-P energy: -138.975 bonds (distance) P-C4' energy: -115.227 flat angles C4'-P-C4' energy: -137.715 flat angles P-C4'-P energy: -83.130 tors. eta vs tors. theta energy: -144.346 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -1620.195405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.195405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.133472 (E_RNA) where: Base-Base interactions energy: -1049.836 where: short stacking energy: -506.903 Base-Backbone interact. energy: -1.705 local terms energy: -569.592881 where: bonds (distance) C4'-P energy: -125.942 bonds (distance) P-C4' energy: -138.477 flat angles C4'-P-C4' energy: -140.729 flat angles P-C4'-P energy: -81.636 tors. eta vs tors. theta energy: -82.808 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: 10, replica: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -1261.920733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.920733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.257051 (E_RNA) where: Base-Base interactions energy: -756.957 where: short stacking energy: -362.008 Base-Backbone interact. energy: 1.776 local terms energy: -508.076336 where: bonds (distance) C4'-P energy: -123.046 bonds (distance) P-C4' energy: -135.209 flat angles C4'-P-C4' energy: -132.233 flat angles P-C4'-P energy: -79.022 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 1.336 (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: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -3063.647033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3063.647033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3064.161105 (E_RNA) where: Base-Base interactions energy: -2149.075 where: short stacking energy: -927.999 Base-Backbone interact. energy: -0.773 local terms energy: -914.313214 where: bonds (distance) C4'-P energy: -156.213 bonds (distance) P-C4' energy: -167.287 flat angles C4'-P-C4' energy: -187.896 flat angles P-C4'-P energy: -136.419 tors. eta vs tors. theta energy: -266.498 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: 2, replica: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -2987.060167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2987.060167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2987.521655 (E_RNA) where: Base-Base interactions energy: -2085.168 where: short stacking energy: -898.543 Base-Backbone interact. energy: -7.584 local terms energy: -894.769652 where: bonds (distance) C4'-P energy: -165.245 bonds (distance) P-C4' energy: -174.791 flat angles C4'-P-C4' energy: -190.221 flat angles P-C4'-P energy: -115.828 tors. eta vs tors. theta energy: -248.684 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: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -2951.256075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2951.256075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2951.940085 (E_RNA) where: Base-Base interactions energy: -2092.137 where: short stacking energy: -860.774 Base-Backbone interact. energy: -2.495 local terms energy: -857.307348 where: bonds (distance) C4'-P energy: -153.384 bonds (distance) P-C4' energy: -145.144 flat angles C4'-P-C4' energy: -185.257 flat angles P-C4'-P energy: -127.861 tors. eta vs tors. theta energy: -245.661 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: 4, replica: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -2705.061100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.061100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.186199 (E_RNA) where: Base-Base interactions energy: -1885.329 where: short stacking energy: -813.790 Base-Backbone interact. energy: -3.349 local terms energy: -817.508017 where: bonds (distance) C4'-P energy: -132.856 bonds (distance) P-C4' energy: -156.620 flat angles C4'-P-C4' energy: -181.691 flat angles P-C4'-P energy: -118.936 tors. eta vs tors. theta energy: -227.405 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: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -2570.479432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.479432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.548458 (E_RNA) where: Base-Base interactions energy: -1781.901 where: short stacking energy: -788.847 Base-Backbone interact. energy: -3.419 local terms energy: -786.228637 where: bonds (distance) C4'-P energy: -127.135 bonds (distance) P-C4' energy: -148.560 flat angles C4'-P-C4' energy: -175.378 flat angles P-C4'-P energy: -115.219 tors. eta vs tors. theta energy: -219.936 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: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -2421.570196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.570196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.186323 (E_RNA) where: Base-Base interactions energy: -1698.497 where: short stacking energy: -722.807 Base-Backbone interact. energy: 0.837 local terms energy: -724.526158 where: bonds (distance) C4'-P energy: -133.440 bonds (distance) P-C4' energy: -141.410 flat angles C4'-P-C4' energy: -161.604 flat angles P-C4'-P energy: -93.095 tors. eta vs tors. theta energy: -194.977 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: 462 Temperature: 1.200000 Total energy: -2147.444288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.444288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.782671 (E_RNA) where: Base-Base interactions energy: -1453.543 where: short stacking energy: -624.071 Base-Backbone interact. energy: -2.812 local terms energy: -691.427212 where: bonds (distance) C4'-P energy: -126.763 bonds (distance) P-C4' energy: -147.289 flat angles C4'-P-C4' energy: -161.559 flat angles P-C4'-P energy: -104.637 tors. eta vs tors. theta energy: -151.179 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: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -2031.054702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.054702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.404014 (E_RNA) where: Base-Base interactions energy: -1373.067 where: short stacking energy: -599.215 Base-Backbone interact. energy: -2.112 local terms energy: -656.225049 where: bonds (distance) C4'-P energy: -144.409 bonds (distance) P-C4' energy: -127.221 flat angles C4'-P-C4' energy: -152.002 flat angles P-C4'-P energy: -105.510 tors. eta vs tors. theta energy: -127.083 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: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -1550.907424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.907424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.942444 (E_RNA) where: Base-Base interactions energy: -951.243 where: short stacking energy: -438.955 Base-Backbone interact. energy: 0.727 local terms energy: -601.426796 where: bonds (distance) C4'-P energy: -140.725 bonds (distance) P-C4' energy: -158.835 flat angles C4'-P-C4' energy: -133.203 flat angles P-C4'-P energy: -77.293 tors. eta vs tors. theta energy: -91.371 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: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -1284.341482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.341482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.081896 (E_RNA) where: Base-Base interactions energy: -771.030 where: short stacking energy: -397.921 Base-Backbone interact. energy: 3.982 local terms energy: -518.034296 where: bonds (distance) C4'-P energy: -127.170 bonds (distance) P-C4' energy: -138.462 flat angles C4'-P-C4' energy: -126.030 flat angles P-C4'-P energy: -81.969 tors. eta vs tors. theta energy: -44.404 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: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -3077.620210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3077.620210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3077.936789 (E_RNA) where: Base-Base interactions energy: -2146.240 where: short stacking energy: -932.264 Base-Backbone interact. energy: -3.528 local terms energy: -928.169123 where: bonds (distance) C4'-P energy: -176.166 bonds (distance) P-C4' energy: -167.023 flat angles C4'-P-C4' energy: -189.041 flat angles P-C4'-P energy: -121.872 tors. eta vs tors. theta energy: -274.067 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: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -3027.886462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3027.886462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3028.205026 (E_RNA) where: Base-Base interactions energy: -2098.350 where: short stacking energy: -883.665 Base-Backbone interact. energy: 0.334 local terms energy: -930.188855 where: bonds (distance) C4'-P energy: -161.270 bonds (distance) P-C4' energy: -180.980 flat angles C4'-P-C4' energy: -193.142 flat angles P-C4'-P energy: -139.501 tors. eta vs tors. theta energy: -255.296 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: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -2908.934203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2908.934203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.902133 (E_RNA) where: Base-Base interactions energy: -2037.737 where: short stacking energy: -846.375 Base-Backbone interact. energy: -3.458 local terms energy: -868.706963 where: bonds (distance) C4'-P energy: -157.214 bonds (distance) P-C4' energy: -160.416 flat angles C4'-P-C4' energy: -194.136 flat angles P-C4'-P energy: -125.228 tors. eta vs tors. theta energy: -231.713 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: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -2672.051817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.051817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.534898 (E_RNA) where: Base-Base interactions energy: -1855.003 where: short stacking energy: -778.216 Base-Backbone interact. energy: -2.599 local terms energy: -814.931968 where: bonds (distance) C4'-P energy: -158.437 bonds (distance) P-C4' energy: -144.782 flat angles C4'-P-C4' energy: -180.756 flat angles P-C4'-P energy: -114.606 tors. eta vs tors. theta energy: -216.351 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: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -2570.255122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.255122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.498750 (E_RNA) where: Base-Base interactions energy: -1786.845 where: short stacking energy: -767.483 Base-Backbone interact. energy: -4.100 local terms energy: -779.553882 where: bonds (distance) C4'-P energy: -133.541 bonds (distance) P-C4' energy: -152.141 flat angles C4'-P-C4' energy: -170.953 flat angles P-C4'-P energy: -114.126 tors. eta vs tors. theta energy: -208.793 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: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -2489.992311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.992311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.382986 (E_RNA) where: Base-Base interactions energy: -1734.338 where: short stacking energy: -732.271 Base-Backbone interact. energy: 0.774 local terms energy: -757.818449 where: bonds (distance) C4'-P energy: -149.403 bonds (distance) P-C4' energy: -128.213 flat angles C4'-P-C4' energy: -167.685 flat angles P-C4'-P energy: -108.360 tors. eta vs tors. theta energy: -204.157 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -2102.760152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.760152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.836890 (E_RNA) where: Base-Base interactions energy: -1447.253 where: short stacking energy: -614.558 Base-Backbone interact. energy: -0.910 local terms energy: -655.673637 where: bonds (distance) C4'-P energy: -128.796 bonds (distance) P-C4' energy: -148.149 flat angles C4'-P-C4' energy: -124.074 flat angles P-C4'-P energy: -101.954 tors. eta vs tors. theta energy: -152.700 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: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -2057.838784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.838784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.599009 (E_RNA) where: Base-Base interactions energy: -1455.461 where: short stacking energy: -613.706 Base-Backbone interact. energy: 2.748 local terms energy: -607.886891 where: bonds (distance) C4'-P energy: -107.889 bonds (distance) P-C4' energy: -148.190 flat angles C4'-P-C4' energy: -150.245 flat angles P-C4'-P energy: -72.555 tors. eta vs tors. theta energy: -129.008 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -1541.684820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.684820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.424831 (E_RNA) where: Base-Base interactions energy: -994.387 where: short stacking energy: -474.358 Base-Backbone interact. energy: 4.675 local terms energy: -552.713014 where: bonds (distance) C4'-P energy: -131.604 bonds (distance) P-C4' energy: -136.045 flat angles C4'-P-C4' energy: -141.169 flat angles P-C4'-P energy: -67.767 tors. eta vs tors. theta energy: -76.128 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: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -1227.239507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.239507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.741688 (E_RNA) where: Base-Base interactions energy: -702.767 where: short stacking energy: -360.316 Base-Backbone interact. energy: -2.666 local terms energy: -523.308904 where: bonds (distance) C4'-P energy: -123.146 bonds (distance) P-C4' energy: -136.109 flat angles C4'-P-C4' energy: -130.981 flat angles P-C4'-P energy: -81.991 tors. eta vs tors. theta energy: -51.083 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: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -3084.702558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3084.702558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3085.305484 (E_RNA) where: Base-Base interactions energy: -2157.367 where: short stacking energy: -944.207 Base-Backbone interact. energy: -5.605 local terms energy: -922.333410 where: bonds (distance) C4'-P energy: -156.026 bonds (distance) P-C4' energy: -176.014 flat angles C4'-P-C4' energy: -188.929 flat angles P-C4'-P energy: -134.431 tors. eta vs tors. theta energy: -266.933 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: 464 Temperature: 0.950000 Total energy: -3027.477768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3027.477768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3028.332675 (E_RNA) where: Base-Base interactions energy: -2114.585 where: short stacking energy: -898.172 Base-Backbone interact. energy: -4.761 local terms energy: -908.987170 where: bonds (distance) C4'-P energy: -158.973 bonds (distance) P-C4' energy: -167.863 flat angles C4'-P-C4' energy: -193.263 flat angles P-C4'-P energy: -137.860 tors. eta vs tors. theta energy: -251.027 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: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -2956.845379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2956.845379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2957.162872 (E_RNA) where: Base-Base interactions energy: -2079.246 where: short stacking energy: -859.734 Base-Backbone interact. energy: -1.219 local terms energy: -876.697598 where: bonds (distance) C4'-P energy: -150.745 bonds (distance) P-C4' energy: -158.112 flat angles C4'-P-C4' energy: -187.835 flat angles P-C4'-P energy: -134.672 tors. eta vs tors. theta energy: -245.334 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: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -2678.252271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.252271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.853676 (E_RNA) where: Base-Base interactions energy: -1854.837 where: short stacking energy: -796.704 Base-Backbone interact. energy: 0.011 local terms energy: -824.027745 where: bonds (distance) C4'-P energy: -162.240 bonds (distance) P-C4' energy: -146.574 flat angles C4'-P-C4' energy: -168.816 flat angles P-C4'-P energy: -128.581 tors. eta vs tors. theta energy: -217.817 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: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -2598.287784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.287784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.239312 (E_RNA) where: Base-Base interactions energy: -1798.050 where: short stacking energy: -813.265 Base-Backbone interact. energy: -3.301 local terms energy: -797.888247 where: bonds (distance) C4'-P energy: -127.217 bonds (distance) P-C4' energy: -153.285 flat angles C4'-P-C4' energy: -174.614 flat angles P-C4'-P energy: -108.087 tors. eta vs tors. theta energy: -234.685 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: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -2482.647183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.647183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.152782 (E_RNA) where: Base-Base interactions energy: -1697.669 where: short stacking energy: -748.052 Base-Backbone interact. energy: -4.368 local terms energy: -781.115740 where: bonds (distance) C4'-P energy: -147.866 bonds (distance) P-C4' energy: -143.802 flat angles C4'-P-C4' energy: -177.724 flat angles P-C4'-P energy: -112.021 tors. eta vs tors. theta energy: -199.703 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: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -2141.618371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.618371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.741123 (E_RNA) where: Base-Base interactions energy: -1460.446 where: short stacking energy: -647.923 Base-Backbone interact. energy: 3.690 local terms energy: -685.985545 where: bonds (distance) C4'-P energy: -142.992 bonds (distance) P-C4' energy: -151.343 flat angles C4'-P-C4' energy: -155.718 flat angles P-C4'-P energy: -95.440 tors. eta vs tors. theta energy: -140.493 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: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -2035.508381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.508381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.067347 (E_RNA) where: Base-Base interactions energy: -1346.541 where: short stacking energy: -580.881 Base-Backbone interact. energy: -0.617 local terms energy: -688.909602 where: bonds (distance) C4'-P energy: -134.123 bonds (distance) P-C4' energy: -148.477 flat angles C4'-P-C4' energy: -160.804 flat angles P-C4'-P energy: -98.549 tors. eta vs tors. theta energy: -146.957 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: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1572.127760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.127760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.449042 (E_RNA) where: Base-Base interactions energy: -974.563 where: short stacking energy: -461.516 Base-Backbone interact. energy: 10.378 local terms energy: -609.263956 where: bonds (distance) C4'-P energy: -121.410 bonds (distance) P-C4' energy: -151.139 flat angles C4'-P-C4' energy: -150.847 flat angles P-C4'-P energy: -95.544 tors. eta vs tors. theta energy: -90.324 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: 5 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -1234.405501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.405501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.815013 (E_RNA) where: Base-Base interactions energy: -733.441 where: short stacking energy: -362.132 Base-Backbone interact. energy: 3.659 local terms energy: -506.033205 where: bonds (distance) C4'-P energy: -129.994 bonds (distance) P-C4' energy: -134.672 flat angles C4'-P-C4' energy: -132.166 flat angles P-C4'-P energy: -56.179 tors. eta vs tors. theta energy: -53.023 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -3102.589534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3102.589534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3102.933981 (E_RNA) where: Base-Base interactions energy: -2147.856 where: short stacking energy: -944.890 Base-Backbone interact. energy: -3.024 local terms energy: -952.053882 where: bonds (distance) C4'-P energy: -175.943 bonds (distance) P-C4' energy: -174.769 flat angles C4'-P-C4' energy: -202.454 flat angles P-C4'-P energy: -129.122 tors. eta vs tors. theta energy: -269.766 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: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -3004.517671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3004.517671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3004.974054 (E_RNA) where: Base-Base interactions energy: -2102.088 where: short stacking energy: -889.785 Base-Backbone interact. energy: -0.678 local terms energy: -902.207897 where: bonds (distance) C4'-P energy: -162.125 bonds (distance) P-C4' energy: -161.921 flat angles C4'-P-C4' energy: -193.021 flat angles P-C4'-P energy: -129.967 tors. eta vs tors. theta energy: -255.174 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: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -2898.817334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2898.817334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2899.216244 (E_RNA) where: Base-Base interactions energy: -2063.153 where: short stacking energy: -850.205 Base-Backbone interact. energy: -1.764 local terms energy: -834.298512 where: bonds (distance) C4'-P energy: -139.460 bonds (distance) P-C4' energy: -164.957 flat angles C4'-P-C4' energy: -178.088 flat angles P-C4'-P energy: -128.354 tors. eta vs tors. theta energy: -223.440 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: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -2692.520418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.520418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.180923 (E_RNA) where: Base-Base interactions energy: -1898.376 where: short stacking energy: -812.631 Base-Backbone interact. energy: 1.067 local terms energy: -795.872254 where: bonds (distance) C4'-P energy: -141.798 bonds (distance) P-C4' energy: -146.347 flat angles C4'-P-C4' energy: -186.413 flat angles P-C4'-P energy: -106.411 tors. eta vs tors. theta energy: -214.903 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: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -2568.562735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.562735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.164830 (E_RNA) where: Base-Base interactions energy: -1758.982 where: short stacking energy: -789.290 Base-Backbone interact. energy: -2.583 local terms energy: -807.600713 where: bonds (distance) C4'-P energy: -164.530 bonds (distance) P-C4' energy: -138.573 flat angles C4'-P-C4' energy: -175.536 flat angles P-C4'-P energy: -105.104 tors. eta vs tors. theta energy: -223.858 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: 6, replica: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -2501.354893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.354893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.640484 (E_RNA) where: Base-Base interactions energy: -1695.718 where: short stacking energy: -748.903 Base-Backbone interact. energy: 0.823 local terms energy: -806.745838 where: bonds (distance) C4'-P energy: -166.163 bonds (distance) P-C4' energy: -140.638 flat angles C4'-P-C4' energy: -178.662 flat angles P-C4'-P energy: -106.235 tors. eta vs tors. theta energy: -215.049 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: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -2154.420202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.420202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.938921 (E_RNA) where: Base-Base interactions energy: -1468.440 where: short stacking energy: -646.938 Base-Backbone interact. energy: 0.652 local terms energy: -688.151170 where: bonds (distance) C4'-P energy: -142.617 bonds (distance) P-C4' energy: -131.227 flat angles C4'-P-C4' energy: -148.485 flat angles P-C4'-P energy: -98.483 tors. eta vs tors. theta energy: -167.340 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: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -2025.126881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.126881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.781300 (E_RNA) where: Base-Base interactions energy: -1377.379 where: short stacking energy: -603.517 Base-Backbone interact. energy: -4.919 local terms energy: -643.483181 where: bonds (distance) C4'-P energy: -108.629 bonds (distance) P-C4' energy: -148.481 flat angles C4'-P-C4' energy: -141.357 flat angles P-C4'-P energy: -95.563 tors. eta vs tors. theta energy: -149.453 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: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -1472.810958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.810958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.774486 (E_RNA) where: Base-Base interactions energy: -919.242 where: short stacking energy: -410.865 Base-Backbone interact. energy: 3.781 local terms energy: -558.313615 where: bonds (distance) C4'-P energy: -120.256 bonds (distance) P-C4' energy: -125.756 flat angles C4'-P-C4' energy: -150.064 flat angles P-C4'-P energy: -92.487 tors. eta vs tors. theta energy: -69.751 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: 10, replica: 5 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -1283.094540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.094540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.825676 (E_RNA) where: Base-Base interactions energy: -811.744 where: short stacking energy: -359.739 Base-Backbone interact. energy: -1.228 local terms energy: -470.853612 where: bonds (distance) C4'-P energy: -129.332 bonds (distance) P-C4' energy: -134.811 flat angles C4'-P-C4' energy: -121.994 flat angles P-C4'-P energy: -56.001 tors. eta vs tors. theta energy: -28.716 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: 1, replica: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -3082.932725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3082.932725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3083.136502 (E_RNA) where: Base-Base interactions energy: -2113.786 where: short stacking energy: -896.780 Base-Backbone interact. energy: -2.733 local terms energy: -966.616899 where: bonds (distance) C4'-P energy: -185.078 bonds (distance) P-C4' energy: -174.257 flat angles C4'-P-C4' energy: -193.343 flat angles P-C4'-P energy: -141.538 tors. eta vs tors. theta energy: -272.401 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: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -3020.923181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3020.923181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3021.550635 (E_RNA) where: Base-Base interactions energy: -2131.850 where: short stacking energy: -901.875 Base-Backbone interact. energy: -2.753 local terms energy: -886.947460 where: bonds (distance) C4'-P energy: -143.472 bonds (distance) P-C4' energy: -170.174 flat angles C4'-P-C4' energy: -197.444 flat angles P-C4'-P energy: -122.350 tors. eta vs tors. theta energy: -253.508 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: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -2883.999796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2883.999796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.124315 (E_RNA) where: Base-Base interactions energy: -2018.022 where: short stacking energy: -837.397 Base-Backbone interact. energy: -3.328 local terms energy: -862.774291 where: bonds (distance) C4'-P energy: -145.488 bonds (distance) P-C4' energy: -167.820 flat angles C4'-P-C4' energy: -195.689 flat angles P-C4'-P energy: -120.122 tors. eta vs tors. theta energy: -233.654 Dist. restrs. and SS energy: 0.125 (S_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: 466 Temperature: 1.050000 Total energy: -2689.430492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.430492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.671810 (E_RNA) where: Base-Base interactions energy: -1903.514 where: short stacking energy: -798.839 Base-Backbone interact. energy: -2.998 local terms energy: -783.159212 where: bonds (distance) C4'-P energy: -136.915 bonds (distance) P-C4' energy: -145.162 flat angles C4'-P-C4' energy: -178.166 flat angles P-C4'-P energy: -104.967 tors. eta vs tors. theta energy: -217.950 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: 5, replica: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -2588.656424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.656424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.141213 (E_RNA) where: Base-Base interactions energy: -1831.190 where: short stacking energy: -760.312 Base-Backbone interact. energy: -3.433 local terms energy: -754.517741 where: bonds (distance) C4'-P energy: -144.202 bonds (distance) P-C4' energy: -135.053 flat angles C4'-P-C4' energy: -158.449 flat angles P-C4'-P energy: -100.577 tors. eta vs tors. theta energy: -216.237 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: 6, replica: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -2442.103692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.103692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.577875 (E_RNA) where: Base-Base interactions energy: -1698.893 where: short stacking energy: -734.228 Base-Backbone interact. energy: 0.456 local terms energy: -744.140577 where: bonds (distance) C4'-P energy: -146.944 bonds (distance) P-C4' energy: -127.343 flat angles C4'-P-C4' energy: -151.305 flat angles P-C4'-P energy: -114.540 tors. eta vs tors. theta energy: -204.008 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: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -2139.792427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.792427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.909770 (E_RNA) where: Base-Base interactions energy: -1456.246 where: short stacking energy: -634.068 Base-Backbone interact. energy: 8.135 local terms energy: -691.799615 where: bonds (distance) C4'-P energy: -126.121 bonds (distance) P-C4' energy: -145.749 flat angles C4'-P-C4' energy: -166.292 flat angles P-C4'-P energy: -98.293 tors. eta vs tors. theta energy: -155.344 Dist. restrs. and SS energy: 0.117 (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: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -2074.119209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.119209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.445034 (E_RNA) where: Base-Base interactions energy: -1408.073 where: short stacking energy: -596.538 Base-Backbone interact. energy: -3.023 local terms energy: -664.348794 where: bonds (distance) C4'-P energy: -134.425 bonds (distance) P-C4' energy: -134.760 flat angles C4'-P-C4' energy: -142.473 flat angles P-C4'-P energy: -108.142 tors. eta vs tors. theta energy: -144.548 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -1549.718667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.718667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.543003 (E_RNA) where: Base-Base interactions energy: -967.102 where: short stacking energy: -454.515 Base-Backbone interact. energy: 2.199 local terms energy: -586.639395 where: bonds (distance) C4'-P energy: -122.024 bonds (distance) P-C4' energy: -142.883 flat angles C4'-P-C4' energy: -123.064 flat angles P-C4'-P energy: -99.051 tors. eta vs tors. theta energy: -99.617 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: 10, replica: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -1335.120697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.120697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.334970 (E_RNA) where: Base-Base interactions energy: -844.379 where: short stacking energy: -373.096 Base-Backbone interact. energy: 4.965 local terms energy: -496.921800 where: bonds (distance) C4'-P energy: -117.326 bonds (distance) P-C4' energy: -120.105 flat angles C4'-P-C4' energy: -130.378 flat angles P-C4'-P energy: -84.187 tors. eta vs tors. theta energy: -44.926 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: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -3096.518854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3096.518854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3097.320404 (E_RNA) where: Base-Base interactions energy: -2153.719 where: short stacking energy: -936.124 Base-Backbone interact. energy: -3.683 local terms energy: -939.918200 where: bonds (distance) C4'-P energy: -168.175 bonds (distance) P-C4' energy: -175.497 flat angles C4'-P-C4' energy: -192.440 flat angles P-C4'-P energy: -135.616 tors. eta vs tors. theta energy: -268.190 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: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -3008.912070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3008.912070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3009.160917 (E_RNA) where: Base-Base interactions energy: -2132.310 where: short stacking energy: -899.062 Base-Backbone interact. energy: -2.604 local terms energy: -874.246337 where: bonds (distance) C4'-P energy: -149.821 bonds (distance) P-C4' energy: -169.799 flat angles C4'-P-C4' energy: -194.889 flat angles P-C4'-P energy: -108.227 tors. eta vs tors. theta energy: -251.511 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: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -2906.377489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2906.377489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.685636 (E_RNA) where: Base-Base interactions energy: -2076.207 where: short stacking energy: -852.577 Base-Backbone interact. energy: 0.599 local terms energy: -831.077394 where: bonds (distance) C4'-P energy: -152.330 bonds (distance) P-C4' energy: -154.582 flat angles C4'-P-C4' energy: -179.313 flat angles P-C4'-P energy: -110.501 tors. eta vs tors. theta energy: -234.353 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: 4, replica: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -2715.910504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.910504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.400687 (E_RNA) where: Base-Base interactions energy: -1892.287 where: short stacking energy: -816.801 Base-Backbone interact. energy: -5.451 local terms energy: -818.662381 where: bonds (distance) C4'-P energy: -152.999 bonds (distance) P-C4' energy: -150.745 flat angles C4'-P-C4' energy: -174.543 flat angles P-C4'-P energy: -126.946 tors. eta vs tors. theta energy: -213.430 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: 467 Temperature: 1.100000 Total energy: -2642.701673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.701673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.201383 (E_RNA) where: Base-Base interactions energy: -1827.726 where: short stacking energy: -795.442 Base-Backbone interact. energy: 0.701 local terms energy: -816.176527 where: bonds (distance) C4'-P energy: -135.374 bonds (distance) P-C4' energy: -140.571 flat angles C4'-P-C4' energy: -180.519 flat angles P-C4'-P energy: -116.313 tors. eta vs tors. theta energy: -243.399 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: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -2486.182875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.182875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.895764 (E_RNA) where: Base-Base interactions energy: -1706.853 where: short stacking energy: -741.574 Base-Backbone interact. energy: -3.156 local terms energy: -776.887487 where: bonds (distance) C4'-P energy: -151.424 bonds (distance) P-C4' energy: -137.266 flat angles C4'-P-C4' energy: -172.117 flat angles P-C4'-P energy: -111.076 tors. eta vs tors. theta energy: -205.004 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: 7, replica: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -2104.239005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.239005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.589729 (E_RNA) where: Base-Base interactions energy: -1427.306 where: short stacking energy: -627.305 Base-Backbone interact. energy: -2.965 local terms energy: -674.318518 where: bonds (distance) C4'-P energy: -125.114 bonds (distance) P-C4' energy: -163.955 flat angles C4'-P-C4' energy: -149.711 flat angles P-C4'-P energy: -102.287 tors. eta vs tors. theta energy: -133.252 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: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -2064.141553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.141553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.283506 (E_RNA) where: Base-Base interactions energy: -1404.399 where: short stacking energy: -619.631 Base-Backbone interact. energy: -1.013 local terms energy: -660.870575 where: bonds (distance) C4'-P energy: -123.667 bonds (distance) P-C4' energy: -130.666 flat angles C4'-P-C4' energy: -137.414 flat angles P-C4'-P energy: -104.842 tors. eta vs tors. theta energy: -164.282 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -1605.545909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.545909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.129758 (E_RNA) where: Base-Base interactions energy: -1013.834 where: short stacking energy: -496.419 Base-Backbone interact. energy: 3.202 local terms energy: -595.497896 where: bonds (distance) C4'-P energy: -145.987 bonds (distance) P-C4' energy: -144.641 flat angles C4'-P-C4' energy: -115.379 flat angles P-C4'-P energy: -88.206 tors. eta vs tors. theta energy: -101.285 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: 10, replica: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -1310.313950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.313950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.780672 (E_RNA) where: Base-Base interactions energy: -845.198 where: short stacking energy: -414.272 Base-Backbone interact. energy: 7.741 local terms energy: -474.323950 where: bonds (distance) C4'-P energy: -111.151 bonds (distance) P-C4' energy: -119.783 flat angles C4'-P-C4' energy: -126.931 flat angles P-C4'-P energy: -67.121 tors. eta vs tors. theta energy: -49.337 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: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -3052.298232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3052.298232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3052.831703 (E_RNA) where: Base-Base interactions energy: -2153.855 where: short stacking energy: -919.532 Base-Backbone interact. energy: -2.600 local terms energy: -896.376074 where: bonds (distance) C4'-P energy: -172.444 bonds (distance) P-C4' energy: -143.558 flat angles C4'-P-C4' energy: -194.603 flat angles P-C4'-P energy: -121.973 tors. eta vs tors. theta energy: -263.798 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: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -3022.400823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3022.400823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3023.008724 (E_RNA) where: Base-Base interactions energy: -2141.467 where: short stacking energy: -910.726 Base-Backbone interact. energy: -2.740 local terms energy: -878.801976 where: bonds (distance) C4'-P energy: -163.522 bonds (distance) P-C4' energy: -154.845 flat angles C4'-P-C4' energy: -191.016 flat angles P-C4'-P energy: -126.863 tors. eta vs tors. theta energy: -242.556 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: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -2874.014749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2874.014749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2874.195161 (E_RNA) where: Base-Base interactions energy: -2019.336 where: short stacking energy: -839.966 Base-Backbone interact. energy: -1.706 local terms energy: -853.152654 where: bonds (distance) C4'-P energy: -158.235 bonds (distance) P-C4' energy: -165.161 flat angles C4'-P-C4' energy: -174.363 flat angles P-C4'-P energy: -127.073 tors. eta vs tors. theta energy: -228.321 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: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -2725.688261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.688261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.093352 (E_RNA) where: Base-Base interactions energy: -1911.639 where: short stacking energy: -809.615 Base-Backbone interact. energy: -2.900 local terms energy: -811.554706 where: bonds (distance) C4'-P energy: -175.563 bonds (distance) P-C4' energy: -130.689 flat angles C4'-P-C4' energy: -175.197 flat angles P-C4'-P energy: -99.332 tors. eta vs tors. theta energy: -230.773 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: 5, replica: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -2553.137361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.137361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.245642 (E_RNA) where: Base-Base interactions energy: -1786.357 where: short stacking energy: -752.024 Base-Backbone interact. energy: -3.762 local terms energy: -764.126530 where: bonds (distance) C4'-P energy: -141.282 bonds (distance) P-C4' energy: -152.956 flat angles C4'-P-C4' energy: -170.898 flat angles P-C4'-P energy: -103.870 tors. eta vs tors. theta energy: -195.120 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: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -2519.456641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.456641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.990690 (E_RNA) where: Base-Base interactions energy: -1728.739 where: short stacking energy: -753.950 Base-Backbone interact. energy: 0.891 local terms energy: -792.142470 where: bonds (distance) C4'-P energy: -146.178 bonds (distance) P-C4' energy: -156.722 flat angles C4'-P-C4' energy: -164.090 flat angles P-C4'-P energy: -105.002 tors. eta vs tors. theta energy: -220.151 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: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -2135.895315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.895315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.660434 (E_RNA) where: Base-Base interactions energy: -1434.455 where: short stacking energy: -621.173 Base-Backbone interact. energy: -4.752 local terms energy: -697.453949 where: bonds (distance) C4'-P energy: -135.653 bonds (distance) P-C4' energy: -146.507 flat angles C4'-P-C4' energy: -153.845 flat angles P-C4'-P energy: -107.305 tors. eta vs tors. theta energy: -154.144 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: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -1992.044211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.044211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.021604 (E_RNA) where: Base-Base interactions energy: -1368.658 where: short stacking energy: -581.794 Base-Backbone interact. energy: 0.974 local terms energy: -625.337733 where: bonds (distance) C4'-P energy: -133.828 bonds (distance) P-C4' energy: -119.777 flat angles C4'-P-C4' energy: -137.337 flat angles P-C4'-P energy: -85.253 tors. eta vs tors. theta energy: -149.143 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -1573.896614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.896614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.464522 (E_RNA) where: Base-Base interactions energy: -1032.905 where: short stacking energy: -481.319 Base-Backbone interact. energy: -1.009 local terms energy: -540.549865 where: bonds (distance) C4'-P energy: -136.005 bonds (distance) P-C4' energy: -132.847 flat angles C4'-P-C4' energy: -124.464 flat angles P-C4'-P energy: -62.363 tors. eta vs tors. theta energy: -84.872 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: 10, replica: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -1290.126699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.126699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.076024 (E_RNA) where: Base-Base interactions energy: -808.693 where: short stacking energy: -384.168 Base-Backbone interact. energy: 4.896 local terms energy: -487.279447 where: bonds (distance) C4'-P energy: -121.940 bonds (distance) P-C4' energy: -114.971 flat angles C4'-P-C4' energy: -115.192 flat angles P-C4'-P energy: -89.990 tors. eta vs tors. theta energy: -45.186 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: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -3095.542914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3095.542914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3095.846470 (E_RNA) where: Base-Base interactions energy: -2153.378 where: short stacking energy: -930.363 Base-Backbone interact. energy: -2.322 local terms energy: -940.146262 where: bonds (distance) C4'-P energy: -157.293 bonds (distance) P-C4' energy: -174.148 flat angles C4'-P-C4' energy: -196.025 flat angles P-C4'-P energy: -142.653 tors. eta vs tors. theta energy: -270.028 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: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -2998.464123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2998.464123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2998.830802 (E_RNA) where: Base-Base interactions energy: -2097.139 where: short stacking energy: -894.465 Base-Backbone interact. energy: -2.800 local terms energy: -898.892070 where: bonds (distance) C4'-P energy: -157.553 bonds (distance) P-C4' energy: -158.547 flat angles C4'-P-C4' energy: -194.915 flat angles P-C4'-P energy: -132.848 tors. eta vs tors. theta energy: -255.029 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: 3, replica: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -2878.773302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2878.773302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.084287 (E_RNA) where: Base-Base interactions energy: -2035.713 where: short stacking energy: -865.256 Base-Backbone interact. energy: 1.422 local terms energy: -844.793608 where: bonds (distance) C4'-P energy: -144.057 bonds (distance) P-C4' energy: -154.011 flat angles C4'-P-C4' energy: -185.921 flat angles P-C4'-P energy: -121.896 tors. eta vs tors. theta energy: -238.909 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: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -2692.377195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.377195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.946219 (E_RNA) where: Base-Base interactions energy: -1865.487 where: short stacking energy: -818.130 Base-Backbone interact. energy: 0.859 local terms energy: -828.318324 where: bonds (distance) C4'-P energy: -162.303 bonds (distance) P-C4' energy: -146.330 flat angles C4'-P-C4' energy: -186.167 flat angles P-C4'-P energy: -113.004 tors. eta vs tors. theta energy: -220.515 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: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -2553.554043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.554043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.973559 (E_RNA) where: Base-Base interactions energy: -1787.942 where: short stacking energy: -749.759 Base-Backbone interact. energy: -1.206 local terms energy: -764.825935 where: bonds (distance) C4'-P energy: -144.252 bonds (distance) P-C4' energy: -137.744 flat angles C4'-P-C4' energy: -179.479 flat angles P-C4'-P energy: -101.378 tors. eta vs tors. theta energy: -201.973 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: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -2455.963885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.963885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.262907 (E_RNA) where: Base-Base interactions energy: -1699.796 where: short stacking energy: -754.787 Base-Backbone interact. energy: -0.611 local terms energy: -755.856807 where: bonds (distance) C4'-P energy: -131.724 bonds (distance) P-C4' energy: -115.061 flat angles C4'-P-C4' energy: -172.514 flat angles P-C4'-P energy: -123.124 tors. eta vs tors. theta energy: -213.434 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: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -2126.366662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.366662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.052103 (E_RNA) where: Base-Base interactions energy: -1450.181 where: short stacking energy: -648.673 Base-Backbone interact. energy: -1.556 local terms energy: -675.314765 where: bonds (distance) C4'-P energy: -113.133 bonds (distance) P-C4' energy: -150.902 flat angles C4'-P-C4' energy: -173.573 flat angles P-C4'-P energy: -80.126 tors. eta vs tors. theta energy: -157.581 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: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -2023.074463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.074463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.117927 (E_RNA) where: Base-Base interactions energy: -1402.388 where: short stacking energy: -564.469 Base-Backbone interact. energy: 0.712 local terms energy: -622.441994 where: bonds (distance) C4'-P energy: -135.004 bonds (distance) P-C4' energy: -130.238 flat angles C4'-P-C4' energy: -140.171 flat angles P-C4'-P energy: -96.553 tors. eta vs tors. theta energy: -120.475 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: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -1542.174832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.174832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.612790 (E_RNA) where: Base-Base interactions energy: -984.251 where: short stacking energy: -454.843 Base-Backbone interact. energy: 1.681 local terms energy: -560.042970 where: bonds (distance) C4'-P energy: -129.828 bonds (distance) P-C4' energy: -143.881 flat angles C4'-P-C4' energy: -123.500 flat angles P-C4'-P energy: -79.684 tors. eta vs tors. theta energy: -83.150 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: 10, replica: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -1225.609818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.609818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.959653 (E_RNA) where: Base-Base interactions energy: -707.324 where: short stacking energy: -364.124 Base-Backbone interact. energy: -2.253 local terms energy: -517.382202 where: bonds (distance) C4'-P energy: -123.405 bonds (distance) P-C4' energy: -138.923 flat angles C4'-P-C4' energy: -130.736 flat angles P-C4'-P energy: -84.166 tors. eta vs tors. theta energy: -40.152 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: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -3108.599842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3108.599842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3108.775969 (E_RNA) where: Base-Base interactions energy: -2159.621 where: short stacking energy: -940.756 Base-Backbone interact. energy: -2.558 local terms energy: -946.596733 where: bonds (distance) C4'-P energy: -177.501 bonds (distance) P-C4' energy: -162.599 flat angles C4'-P-C4' energy: -194.210 flat angles P-C4'-P energy: -133.358 tors. eta vs tors. theta energy: -278.929 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: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -2999.913204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2999.913204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3000.506876 (E_RNA) where: Base-Base interactions energy: -2106.530 where: short stacking energy: -871.696 Base-Backbone interact. energy: -3.437 local terms energy: -890.539381 where: bonds (distance) C4'-P energy: -155.749 bonds (distance) P-C4' energy: -174.976 flat angles C4'-P-C4' energy: -190.154 flat angles P-C4'-P energy: -128.232 tors. eta vs tors. theta energy: -241.428 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: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -2859.123892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2859.123892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2859.854347 (E_RNA) where: Base-Base interactions energy: -2027.963 where: short stacking energy: -852.327 Base-Backbone interact. energy: -4.481 local terms energy: -827.410826 where: bonds (distance) C4'-P energy: -153.774 bonds (distance) P-C4' energy: -156.338 flat angles C4'-P-C4' energy: -180.176 flat angles P-C4'-P energy: -111.866 tors. eta vs tors. theta energy: -225.258 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: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -2703.543855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.543855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.448507 (E_RNA) where: Base-Base interactions energy: -1883.730 where: short stacking energy: -813.766 Base-Backbone interact. energy: -1.832 local terms energy: -818.886532 where: bonds (distance) C4'-P energy: -152.575 bonds (distance) P-C4' energy: -139.890 flat angles C4'-P-C4' energy: -182.471 flat angles P-C4'-P energy: -118.143 tors. eta vs tors. theta energy: -225.807 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: 5, replica: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -2591.572107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.572107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.211632 (E_RNA) where: Base-Base interactions energy: -1805.078 where: short stacking energy: -755.508 Base-Backbone interact. energy: -5.043 local terms energy: -782.090569 where: bonds (distance) C4'-P energy: -137.992 bonds (distance) P-C4' energy: -150.756 flat angles C4'-P-C4' energy: -158.040 flat angles P-C4'-P energy: -120.590 tors. eta vs tors. theta energy: -214.712 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: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -2400.367378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.367378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.097986 (E_RNA) where: Base-Base interactions energy: -1630.215 where: short stacking energy: -689.154 Base-Backbone interact. energy: 0.075 local terms energy: -770.958035 where: bonds (distance) C4'-P energy: -137.314 bonds (distance) P-C4' energy: -161.379 flat angles C4'-P-C4' energy: -165.735 flat angles P-C4'-P energy: -105.005 tors. eta vs tors. theta energy: -201.525 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: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -2159.611627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.611627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.431326 (E_RNA) where: Base-Base interactions energy: -1451.963 where: short stacking energy: -635.356 Base-Backbone interact. energy: -4.289 local terms energy: -704.178853 where: bonds (distance) C4'-P energy: -133.665 bonds (distance) P-C4' energy: -152.663 flat angles C4'-P-C4' energy: -156.333 flat angles P-C4'-P energy: -106.493 tors. eta vs tors. theta energy: -155.025 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: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -2055.550119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.550119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.595536 (E_RNA) where: Base-Base interactions energy: -1373.160 where: short stacking energy: -630.922 Base-Backbone interact. energy: -0.234 local terms energy: -683.201400 where: bonds (distance) C4'-P energy: -141.325 bonds (distance) P-C4' energy: -162.419 flat angles C4'-P-C4' energy: -154.421 flat angles P-C4'-P energy: -77.011 tors. eta vs tors. theta energy: -148.025 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: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1562.691304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.691304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.774571 (E_RNA) where: Base-Base interactions energy: -999.618 where: short stacking energy: -475.074 Base-Backbone interact. energy: -1.707 local terms energy: -565.449650 where: bonds (distance) C4'-P energy: -117.086 bonds (distance) P-C4' energy: -138.156 flat angles C4'-P-C4' energy: -132.978 flat angles P-C4'-P energy: -88.819 tors. eta vs tors. theta energy: -88.411 Dist. restrs. and SS energy: 4.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -1228.123336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.123336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.473619 (E_RNA) where: Base-Base interactions energy: -771.210 where: short stacking energy: -371.978 Base-Backbone interact. energy: 7.798 local terms energy: -465.061669 where: bonds (distance) C4'-P energy: -130.901 bonds (distance) P-C4' energy: -127.340 flat angles C4'-P-C4' energy: -101.821 flat angles P-C4'-P energy: -60.537 tors. eta vs tors. theta energy: -44.463 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: 1, replica: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -3118.269890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3118.269890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3118.665183 (E_RNA) where: Base-Base interactions energy: -2173.354 where: short stacking energy: -917.513 Base-Backbone interact. energy: -3.373 local terms energy: -941.938401 where: bonds (distance) C4'-P energy: -172.914 bonds (distance) P-C4' energy: -165.011 flat angles C4'-P-C4' energy: -193.872 flat angles P-C4'-P energy: -141.854 tors. eta vs tors. theta energy: -268.288 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: 471 Temperature: 0.950000 Total energy: -3010.822352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3010.822352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3011.384355 (E_RNA) where: Base-Base interactions energy: -2121.032 where: short stacking energy: -898.062 Base-Backbone interact. energy: 3.111 local terms energy: -893.463980 where: bonds (distance) C4'-P energy: -162.068 bonds (distance) P-C4' energy: -178.804 flat angles C4'-P-C4' energy: -178.789 flat angles P-C4'-P energy: -134.593 tors. eta vs tors. theta energy: -239.210 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: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -2899.101389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2899.101389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2899.313463 (E_RNA) where: Base-Base interactions energy: -2035.578 where: short stacking energy: -859.391 Base-Backbone interact. energy: -2.908 local terms energy: -860.827408 where: bonds (distance) C4'-P energy: -151.428 bonds (distance) P-C4' energy: -173.782 flat angles C4'-P-C4' energy: -183.762 flat angles P-C4'-P energy: -122.231 tors. eta vs tors. theta energy: -229.625 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: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -2773.273742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.273742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.579084 (E_RNA) where: Base-Base interactions energy: -1937.980 where: short stacking energy: -809.833 Base-Backbone interact. energy: -3.267 local terms energy: -832.332139 where: bonds (distance) C4'-P energy: -146.599 bonds (distance) P-C4' energy: -148.551 flat angles C4'-P-C4' energy: -182.398 flat angles P-C4'-P energy: -120.663 tors. eta vs tors. theta energy: -234.121 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: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -2588.413284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.413284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.203963 (E_RNA) where: Base-Base interactions energy: -1816.078 where: short stacking energy: -752.883 Base-Backbone interact. energy: -1.202 local terms energy: -771.923443 where: bonds (distance) C4'-P energy: -127.926 bonds (distance) P-C4' energy: -158.390 flat angles C4'-P-C4' energy: -175.106 flat angles P-C4'-P energy: -108.753 tors. eta vs tors. theta energy: -201.749 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: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -2416.393457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.393457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.060382 (E_RNA) where: Base-Base interactions energy: -1633.664 where: short stacking energy: -736.969 Base-Backbone interact. energy: -1.995 local terms energy: -781.401477 where: bonds (distance) C4'-P energy: -151.527 bonds (distance) P-C4' energy: -142.210 flat angles C4'-P-C4' energy: -165.911 flat angles P-C4'-P energy: -106.899 tors. eta vs tors. theta energy: -214.854 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: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -2105.901089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.901089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.792837 (E_RNA) where: Base-Base interactions energy: -1448.460 where: short stacking energy: -611.152 Base-Backbone interact. energy: -3.695 local terms energy: -654.638619 where: bonds (distance) C4'-P energy: -117.512 bonds (distance) P-C4' energy: -132.214 flat angles C4'-P-C4' energy: -154.653 flat angles P-C4'-P energy: -98.330 tors. eta vs tors. theta energy: -151.930 Dist. restrs. and SS energy: 0.892 (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: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -2022.382671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.382671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.955033 (E_RNA) where: Base-Base interactions energy: -1380.701 where: short stacking energy: -598.318 Base-Backbone interact. energy: -2.043 local terms energy: -640.211145 where: bonds (distance) C4'-P energy: -132.658 bonds (distance) P-C4' energy: -134.194 flat angles C4'-P-C4' energy: -144.064 flat angles P-C4'-P energy: -88.763 tors. eta vs tors. theta energy: -140.532 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: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -1594.765709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.765709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.201013 (E_RNA) where: Base-Base interactions energy: -1069.688 where: short stacking energy: -505.477 Base-Backbone interact. energy: 8.993 local terms energy: -534.506623 where: bonds (distance) C4'-P energy: -104.836 bonds (distance) P-C4' energy: -131.847 flat angles C4'-P-C4' energy: -143.778 flat angles P-C4'-P energy: -72.427 tors. eta vs tors. theta energy: -81.618 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: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -1177.736661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.736661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.191460 (E_RNA) where: Base-Base interactions energy: -678.959 where: short stacking energy: -331.952 Base-Backbone interact. energy: -1.768 local terms energy: -497.464997 where: bonds (distance) C4'-P energy: -113.774 bonds (distance) P-C4' energy: -137.759 flat angles C4'-P-C4' energy: -110.296 flat angles P-C4'-P energy: -83.396 tors. eta vs tors. theta energy: -52.240 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: 1, replica: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -3090.312141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3090.312141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3090.858491 (E_RNA) where: Base-Base interactions energy: -2163.671 where: short stacking energy: -934.330 Base-Backbone interact. energy: -3.036 local terms energy: -924.150912 where: bonds (distance) C4'-P energy: -153.525 bonds (distance) P-C4' energy: -158.679 flat angles C4'-P-C4' energy: -200.535 flat angles P-C4'-P energy: -139.921 tors. eta vs tors. theta energy: -271.491 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: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -3012.974743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3012.974743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3013.443999 (E_RNA) where: Base-Base interactions energy: -2135.504 where: short stacking energy: -916.175 Base-Backbone interact. energy: -1.272 local terms energy: -876.667509 where: bonds (distance) C4'-P energy: -154.777 bonds (distance) P-C4' energy: -154.584 flat angles C4'-P-C4' energy: -192.316 flat angles P-C4'-P energy: -134.807 tors. eta vs tors. theta energy: -240.184 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: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -2896.685843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2896.685843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2896.918020 (E_RNA) where: Base-Base interactions energy: -2032.023 where: short stacking energy: -819.810 Base-Backbone interact. energy: -3.084 local terms energy: -861.810998 where: bonds (distance) C4'-P energy: -176.822 bonds (distance) P-C4' energy: -164.111 flat angles C4'-P-C4' energy: -170.371 flat angles P-C4'-P energy: -122.918 tors. eta vs tors. theta energy: -227.589 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: 4, replica: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -2802.855269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.855269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.545660 (E_RNA) where: Base-Base interactions energy: -1954.895 where: short stacking energy: -864.176 Base-Backbone interact. energy: -2.167 local terms energy: -846.483491 where: bonds (distance) C4'-P energy: -148.564 bonds (distance) P-C4' energy: -147.770 flat angles C4'-P-C4' energy: -189.654 flat angles P-C4'-P energy: -121.651 tors. eta vs tors. theta energy: -238.845 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -2590.590823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.590823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.040251 (E_RNA) where: Base-Base interactions energy: -1841.487 where: short stacking energy: -767.876 Base-Backbone interact. energy: -3.714 local terms energy: -745.839775 where: bonds (distance) C4'-P energy: -121.105 bonds (distance) P-C4' energy: -128.285 flat angles C4'-P-C4' energy: -184.500 flat angles P-C4'-P energy: -105.095 tors. eta vs tors. theta energy: -206.854 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: 6, replica: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -2399.779521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.779521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.186433 (E_RNA) where: Base-Base interactions energy: -1650.889 where: short stacking energy: -761.060 Base-Backbone interact. energy: 1.985 local terms energy: -751.282668 where: bonds (distance) C4'-P energy: -118.870 bonds (distance) P-C4' energy: -129.712 flat angles C4'-P-C4' energy: -171.367 flat angles P-C4'-P energy: -129.069 tors. eta vs tors. theta energy: -202.265 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: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -2159.526354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.526354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.960008 (E_RNA) where: Base-Base interactions energy: -1457.944 where: short stacking energy: -619.935 Base-Backbone interact. energy: -3.862 local terms energy: -698.154142 where: bonds (distance) C4'-P energy: -139.870 bonds (distance) P-C4' energy: -149.731 flat angles C4'-P-C4' energy: -159.242 flat angles P-C4'-P energy: -107.079 tors. eta vs tors. theta energy: -142.233 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: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -2050.976333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.976333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.513087 (E_RNA) where: Base-Base interactions energy: -1388.322 where: short stacking energy: -610.805 Base-Backbone interact. energy: 3.845 local terms energy: -668.036045 where: bonds (distance) C4'-P energy: -138.155 bonds (distance) P-C4' energy: -130.471 flat angles C4'-P-C4' energy: -151.599 flat angles P-C4'-P energy: -102.936 tors. eta vs tors. theta energy: -144.876 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: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -1632.405975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.405975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.710920 (E_RNA) where: Base-Base interactions energy: -1066.173 where: short stacking energy: -509.333 Base-Backbone interact. energy: 0.063 local terms energy: -567.600417 where: bonds (distance) C4'-P energy: -125.477 bonds (distance) P-C4' energy: -135.948 flat angles C4'-P-C4' energy: -140.774 flat angles P-C4'-P energy: -72.845 tors. eta vs tors. theta energy: -92.557 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: 10, replica: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -1222.294592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.294592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.184967 (E_RNA) where: Base-Base interactions energy: -739.231 where: short stacking energy: -330.313 Base-Backbone interact. energy: -2.181 local terms energy: -481.773230 where: bonds (distance) C4'-P energy: -113.040 bonds (distance) P-C4' energy: -138.209 flat angles C4'-P-C4' energy: -123.672 flat angles P-C4'-P energy: -68.655 tors. eta vs tors. theta energy: -38.197 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: 1, replica: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -3098.535606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3098.535606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3098.842300 (E_RNA) where: Base-Base interactions energy: -2147.898 where: short stacking energy: -934.797 Base-Backbone interact. energy: -1.833 local terms energy: -949.111510 where: bonds (distance) C4'-P energy: -169.227 bonds (distance) P-C4' energy: -164.944 flat angles C4'-P-C4' energy: -204.358 flat angles P-C4'-P energy: -137.946 tors. eta vs tors. theta energy: -272.637 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: 473 Temperature: 0.950000 Total energy: -3020.557521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3020.557521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3021.280580 (E_RNA) where: Base-Base interactions energy: -2104.011 where: short stacking energy: -909.151 Base-Backbone interact. energy: -3.407 local terms energy: -913.862111 where: bonds (distance) C4'-P energy: -167.829 bonds (distance) P-C4' energy: -156.232 flat angles C4'-P-C4' energy: -195.373 flat angles P-C4'-P energy: -132.391 tors. eta vs tors. theta energy: -262.038 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: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -2912.886347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2912.886347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2913.244798 (E_RNA) where: Base-Base interactions energy: -2068.158 where: short stacking energy: -853.282 Base-Backbone interact. energy: -0.051 local terms energy: -845.035766 where: bonds (distance) C4'-P energy: -150.295 bonds (distance) P-C4' energy: -157.000 flat angles C4'-P-C4' energy: -175.803 flat angles P-C4'-P energy: -127.127 tors. eta vs tors. theta energy: -234.811 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: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -2765.443377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.443377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.235136 (E_RNA) where: Base-Base interactions energy: -1949.032 where: short stacking energy: -825.674 Base-Backbone interact. energy: -5.289 local terms energy: -811.913923 where: bonds (distance) C4'-P energy: -143.397 bonds (distance) P-C4' energy: -160.937 flat angles C4'-P-C4' energy: -168.541 flat angles P-C4'-P energy: -115.607 tors. eta vs tors. theta energy: -223.432 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: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -2587.411842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.411842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.133766 (E_RNA) where: Base-Base interactions energy: -1787.286 where: short stacking energy: -781.584 Base-Backbone interact. energy: -1.843 local terms energy: -799.005360 where: bonds (distance) C4'-P energy: -159.204 bonds (distance) P-C4' energy: -154.536 flat angles C4'-P-C4' energy: -175.044 flat angles P-C4'-P energy: -92.225 tors. eta vs tors. theta energy: -217.996 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: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -2384.148497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.148497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.496259 (E_RNA) where: Base-Base interactions energy: -1633.049 where: short stacking energy: -711.187 Base-Backbone interact. energy: 6.150 local terms energy: -757.597843 where: bonds (distance) C4'-P energy: -130.749 bonds (distance) P-C4' energy: -151.395 flat angles C4'-P-C4' energy: -159.836 flat angles P-C4'-P energy: -108.018 tors. eta vs tors. theta energy: -207.600 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: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -2158.164977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.164977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.779099 (E_RNA) where: Base-Base interactions energy: -1492.260 where: short stacking energy: -637.661 Base-Backbone interact. energy: -2.221 local terms energy: -664.298427 where: bonds (distance) C4'-P energy: -148.395 bonds (distance) P-C4' energy: -118.072 flat angles C4'-P-C4' energy: -135.015 flat angles P-C4'-P energy: -101.451 tors. eta vs tors. theta energy: -161.365 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: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -2029.497419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.497419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.767931 (E_RNA) where: Base-Base interactions energy: -1435.393 where: short stacking energy: -617.511 Base-Backbone interact. energy: 3.202 local terms energy: -598.576904 where: bonds (distance) C4'-P energy: -128.365 bonds (distance) P-C4' energy: -137.526 flat angles C4'-P-C4' energy: -126.380 flat angles P-C4'-P energy: -80.417 tors. eta vs tors. theta energy: -125.889 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -1556.163677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.163677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.706301 (E_RNA) where: Base-Base interactions energy: -1017.889 where: short stacking energy: -478.217 Base-Backbone interact. energy: 0.692 local terms energy: -539.509438 where: bonds (distance) C4'-P energy: -124.105 bonds (distance) P-C4' energy: -125.696 flat angles C4'-P-C4' energy: -123.796 flat angles P-C4'-P energy: -85.961 tors. eta vs tors. theta energy: -79.952 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: 10, replica: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -1223.821516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.821516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.765923 (E_RNA) where: Base-Base interactions energy: -714.220 where: short stacking energy: -355.188 Base-Backbone interact. energy: -1.284 local terms energy: -509.261630 where: bonds (distance) C4'-P energy: -126.692 bonds (distance) P-C4' energy: -141.940 flat angles C4'-P-C4' energy: -127.982 flat angles P-C4'-P energy: -82.722 tors. eta vs tors. theta energy: -29.925 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: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -3043.561574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3043.561574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3044.249175 (E_RNA) where: Base-Base interactions energy: -2127.014 where: short stacking energy: -932.727 Base-Backbone interact. energy: -1.757 local terms energy: -915.478632 where: bonds (distance) C4'-P energy: -162.920 bonds (distance) P-C4' energy: -150.223 flat angles C4'-P-C4' energy: -196.011 flat angles P-C4'-P energy: -144.266 tors. eta vs tors. theta energy: -262.059 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: 2, replica: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -3074.539817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3074.539817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3074.810941 (E_RNA) where: Base-Base interactions energy: -2152.360 where: short stacking energy: -937.792 Base-Backbone interact. energy: -2.493 local terms energy: -919.958020 where: bonds (distance) C4'-P energy: -150.415 bonds (distance) P-C4' energy: -172.586 flat angles C4'-P-C4' energy: -185.133 flat angles P-C4'-P energy: -132.743 tors. eta vs tors. theta energy: -279.081 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: 3, replica: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -2848.100391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2848.100391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2848.660939 (E_RNA) where: Base-Base interactions energy: -1990.550 where: short stacking energy: -835.281 Base-Backbone interact. energy: -3.440 local terms energy: -854.671087 where: bonds (distance) C4'-P energy: -156.713 bonds (distance) P-C4' energy: -159.708 flat angles C4'-P-C4' energy: -193.491 flat angles P-C4'-P energy: -120.246 tors. eta vs tors. theta energy: -224.513 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: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -2758.617558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.617558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.936001 (E_RNA) where: Base-Base interactions energy: -1918.151 where: short stacking energy: -826.611 Base-Backbone interact. energy: -2.900 local terms energy: -837.885061 where: bonds (distance) C4'-P energy: -163.596 bonds (distance) P-C4' energy: -168.852 flat angles C4'-P-C4' energy: -153.348 flat angles P-C4'-P energy: -117.017 tors. eta vs tors. theta energy: -235.073 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: 5, replica: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -2583.152676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.152676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.858111 (E_RNA) where: Base-Base interactions energy: -1812.521 where: short stacking energy: -776.019 Base-Backbone interact. energy: -3.111 local terms energy: -768.225728 where: bonds (distance) C4'-P energy: -137.882 bonds (distance) P-C4' energy: -140.273 flat angles C4'-P-C4' energy: -164.762 flat angles P-C4'-P energy: -110.556 tors. eta vs tors. theta energy: -214.752 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: 6, replica: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -2410.256326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.256326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.997874 (E_RNA) where: Base-Base interactions energy: -1643.684 where: short stacking energy: -720.424 Base-Backbone interact. energy: -2.809 local terms energy: -764.504918 where: bonds (distance) C4'-P energy: -135.205 bonds (distance) P-C4' energy: -138.930 flat angles C4'-P-C4' energy: -183.580 flat angles P-C4'-P energy: -102.031 tors. eta vs tors. theta energy: -204.759 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: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -2149.132067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.132067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.258493 (E_RNA) where: Base-Base interactions energy: -1471.003 where: short stacking energy: -674.614 Base-Backbone interact. energy: -1.709 local terms energy: -677.546147 where: bonds (distance) C4'-P energy: -137.768 bonds (distance) P-C4' energy: -133.546 flat angles C4'-P-C4' energy: -153.384 flat angles P-C4'-P energy: -98.941 tors. eta vs tors. theta energy: -153.908 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: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -2009.241815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.241815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.433926 (E_RNA) where: Base-Base interactions energy: -1364.473 where: short stacking energy: -600.132 Base-Backbone interact. energy: -0.249 local terms energy: -646.712256 where: bonds (distance) C4'-P energy: -119.574 bonds (distance) P-C4' energy: -165.440 flat angles C4'-P-C4' energy: -133.970 flat angles P-C4'-P energy: -85.382 tors. eta vs tors. theta energy: -142.346 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1506.188518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.188518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.920766 (E_RNA) where: Base-Base interactions energy: -934.794 where: short stacking energy: -436.583 Base-Backbone interact. energy: -1.317 local terms energy: -570.809998 where: bonds (distance) C4'-P energy: -135.349 bonds (distance) P-C4' energy: -135.194 flat angles C4'-P-C4' energy: -134.535 flat angles P-C4'-P energy: -82.130 tors. eta vs tors. theta energy: -83.603 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: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -1235.899734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.899734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.745940 (E_RNA) where: Base-Base interactions energy: -729.924 where: short stacking energy: -359.529 Base-Backbone interact. energy: -2.670 local terms energy: -504.152628 where: bonds (distance) C4'-P energy: -113.312 bonds (distance) P-C4' energy: -137.486 flat angles C4'-P-C4' energy: -138.412 flat angles P-C4'-P energy: -66.716 tors. eta vs tors. theta energy: -48.227 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: 1, replica: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -3042.804719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3042.804719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3043.071824 (E_RNA) where: Base-Base interactions energy: -2144.287 where: short stacking energy: -912.247 Base-Backbone interact. energy: -2.147 local terms energy: -896.637220 where: bonds (distance) C4'-P energy: -173.071 bonds (distance) P-C4' energy: -156.371 flat angles C4'-P-C4' energy: -189.643 flat angles P-C4'-P energy: -133.456 tors. eta vs tors. theta energy: -244.097 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: 2, replica: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -3030.054977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3030.054977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3031.832789 (E_RNA) where: Base-Base interactions energy: -2116.632 where: short stacking energy: -910.309 Base-Backbone interact. energy: -0.352 local terms energy: -914.848199 where: bonds (distance) C4'-P energy: -155.110 bonds (distance) P-C4' energy: -158.635 flat angles C4'-P-C4' energy: -191.128 flat angles P-C4'-P energy: -147.853 tors. eta vs tors. theta energy: -262.123 Dist. restrs. and SS energy: 1.778 (S_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: 475 Temperature: 1.000000 Total energy: -2856.179022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2856.179022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2856.537113 (E_RNA) where: Base-Base interactions energy: -1986.679 where: short stacking energy: -860.618 Base-Backbone interact. energy: -2.289 local terms energy: -867.568962 where: bonds (distance) C4'-P energy: -168.630 bonds (distance) P-C4' energy: -148.653 flat angles C4'-P-C4' energy: -182.356 flat angles P-C4'-P energy: -131.278 tors. eta vs tors. theta energy: -236.652 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: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -2769.802832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.802832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.218682 (E_RNA) where: Base-Base interactions energy: -1926.066 where: short stacking energy: -809.636 Base-Backbone interact. energy: 0.491 local terms energy: -844.643391 where: bonds (distance) C4'-P energy: -149.148 bonds (distance) P-C4' energy: -164.016 flat angles C4'-P-C4' energy: -189.260 flat angles P-C4'-P energy: -115.224 tors. eta vs tors. theta energy: -226.994 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: 5, replica: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -2579.963448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.963448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.158148 (E_RNA) where: Base-Base interactions energy: -1784.502 where: short stacking energy: -773.043 Base-Backbone interact. energy: -2.037 local terms energy: -793.618936 where: bonds (distance) C4'-P energy: -133.287 bonds (distance) P-C4' energy: -145.454 flat angles C4'-P-C4' energy: -170.322 flat angles P-C4'-P energy: -121.869 tors. eta vs tors. theta energy: -222.687 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: 6, replica: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -2415.022794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.022794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.553847 (E_RNA) where: Base-Base interactions energy: -1651.258 where: short stacking energy: -739.082 Base-Backbone interact. energy: 1.023 local terms energy: -765.318315 where: bonds (distance) C4'-P energy: -149.452 bonds (distance) P-C4' energy: -149.864 flat angles C4'-P-C4' energy: -157.634 flat angles P-C4'-P energy: -105.824 tors. eta vs tors. theta energy: -202.544 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: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -2075.959804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.959804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.712958 (E_RNA) where: Base-Base interactions energy: -1406.898 where: short stacking energy: -595.707 Base-Backbone interact. energy: 3.476 local terms energy: -673.290629 where: bonds (distance) C4'-P energy: -153.162 bonds (distance) P-C4' energy: -146.916 flat angles C4'-P-C4' energy: -149.333 flat angles P-C4'-P energy: -98.160 tors. eta vs tors. theta energy: -125.720 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: 475 Temperature: 1.250000 Total energy: -2011.041739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.041739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.244526 (E_RNA) where: Base-Base interactions energy: -1345.416 where: short stacking energy: -562.595 Base-Backbone interact. energy: 0.906 local terms energy: -667.734816 where: bonds (distance) C4'-P energy: -127.892 bonds (distance) P-C4' energy: -139.226 flat angles C4'-P-C4' energy: -150.680 flat angles P-C4'-P energy: -109.868 tors. eta vs tors. theta energy: -140.070 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: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1554.477844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.477844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.861217 (E_RNA) where: Base-Base interactions energy: -965.883 where: short stacking energy: -459.268 Base-Backbone interact. energy: -1.620 local terms energy: -589.358228 where: bonds (distance) C4'-P energy: -143.170 bonds (distance) P-C4' energy: -135.956 flat angles C4'-P-C4' energy: -130.393 flat angles P-C4'-P energy: -85.621 tors. eta vs tors. theta energy: -94.218 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -1273.993041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.993041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.445610 (E_RNA) where: Base-Base interactions energy: -729.020 where: short stacking energy: -369.789 Base-Backbone interact. energy: -0.623 local terms energy: -544.802638 where: bonds (distance) C4'-P energy: -136.021 bonds (distance) P-C4' energy: -152.470 flat angles C4'-P-C4' energy: -114.239 flat angles P-C4'-P energy: -62.495 tors. eta vs tors. theta energy: -79.577 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: 1, replica: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -3099.939649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3099.939649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3100.546108 (E_RNA) where: Base-Base interactions energy: -2162.403 where: short stacking energy: -910.933 Base-Backbone interact. energy: -1.912 local terms energy: -936.231057 where: bonds (distance) C4'-P energy: -167.466 bonds (distance) P-C4' energy: -168.341 flat angles C4'-P-C4' energy: -187.056 flat angles P-C4'-P energy: -140.258 tors. eta vs tors. theta energy: -273.111 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: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -3026.078292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3026.078292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3026.159322 (E_RNA) where: Base-Base interactions energy: -2121.565 where: short stacking energy: -910.403 Base-Backbone interact. energy: -2.834 local terms energy: -901.760440 where: bonds (distance) C4'-P energy: -162.903 bonds (distance) P-C4' energy: -165.401 flat angles C4'-P-C4' energy: -189.886 flat angles P-C4'-P energy: -137.126 tors. eta vs tors. theta energy: -246.444 Dist. restrs. and SS energy: 0.081 (S_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: 476 Temperature: 1.000000 Total energy: -2842.245351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2842.245351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2842.436614 (E_RNA) where: Base-Base interactions energy: -1983.031 where: short stacking energy: -827.201 Base-Backbone interact. energy: 1.177 local terms energy: -860.583216 where: bonds (distance) C4'-P energy: -158.930 bonds (distance) P-C4' energy: -153.690 flat angles C4'-P-C4' energy: -196.692 flat angles P-C4'-P energy: -130.846 tors. eta vs tors. theta energy: -220.425 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: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -2747.428507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.428507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.640092 (E_RNA) where: Base-Base interactions energy: -1892.391 where: short stacking energy: -834.633 Base-Backbone interact. energy: 0.534 local terms energy: -855.782558 where: bonds (distance) C4'-P energy: -166.490 bonds (distance) P-C4' energy: -147.767 flat angles C4'-P-C4' energy: -182.121 flat angles P-C4'-P energy: -119.976 tors. eta vs tors. theta energy: -239.429 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: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -2622.035730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.035730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.538507 (E_RNA) where: Base-Base interactions energy: -1833.424 where: short stacking energy: -799.072 Base-Backbone interact. energy: 0.276 local terms energy: -789.390141 where: bonds (distance) C4'-P energy: -143.465 bonds (distance) P-C4' energy: -148.079 flat angles C4'-P-C4' energy: -161.163 flat angles P-C4'-P energy: -106.587 tors. eta vs tors. theta energy: -230.096 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: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -2417.032566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.032566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.501653 (E_RNA) where: Base-Base interactions energy: -1625.788 where: short stacking energy: -721.325 Base-Backbone interact. energy: -2.079 local terms energy: -789.634337 where: bonds (distance) C4'-P energy: -150.048 bonds (distance) P-C4' energy: -154.863 flat angles C4'-P-C4' energy: -166.125 flat angles P-C4'-P energy: -105.620 tors. eta vs tors. theta energy: -212.979 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: 7, replica: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -2152.886841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.886841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.635053 (E_RNA) where: Base-Base interactions energy: -1470.658 where: short stacking energy: -659.105 Base-Backbone interact. energy: 1.651 local terms energy: -684.628321 where: bonds (distance) C4'-P energy: -140.279 bonds (distance) P-C4' energy: -131.881 flat angles C4'-P-C4' energy: -164.723 flat angles P-C4'-P energy: -89.870 tors. eta vs tors. theta energy: -157.876 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: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -2075.244742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.244742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.196944 (E_RNA) where: Base-Base interactions energy: -1426.698 where: short stacking energy: -604.167 Base-Backbone interact. energy: -0.808 local terms energy: -648.690611 where: bonds (distance) C4'-P energy: -127.815 bonds (distance) P-C4' energy: -129.582 flat angles C4'-P-C4' energy: -145.639 flat angles P-C4'-P energy: -99.182 tors. eta vs tors. theta energy: -146.472 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: 9, replica: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -1611.512356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.512356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.479698 (E_RNA) where: Base-Base interactions energy: -1037.425 where: short stacking energy: -504.339 Base-Backbone interact. energy: 9.072 local terms energy: -584.127208 where: bonds (distance) C4'-P energy: -125.959 bonds (distance) P-C4' energy: -142.176 flat angles C4'-P-C4' energy: -140.619 flat angles P-C4'-P energy: -80.816 tors. eta vs tors. theta energy: -94.558 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: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -1213.202531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.202531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.085751 (E_RNA) where: Base-Base interactions energy: -709.443 where: short stacking energy: -358.966 Base-Backbone interact. energy: 3.643 local terms energy: -508.285051 where: bonds (distance) C4'-P energy: -138.354 bonds (distance) P-C4' energy: -146.297 flat angles C4'-P-C4' energy: -118.943 flat angles P-C4'-P energy: -71.710 tors. eta vs tors. theta energy: -32.980 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: 1, replica: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -3135.982073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3135.982073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3136.210666 (E_RNA) where: Base-Base interactions energy: -2177.457 where: short stacking energy: -940.521 Base-Backbone interact. energy: -3.697 local terms energy: -955.056866 where: bonds (distance) C4'-P energy: -163.454 bonds (distance) P-C4' energy: -171.355 flat angles C4'-P-C4' energy: -193.556 flat angles P-C4'-P energy: -141.326 tors. eta vs tors. theta energy: -285.366 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: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -2995.346614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2995.346614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2996.188646 (E_RNA) where: Base-Base interactions energy: -2086.392 where: short stacking energy: -914.933 Base-Backbone interact. energy: -3.062 local terms energy: -906.734832 where: bonds (distance) C4'-P energy: -166.735 bonds (distance) P-C4' energy: -168.333 flat angles C4'-P-C4' energy: -181.688 flat angles P-C4'-P energy: -135.162 tors. eta vs tors. theta energy: -254.817 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: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -2856.263855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2856.263855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2856.553272 (E_RNA) where: Base-Base interactions energy: -1992.348 where: short stacking energy: -819.345 Base-Backbone interact. energy: -2.519 local terms energy: -861.686003 where: bonds (distance) C4'-P energy: -160.622 bonds (distance) P-C4' energy: -172.111 flat angles C4'-P-C4' energy: -185.848 flat angles P-C4'-P energy: -119.548 tors. eta vs tors. theta energy: -223.558 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: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -2775.097132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.097132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.549796 (E_RNA) where: Base-Base interactions energy: -1931.497 where: short stacking energy: -829.959 Base-Backbone interact. energy: -1.018 local terms energy: -843.034561 where: bonds (distance) C4'-P energy: -140.414 bonds (distance) P-C4' energy: -162.872 flat angles C4'-P-C4' energy: -189.094 flat angles P-C4'-P energy: -116.219 tors. eta vs tors. theta energy: -234.436 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: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -2623.849601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.849601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.150471 (E_RNA) where: Base-Base interactions energy: -1819.689 where: short stacking energy: -806.024 Base-Backbone interact. energy: 0.051 local terms energy: -804.511980 where: bonds (distance) C4'-P energy: -145.993 bonds (distance) P-C4' energy: -161.587 flat angles C4'-P-C4' energy: -164.092 flat angles P-C4'-P energy: -110.493 tors. eta vs tors. theta energy: -222.348 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: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -2424.513423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.513423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.869057 (E_RNA) where: Base-Base interactions energy: -1633.852 where: short stacking energy: -758.771 Base-Backbone interact. energy: 0.031 local terms energy: -792.048181 where: bonds (distance) C4'-P energy: -152.816 bonds (distance) P-C4' energy: -133.471 flat angles C4'-P-C4' energy: -163.361 flat angles P-C4'-P energy: -122.147 tors. eta vs tors. theta energy: -220.252 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: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -2092.136163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.136163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.357022 (E_RNA) where: Base-Base interactions energy: -1417.126 where: short stacking energy: -638.967 Base-Backbone interact. energy: -4.781 local terms energy: -671.450682 where: bonds (distance) C4'-P energy: -127.754 bonds (distance) P-C4' energy: -143.251 flat angles C4'-P-C4' energy: -155.791 flat angles P-C4'-P energy: -94.289 tors. eta vs tors. theta energy: -150.365 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: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -2038.366457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.366457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.069457 (E_RNA) where: Base-Base interactions energy: -1385.625 where: short stacking energy: -595.354 Base-Backbone interact. energy: -1.476 local terms energy: -656.969119 where: bonds (distance) C4'-P energy: -129.050 bonds (distance) P-C4' energy: -135.941 flat angles C4'-P-C4' energy: -152.658 flat angles P-C4'-P energy: -99.610 tors. eta vs tors. theta energy: -139.709 Dist. restrs. and SS energy: 5.703 (S_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: 477 Temperature: 1.300000 Total energy: -1634.557610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.557610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.422526 (E_RNA) where: Base-Base interactions energy: -1062.117 where: short stacking energy: -502.633 Base-Backbone interact. energy: -0.824 local terms energy: -572.481943 where: bonds (distance) C4'-P energy: -107.711 bonds (distance) P-C4' energy: -127.729 flat angles C4'-P-C4' energy: -145.006 flat angles P-C4'-P energy: -76.459 tors. eta vs tors. theta energy: -115.577 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: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -1197.905708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.905708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.690838 (E_RNA) where: Base-Base interactions energy: -732.821 where: short stacking energy: -376.083 Base-Backbone interact. energy: -1.782 local terms energy: -464.087296 where: bonds (distance) C4'-P energy: -127.706 bonds (distance) P-C4' energy: -111.041 flat angles C4'-P-C4' energy: -112.615 flat angles P-C4'-P energy: -69.316 tors. eta vs tors. theta energy: -43.409 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: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -3056.286570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3056.286570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3056.933304 (E_RNA) where: Base-Base interactions energy: -2139.099 where: short stacking energy: -949.618 Base-Backbone interact. energy: -0.710 local terms energy: -917.124918 where: bonds (distance) C4'-P energy: -157.799 bonds (distance) P-C4' energy: -175.727 flat angles C4'-P-C4' energy: -193.366 flat angles P-C4'-P energy: -133.528 tors. eta vs tors. theta energy: -256.705 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: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -3071.151201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3071.151201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3071.554959 (E_RNA) where: Base-Base interactions energy: -2137.068 where: short stacking energy: -918.413 Base-Backbone interact. energy: -3.435 local terms energy: -931.052282 where: bonds (distance) C4'-P energy: -163.467 bonds (distance) P-C4' energy: -166.584 flat angles C4'-P-C4' energy: -198.561 flat angles P-C4'-P energy: -130.205 tors. eta vs tors. theta energy: -272.236 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: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -2861.699575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2861.699575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2862.149399 (E_RNA) where: Base-Base interactions energy: -1987.661 where: short stacking energy: -828.003 Base-Backbone interact. energy: -4.213 local terms energy: -870.275029 where: bonds (distance) C4'-P energy: -158.454 bonds (distance) P-C4' energy: -178.585 flat angles C4'-P-C4' energy: -186.952 flat angles P-C4'-P energy: -119.424 tors. eta vs tors. theta energy: -226.860 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: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -2766.884727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.884727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.968362 (E_RNA) where: Base-Base interactions energy: -1944.854 where: short stacking energy: -836.255 Base-Backbone interact. energy: 0.550 local terms energy: -823.664152 where: bonds (distance) C4'-P energy: -157.968 bonds (distance) P-C4' energy: -139.204 flat angles C4'-P-C4' energy: -175.911 flat angles P-C4'-P energy: -111.430 tors. eta vs tors. theta energy: -239.152 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: 5, replica: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -2618.860075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.860075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.225441 (E_RNA) where: Base-Base interactions energy: -1835.227 where: short stacking energy: -766.985 Base-Backbone interact. energy: -5.597 local terms energy: -778.402189 where: bonds (distance) C4'-P energy: -143.090 bonds (distance) P-C4' energy: -155.619 flat angles C4'-P-C4' energy: -169.668 flat angles P-C4'-P energy: -99.052 tors. eta vs tors. theta energy: -210.974 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: 6, replica: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -2414.472877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.472877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.935270 (E_RNA) where: Base-Base interactions energy: -1607.773 where: short stacking energy: -698.507 Base-Backbone interact. energy: -1.281 local terms energy: -805.881947 where: bonds (distance) C4'-P energy: -149.477 bonds (distance) P-C4' energy: -159.255 flat angles C4'-P-C4' energy: -175.423 flat angles P-C4'-P energy: -122.159 tors. eta vs tors. theta energy: -199.568 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: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -2082.081182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.081182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.570803 (E_RNA) where: Base-Base interactions energy: -1426.685 where: short stacking energy: -642.441 Base-Backbone interact. energy: 0.957 local terms energy: -656.842506 where: bonds (distance) C4'-P energy: -122.452 bonds (distance) P-C4' energy: -126.035 flat angles C4'-P-C4' energy: -141.176 flat angles P-C4'-P energy: -107.600 tors. eta vs tors. theta energy: -159.579 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: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -2083.703457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.703457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.290451 (E_RNA) where: Base-Base interactions energy: -1438.113 where: short stacking energy: -620.142 Base-Backbone interact. energy: 0.161 local terms energy: -647.337837 where: bonds (distance) C4'-P energy: -125.501 bonds (distance) P-C4' energy: -136.130 flat angles C4'-P-C4' energy: -150.388 flat angles P-C4'-P energy: -98.900 tors. eta vs tors. theta energy: -136.419 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: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -1633.356132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.356132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.415256 (E_RNA) where: Base-Base interactions energy: -1027.992 where: short stacking energy: -475.203 Base-Backbone interact. energy: 1.522 local terms energy: -607.945344 where: bonds (distance) C4'-P energy: -112.246 bonds (distance) P-C4' energy: -142.731 flat angles C4'-P-C4' energy: -147.357 flat angles P-C4'-P energy: -112.911 tors. eta vs tors. theta energy: -92.700 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: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -1210.378517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.378517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.983959 (E_RNA) where: Base-Base interactions energy: -713.645 where: short stacking energy: -351.209 Base-Backbone interact. energy: -0.264 local terms energy: -497.074568 where: bonds (distance) C4'-P energy: -109.070 bonds (distance) P-C4' energy: -153.253 flat angles C4'-P-C4' energy: -138.100 flat angles P-C4'-P energy: -52.562 tors. eta vs tors. theta energy: -44.089 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: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -3068.172849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3068.172849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3068.446447 (E_RNA) where: Base-Base interactions energy: -2147.029 where: short stacking energy: -918.950 Base-Backbone interact. energy: -4.285 local terms energy: -917.132329 where: bonds (distance) C4'-P energy: -169.867 bonds (distance) P-C4' energy: -159.045 flat angles C4'-P-C4' energy: -199.354 flat angles P-C4'-P energy: -140.738 tors. eta vs tors. theta energy: -248.129 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: 2, replica: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -3058.875110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3058.875110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3059.341764 (E_RNA) where: Base-Base interactions energy: -2133.342 where: short stacking energy: -940.029 Base-Backbone interact. energy: -6.103 local terms energy: -919.896110 where: bonds (distance) C4'-P energy: -153.747 bonds (distance) P-C4' energy: -157.042 flat angles C4'-P-C4' energy: -197.744 flat angles P-C4'-P energy: -138.032 tors. eta vs tors. theta energy: -273.331 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: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -2857.068913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2857.068913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2857.853304 (E_RNA) where: Base-Base interactions energy: -2052.843 where: short stacking energy: -867.289 Base-Backbone interact. energy: -0.219 local terms energy: -804.791203 where: bonds (distance) C4'-P energy: -160.997 bonds (distance) P-C4' energy: -143.234 flat angles C4'-P-C4' energy: -170.987 flat angles P-C4'-P energy: -109.572 tors. eta vs tors. theta energy: -220.000 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: 4, replica: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -2764.487504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.487504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.140404 (E_RNA) where: Base-Base interactions energy: -1906.753 where: short stacking energy: -805.884 Base-Backbone interact. energy: 4.232 local terms energy: -862.619325 where: bonds (distance) C4'-P energy: -163.572 bonds (distance) P-C4' energy: -169.729 flat angles C4'-P-C4' energy: -170.300 flat angles P-C4'-P energy: -128.924 tors. eta vs tors. theta energy: -230.094 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: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -2547.163465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.163465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.873851 (E_RNA) where: Base-Base interactions energy: -1790.808 where: short stacking energy: -769.791 Base-Backbone interact. energy: -0.223 local terms energy: -756.842525 where: bonds (distance) C4'-P energy: -141.365 bonds (distance) P-C4' energy: -137.378 flat angles C4'-P-C4' energy: -171.073 flat angles P-C4'-P energy: -98.854 tors. eta vs tors. theta energy: -208.172 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: 479 Temperature: 1.150000 Total energy: -2430.556150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.556150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.067749 (E_RNA) where: Base-Base interactions energy: -1662.477 where: short stacking energy: -732.252 Base-Backbone interact. energy: -2.182 local terms energy: -766.409615 where: bonds (distance) C4'-P energy: -145.175 bonds (distance) P-C4' energy: -133.836 flat angles C4'-P-C4' energy: -162.516 flat angles P-C4'-P energy: -118.916 tors. eta vs tors. theta energy: -205.967 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: 7, replica: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -2042.126440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.126440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.852056 (E_RNA) where: Base-Base interactions energy: -1375.489 where: short stacking energy: -623.911 Base-Backbone interact. energy: -2.186 local terms energy: -665.176739 where: bonds (distance) C4'-P energy: -149.110 bonds (distance) P-C4' energy: -121.310 flat angles C4'-P-C4' energy: -141.686 flat angles P-C4'-P energy: -104.665 tors. eta vs tors. theta energy: -148.405 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: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -2060.144026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.144026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.998123 (E_RNA) where: Base-Base interactions energy: -1470.548 where: short stacking energy: -604.839 Base-Backbone interact. energy: 1.308 local terms energy: -591.758526 where: bonds (distance) C4'-P energy: -138.411 bonds (distance) P-C4' energy: -118.563 flat angles C4'-P-C4' energy: -132.644 flat angles P-C4'-P energy: -72.770 tors. eta vs tors. theta energy: -129.370 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: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -1636.480170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.480170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.583621 (E_RNA) where: Base-Base interactions energy: -1067.152 where: short stacking energy: -514.858 Base-Backbone interact. energy: 2.313 local terms energy: -573.744911 where: bonds (distance) C4'-P energy: -134.456 bonds (distance) P-C4' energy: -118.699 flat angles C4'-P-C4' energy: -131.480 flat angles P-C4'-P energy: -87.734 tors. eta vs tors. theta energy: -101.375 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -1222.800161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.800161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.353627 (E_RNA) where: Base-Base interactions energy: -697.959 where: short stacking energy: -347.945 Base-Backbone interact. energy: -1.292 local terms energy: -524.102421 where: bonds (distance) C4'-P energy: -140.321 bonds (distance) P-C4' energy: -133.976 flat angles C4'-P-C4' energy: -129.703 flat angles P-C4'-P energy: -81.037 tors. eta vs tors. theta energy: -39.065 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: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -3059.296160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3059.296160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3059.733763 (E_RNA) where: Base-Base interactions energy: -2126.311 where: short stacking energy: -913.609 Base-Backbone interact. energy: -2.625 local terms energy: -930.797405 where: bonds (distance) C4'-P energy: -159.808 bonds (distance) P-C4' energy: -174.718 flat angles C4'-P-C4' energy: -201.663 flat angles P-C4'-P energy: -138.245 tors. eta vs tors. theta energy: -256.365 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: 2, replica: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -3033.328111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3033.328111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3033.921535 (E_RNA) where: Base-Base interactions energy: -2091.547 where: short stacking energy: -906.671 Base-Backbone interact. energy: -5.417 local terms energy: -936.957108 where: bonds (distance) C4'-P energy: -173.111 bonds (distance) P-C4' energy: -176.273 flat angles C4'-P-C4' energy: -190.082 flat angles P-C4'-P energy: -135.590 tors. eta vs tors. theta energy: -261.900 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: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -2848.022772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2848.022772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2848.676345 (E_RNA) where: Base-Base interactions energy: -2010.751 where: short stacking energy: -840.824 Base-Backbone interact. energy: -0.164 local terms energy: -837.760596 where: bonds (distance) C4'-P energy: -167.777 bonds (distance) P-C4' energy: -147.559 flat angles C4'-P-C4' energy: -188.634 flat angles P-C4'-P energy: -107.452 tors. eta vs tors. theta energy: -226.339 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: 480 Temperature: 1.050000 Total energy: -2763.413619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.413619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.774490 (E_RNA) where: Base-Base interactions energy: -1934.288 where: short stacking energy: -834.053 Base-Backbone interact. energy: -2.028 local terms energy: -827.458862 where: bonds (distance) C4'-P energy: -161.102 bonds (distance) P-C4' energy: -142.668 flat angles C4'-P-C4' energy: -179.080 flat angles P-C4'-P energy: -108.003 tors. eta vs tors. theta energy: -236.606 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: 5, replica: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -2571.147262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.147262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.901018 (E_RNA) where: Base-Base interactions energy: -1770.585 where: short stacking energy: -743.442 Base-Backbone interact. energy: -2.256 local terms energy: -799.059439 where: bonds (distance) C4'-P energy: -151.356 bonds (distance) P-C4' energy: -158.187 flat angles C4'-P-C4' energy: -178.001 flat angles P-C4'-P energy: -113.392 tors. eta vs tors. theta energy: -198.124 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: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -2457.212482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.212482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.052021 (E_RNA) where: Base-Base interactions energy: -1701.287 where: short stacking energy: -746.007 Base-Backbone interact. energy: -1.305 local terms energy: -755.459099 where: bonds (distance) C4'-P energy: -134.785 bonds (distance) P-C4' energy: -132.072 flat angles C4'-P-C4' energy: -159.248 flat angles P-C4'-P energy: -119.948 tors. eta vs tors. theta energy: -209.406 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: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -2221.044478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.044478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.391196 (E_RNA) where: Base-Base interactions energy: -1548.336 where: short stacking energy: -674.768 Base-Backbone interact. energy: 1.019 local terms energy: -675.074609 where: bonds (distance) C4'-P energy: -124.092 bonds (distance) P-C4' energy: -124.931 flat angles C4'-P-C4' energy: -144.969 flat angles P-C4'-P energy: -108.761 tors. eta vs tors. theta energy: -172.322 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -1957.058229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.058229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.060451 (E_RNA) where: Base-Base interactions energy: -1328.960 where: short stacking energy: -561.014 Base-Backbone interact. energy: -0.067 local terms energy: -629.033550 where: bonds (distance) C4'-P energy: -142.231 bonds (distance) P-C4' energy: -139.752 flat angles C4'-P-C4' energy: -150.645 flat angles P-C4'-P energy: -71.333 tors. eta vs tors. theta energy: -125.073 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: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -1634.509963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.509963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.273021 (E_RNA) where: Base-Base interactions energy: -1071.323 where: short stacking energy: -504.897 Base-Backbone interact. energy: -1.954 local terms energy: -561.996767 where: bonds (distance) C4'-P energy: -139.611 bonds (distance) P-C4' energy: -121.200 flat angles C4'-P-C4' energy: -143.129 flat angles P-C4'-P energy: -71.739 tors. eta vs tors. theta energy: -86.319 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: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -1278.657555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.657555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.404208 (E_RNA) where: Base-Base interactions energy: -774.359 where: short stacking energy: -410.844 Base-Backbone interact. energy: 5.426 local terms energy: -510.472004 where: bonds (distance) C4'-P energy: -142.415 bonds (distance) P-C4' energy: -96.231 flat angles C4'-P-C4' energy: -125.006 flat angles P-C4'-P energy: -73.057 tors. eta vs tors. theta energy: -73.763 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: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -3084.380286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3084.380286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3084.750476 (E_RNA) where: Base-Base interactions energy: -2145.177 where: short stacking energy: -930.836 Base-Backbone interact. energy: -3.790 local terms energy: -935.783239 where: bonds (distance) C4'-P energy: -160.536 bonds (distance) P-C4' energy: -178.922 flat angles C4'-P-C4' energy: -198.533 flat angles P-C4'-P energy: -137.456 tors. eta vs tors. theta energy: -260.336 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: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -3027.801840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3027.801840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3028.072304 (E_RNA) where: Base-Base interactions energy: -2122.919 where: short stacking energy: -900.548 Base-Backbone interact. energy: -1.339 local terms energy: -903.813819 where: bonds (distance) C4'-P energy: -145.239 bonds (distance) P-C4' energy: -156.376 flat angles C4'-P-C4' energy: -195.504 flat angles P-C4'-P energy: -132.712 tors. eta vs tors. theta energy: -273.983 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: 3, replica: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -2873.796347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2873.796347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2874.206072 (E_RNA) where: Base-Base interactions energy: -2019.869 where: short stacking energy: -847.005 Base-Backbone interact. energy: -1.189 local terms energy: -853.147801 where: bonds (distance) C4'-P energy: -138.413 bonds (distance) P-C4' energy: -163.081 flat angles C4'-P-C4' energy: -193.036 flat angles P-C4'-P energy: -117.451 tors. eta vs tors. theta energy: -241.168 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: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -2761.334556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.334556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.592800 (E_RNA) where: Base-Base interactions energy: -1922.705 where: short stacking energy: -815.556 Base-Backbone interact. energy: -1.132 local terms energy: -837.756060 where: bonds (distance) C4'-P energy: -133.074 bonds (distance) P-C4' energy: -159.013 flat angles C4'-P-C4' energy: -179.137 flat angles P-C4'-P energy: -127.916 tors. eta vs tors. theta energy: -238.617 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: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -2571.936723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.936723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.425846 (E_RNA) where: Base-Base interactions energy: -1779.007 where: short stacking energy: -776.894 Base-Backbone interact. energy: 4.991 local terms energy: -798.409864 where: bonds (distance) C4'-P energy: -140.858 bonds (distance) P-C4' energy: -151.058 flat angles C4'-P-C4' energy: -183.023 flat angles P-C4'-P energy: -109.407 tors. eta vs tors. theta energy: -214.063 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: 10 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -2475.590746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.590746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.713570 (E_RNA) where: Base-Base interactions energy: -1739.442 where: short stacking energy: -770.873 Base-Backbone interact. energy: -3.985 local terms energy: -733.286380 where: bonds (distance) C4'-P energy: -155.003 bonds (distance) P-C4' energy: -127.557 flat angles C4'-P-C4' energy: -140.513 flat angles P-C4'-P energy: -95.201 tors. eta vs tors. theta energy: -215.012 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: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -2170.370698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.370698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.453504 (E_RNA) where: Base-Base interactions energy: -1503.464 where: short stacking energy: -645.877 Base-Backbone interact. energy: -1.811 local terms energy: -666.178245 where: bonds (distance) C4'-P energy: -114.648 bonds (distance) P-C4' energy: -152.739 flat angles C4'-P-C4' energy: -154.524 flat angles P-C4'-P energy: -92.066 tors. eta vs tors. theta energy: -152.201 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: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -2009.322052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.322052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.278546 (E_RNA) where: Base-Base interactions energy: -1375.111 where: short stacking energy: -592.598 Base-Backbone interact. energy: 4.914 local terms energy: -640.081339 where: bonds (distance) C4'-P energy: -146.486 bonds (distance) P-C4' energy: -132.732 flat angles C4'-P-C4' energy: -149.605 flat angles P-C4'-P energy: -75.622 tors. eta vs tors. theta energy: -135.636 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: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -1581.124859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.124859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.917021 (E_RNA) where: Base-Base interactions energy: -1027.608 where: short stacking energy: -464.347 Base-Backbone interact. energy: 4.493 local terms energy: -558.802055 where: bonds (distance) C4'-P energy: -117.264 bonds (distance) P-C4' energy: -135.229 flat angles C4'-P-C4' energy: -132.195 flat angles P-C4'-P energy: -87.754 tors. eta vs tors. theta energy: -86.361 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: 10, replica: 5 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -1229.115486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.115486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.457827 (E_RNA) where: Base-Base interactions energy: -743.093 where: short stacking energy: -389.438 Base-Backbone interact. energy: 4.993 local terms energy: -491.358360 where: bonds (distance) C4'-P energy: -121.203 bonds (distance) P-C4' energy: -123.383 flat angles C4'-P-C4' energy: -117.565 flat angles P-C4'-P energy: -75.056 tors. eta vs tors. theta energy: -54.152 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: 1, replica: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -3116.026745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3116.026745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3116.438974 (E_RNA) where: Base-Base interactions energy: -2195.882 where: short stacking energy: -956.821 Base-Backbone interact. energy: -1.165 local terms energy: -919.392238 where: bonds (distance) C4'-P energy: -161.818 bonds (distance) P-C4' energy: -164.240 flat angles C4'-P-C4' energy: -192.705 flat angles P-C4'-P energy: -131.285 tors. eta vs tors. theta energy: -269.344 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: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -2984.887816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2984.887816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2985.298454 (E_RNA) where: Base-Base interactions energy: -2112.928 where: short stacking energy: -873.098 Base-Backbone interact. energy: -4.229 local terms energy: -868.141508 where: bonds (distance) C4'-P energy: -141.268 bonds (distance) P-C4' energy: -168.299 flat angles C4'-P-C4' energy: -184.930 flat angles P-C4'-P energy: -129.321 tors. eta vs tors. theta energy: -244.324 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: 482 Temperature: 1.000000 Total energy: -2889.448406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2889.448406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.917587 (E_RNA) where: Base-Base interactions energy: -2042.599 where: short stacking energy: -862.005 Base-Backbone interact. energy: -1.027 local terms energy: -846.291853 where: bonds (distance) C4'-P energy: -151.535 bonds (distance) P-C4' energy: -162.708 flat angles C4'-P-C4' energy: -187.865 flat angles P-C4'-P energy: -114.535 tors. eta vs tors. theta energy: -229.649 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: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -2732.968710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.968710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.650842 (E_RNA) where: Base-Base interactions energy: -1903.686 where: short stacking energy: -787.772 Base-Backbone interact. energy: 0.499 local terms energy: -830.463881 where: bonds (distance) C4'-P energy: -140.108 bonds (distance) P-C4' energy: -161.967 flat angles C4'-P-C4' energy: -182.482 flat angles P-C4'-P energy: -116.385 tors. eta vs tors. theta energy: -229.521 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: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -2576.535959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.535959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.821865 (E_RNA) where: Base-Base interactions energy: -1774.559 where: short stacking energy: -771.919 Base-Backbone interact. energy: 0.706 local terms energy: -802.968026 where: bonds (distance) C4'-P energy: -138.173 bonds (distance) P-C4' energy: -162.553 flat angles C4'-P-C4' energy: -175.202 flat angles P-C4'-P energy: -105.277 tors. eta vs tors. theta energy: -221.763 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: 6, replica: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -2461.562939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.562939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.589457 (E_RNA) where: Base-Base interactions energy: -1652.159 where: short stacking energy: -712.304 Base-Backbone interact. energy: 0.795 local terms energy: -811.224545 where: bonds (distance) C4'-P energy: -156.412 bonds (distance) P-C4' energy: -139.899 flat angles C4'-P-C4' energy: -164.303 flat angles P-C4'-P energy: -134.286 tors. eta vs tors. theta energy: -216.324 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: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -2250.340993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.340993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.882365 (E_RNA) where: Base-Base interactions energy: -1574.261 where: short stacking energy: -643.469 Base-Backbone interact. energy: -1.343 local terms energy: -676.278820 where: bonds (distance) C4'-P energy: -97.784 bonds (distance) P-C4' energy: -145.551 flat angles C4'-P-C4' energy: -158.789 flat angles P-C4'-P energy: -104.466 tors. eta vs tors. theta energy: -169.688 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: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -2001.151162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.151162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.552166 (E_RNA) where: Base-Base interactions energy: -1358.703 where: short stacking energy: -585.590 Base-Backbone interact. energy: -0.715 local terms energy: -644.133437 where: bonds (distance) C4'-P energy: -135.244 bonds (distance) P-C4' energy: -140.252 flat angles C4'-P-C4' energy: -140.997 flat angles P-C4'-P energy: -86.432 tors. eta vs tors. theta energy: -141.209 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -1526.849311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.849311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.504528 (E_RNA) where: Base-Base interactions energy: -986.980 where: short stacking energy: -430.440 Base-Backbone interact. energy: -0.501 local terms energy: -545.023464 where: bonds (distance) C4'-P energy: -112.433 bonds (distance) P-C4' energy: -133.210 flat angles C4'-P-C4' energy: -148.722 flat angles P-C4'-P energy: -90.019 tors. eta vs tors. theta energy: -60.640 Dist. restrs. and SS energy: 5.655 (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: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -1272.938364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.938364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.124599 (E_RNA) where: Base-Base interactions energy: -752.339 where: short stacking energy: -376.662 Base-Backbone interact. energy: -4.434 local terms energy: -517.351078 where: bonds (distance) C4'-P energy: -135.448 bonds (distance) P-C4' energy: -126.106 flat angles C4'-P-C4' energy: -131.083 flat angles P-C4'-P energy: -69.370 tors. eta vs tors. theta energy: -55.344 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: 1, replica: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -3082.375758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3082.375758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3082.497127 (E_RNA) where: Base-Base interactions energy: -2157.552 where: short stacking energy: -933.558 Base-Backbone interact. energy: -2.420 local terms energy: -922.525903 where: bonds (distance) C4'-P energy: -152.729 bonds (distance) P-C4' energy: -157.714 flat angles C4'-P-C4' energy: -205.268 flat angles P-C4'-P energy: -141.827 tors. eta vs tors. theta energy: -264.989 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: 2, replica: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -2975.928695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2975.928695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2976.072573 (E_RNA) where: Base-Base interactions energy: -2112.837 where: short stacking energy: -896.550 Base-Backbone interact. energy: -0.388 local terms energy: -862.847406 where: bonds (distance) C4'-P energy: -176.129 bonds (distance) P-C4' energy: -142.858 flat angles C4'-P-C4' energy: -175.551 flat angles P-C4'-P energy: -130.584 tors. eta vs tors. theta energy: -237.725 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: 3, replica: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -2827.639504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2827.639504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2828.499577 (E_RNA) where: Base-Base interactions energy: -1972.028 where: short stacking energy: -813.415 Base-Backbone interact. energy: -4.552 local terms energy: -851.919849 where: bonds (distance) C4'-P energy: -166.596 bonds (distance) P-C4' energy: -159.897 flat angles C4'-P-C4' energy: -186.416 flat angles P-C4'-P energy: -119.388 tors. eta vs tors. theta energy: -219.623 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: 4, replica: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -2724.960073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.960073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.446117 (E_RNA) where: Base-Base interactions energy: -1940.897 where: short stacking energy: -817.267 Base-Backbone interact. energy: -0.902 local terms energy: -783.647102 where: bonds (distance) C4'-P energy: -140.789 bonds (distance) P-C4' energy: -158.721 flat angles C4'-P-C4' energy: -167.725 flat angles P-C4'-P energy: -98.325 tors. eta vs tors. theta energy: -218.086 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: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -2543.702982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.702982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.739045 (E_RNA) where: Base-Base interactions energy: -1759.275 where: short stacking energy: -773.680 Base-Backbone interact. energy: 0.960 local terms energy: -786.424517 where: bonds (distance) C4'-P energy: -144.545 bonds (distance) P-C4' energy: -150.317 flat angles C4'-P-C4' energy: -173.145 flat angles P-C4'-P energy: -104.871 tors. eta vs tors. theta energy: -213.547 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: 6, replica: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -2447.879535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.879535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.746873 (E_RNA) where: Base-Base interactions energy: -1721.576 where: short stacking energy: -737.341 Base-Backbone interact. energy: 0.182 local terms energy: -727.352911 where: bonds (distance) C4'-P energy: -147.141 bonds (distance) P-C4' energy: -131.216 flat angles C4'-P-C4' energy: -145.210 flat angles P-C4'-P energy: -107.245 tors. eta vs tors. theta energy: -196.542 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: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -2272.306930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.306930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.084108 (E_RNA) where: Base-Base interactions energy: -1606.872 where: short stacking energy: -682.819 Base-Backbone interact. energy: -1.444 local terms energy: -664.768096 where: bonds (distance) C4'-P energy: -120.519 bonds (distance) P-C4' energy: -137.563 flat angles C4'-P-C4' energy: -142.872 flat angles P-C4'-P energy: -103.407 tors. eta vs tors. theta energy: -160.406 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: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -2070.012523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.012523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.733258 (E_RNA) where: Base-Base interactions energy: -1381.357 where: short stacking energy: -572.450 Base-Backbone interact. energy: -1.781 local terms energy: -687.595014 where: bonds (distance) C4'-P energy: -149.687 bonds (distance) P-C4' energy: -149.694 flat angles C4'-P-C4' energy: -152.645 flat angles P-C4'-P energy: -99.363 tors. eta vs tors. theta energy: -136.205 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: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -1488.426368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.426368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.906606 (E_RNA) where: Base-Base interactions energy: -967.371 where: short stacking energy: -456.500 Base-Backbone interact. energy: -1.074 local terms energy: -520.462041 where: bonds (distance) C4'-P energy: -119.869 bonds (distance) P-C4' energy: -126.935 flat angles C4'-P-C4' energy: -129.595 flat angles P-C4'-P energy: -71.427 tors. eta vs tors. theta energy: -72.635 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: 10, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -1193.805876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.805876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.705336 (E_RNA) where: Base-Base interactions energy: -670.336 where: short stacking energy: -338.362 Base-Backbone interact. energy: -0.431 local terms energy: -523.938630 where: bonds (distance) C4'-P energy: -140.690 bonds (distance) P-C4' energy: -145.525 flat angles C4'-P-C4' energy: -130.117 flat angles P-C4'-P energy: -69.803 tors. eta vs tors. theta energy: -37.804 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: 1, replica: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -3099.575882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3099.575882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3100.419882 (E_RNA) where: Base-Base interactions energy: -2155.091 where: short stacking energy: -939.360 Base-Backbone interact. energy: -3.883 local terms energy: -941.445975 where: bonds (distance) C4'-P energy: -172.040 bonds (distance) P-C4' energy: -169.896 flat angles C4'-P-C4' energy: -195.036 flat angles P-C4'-P energy: -129.806 tors. eta vs tors. theta energy: -274.668 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: 2, replica: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -2997.368195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2997.368195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2997.706266 (E_RNA) where: Base-Base interactions energy: -2108.294 where: short stacking energy: -886.419 Base-Backbone interact. energy: -0.183 local terms energy: -889.229231 where: bonds (distance) C4'-P energy: -154.413 bonds (distance) P-C4' energy: -180.388 flat angles C4'-P-C4' energy: -182.364 flat angles P-C4'-P energy: -123.570 tors. eta vs tors. theta energy: -248.495 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: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -2882.381995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2882.381995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2882.770863 (E_RNA) where: Base-Base interactions energy: -2036.407 where: short stacking energy: -847.363 Base-Backbone interact. energy: -3.417 local terms energy: -842.946799 where: bonds (distance) C4'-P energy: -146.923 bonds (distance) P-C4' energy: -156.994 flat angles C4'-P-C4' energy: -192.391 flat angles P-C4'-P energy: -117.658 tors. eta vs tors. theta energy: -228.981 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: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -2777.322529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.322529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.649648 (E_RNA) where: Base-Base interactions energy: -1959.684 where: short stacking energy: -836.473 Base-Backbone interact. energy: -1.991 local terms energy: -815.974215 where: bonds (distance) C4'-P energy: -134.075 bonds (distance) P-C4' energy: -152.919 flat angles C4'-P-C4' energy: -184.231 flat angles P-C4'-P energy: -107.977 tors. eta vs tors. theta energy: -236.772 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: 5, replica: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -2535.859083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.859083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.315581 (E_RNA) where: Base-Base interactions energy: -1767.914 where: short stacking energy: -772.706 Base-Backbone interact. energy: 3.491 local terms energy: -771.892642 where: bonds (distance) C4'-P energy: -147.267 bonds (distance) P-C4' energy: -146.614 flat angles C4'-P-C4' energy: -162.483 flat angles P-C4'-P energy: -112.289 tors. eta vs tors. theta energy: -203.241 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: 6, replica: 10 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -2506.765090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.765090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.606608 (E_RNA) where: Base-Base interactions energy: -1723.995 where: short stacking energy: -760.801 Base-Backbone interact. energy: 1.306 local terms energy: -784.917711 where: bonds (distance) C4'-P energy: -144.137 bonds (distance) P-C4' energy: -158.566 flat angles C4'-P-C4' energy: -168.618 flat angles P-C4'-P energy: -100.024 tors. eta vs tors. theta energy: -213.572 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: 7, replica: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -2295.047856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.047856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.403709 (E_RNA) where: Base-Base interactions energy: -1568.674 where: short stacking energy: -703.938 Base-Backbone interact. energy: -5.795 local terms energy: -720.935038 where: bonds (distance) C4'-P energy: -118.552 bonds (distance) P-C4' energy: -146.312 flat angles C4'-P-C4' energy: -164.108 flat angles P-C4'-P energy: -104.510 tors. eta vs tors. theta energy: -187.453 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: 8, replica: 3 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -2036.953771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.953771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.521574 (E_RNA) where: Base-Base interactions energy: -1364.401 where: short stacking energy: -602.458 Base-Backbone interact. energy: 5.383 local terms energy: -678.503272 where: bonds (distance) C4'-P energy: -142.412 bonds (distance) P-C4' energy: -144.343 flat angles C4'-P-C4' energy: -144.394 flat angles P-C4'-P energy: -94.454 tors. eta vs tors. theta energy: -152.900 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: 9, replica: 6 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -1569.021575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.021575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.959845 (E_RNA) where: Base-Base interactions energy: -999.334 where: short stacking energy: -474.594 Base-Backbone interact. energy: -2.377 local terms energy: -568.248615 where: bonds (distance) C4'-P energy: -138.426 bonds (distance) P-C4' energy: -134.731 flat angles C4'-P-C4' energy: -139.231 flat angles P-C4'-P energy: -86.394 tors. eta vs tors. theta energy: -69.467 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: 10, replica: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -1229.464851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.464851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.772324 (E_RNA) where: Base-Base interactions energy: -779.693 where: short stacking energy: -368.737 Base-Backbone interact. energy: 3.380 local terms energy: -453.459931 where: bonds (distance) C4'-P energy: -119.115 bonds (distance) P-C4' energy: -103.536 flat angles C4'-P-C4' energy: -134.918 flat angles P-C4'-P energy: -63.493 tors. eta vs tors. theta energy: -32.398 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: 1, replica: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -3092.557749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3092.557749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3093.076943 (E_RNA) where: Base-Base interactions energy: -2168.713 where: short stacking energy: -954.472 Base-Backbone interact. energy: -5.449 local terms energy: -918.915521 where: bonds (distance) C4'-P energy: -153.856 bonds (distance) P-C4' energy: -167.080 flat angles C4'-P-C4' energy: -192.252 flat angles P-C4'-P energy: -127.987 tors. eta vs tors. theta energy: -277.741 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: 2, replica: 8 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -2959.015423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2959.015423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2959.632523 (E_RNA) where: Base-Base interactions energy: -2055.973 where: short stacking energy: -873.285 Base-Backbone interact. energy: -0.376 local terms energy: -903.283161 where: bonds (distance) C4'-P energy: -154.634 bonds (distance) P-C4' energy: -174.373 flat angles C4'-P-C4' energy: -186.381 flat angles P-C4'-P energy: -144.025 tors. eta vs tors. theta energy: -243.870 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: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -2885.648101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2885.648101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2885.799376 (E_RNA) where: Base-Base interactions energy: -2032.752 where: short stacking energy: -851.458 Base-Backbone interact. energy: -4.247 local terms energy: -848.800830 where: bonds (distance) C4'-P energy: -157.780 bonds (distance) P-C4' energy: -151.363 flat angles C4'-P-C4' energy: -185.665 flat angles P-C4'-P energy: -127.969 tors. eta vs tors. theta energy: -226.024 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: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -2779.403342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.403342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.761586 (E_RNA) where: Base-Base interactions energy: -1963.815 where: short stacking energy: -829.401 Base-Backbone interact. energy: -2.808 local terms energy: -813.138654 where: bonds (distance) C4'-P energy: -139.619 bonds (distance) P-C4' energy: -164.426 flat angles C4'-P-C4' energy: -166.144 flat angles P-C4'-P energy: -100.176 tors. eta vs tors. theta energy: -242.774 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: 5, replica: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -2550.484455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.484455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.008364 (E_RNA) where: Base-Base interactions energy: -1770.419 where: short stacking energy: -765.135 Base-Backbone interact. energy: -2.297 local terms energy: -779.293044 where: bonds (distance) C4'-P energy: -144.126 bonds (distance) P-C4' energy: -140.951 flat angles C4'-P-C4' energy: -163.778 flat angles P-C4'-P energy: -120.173 tors. eta vs tors. theta energy: -210.265 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -2528.067882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.067882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.551191 (E_RNA) where: Base-Base interactions energy: -1776.410 where: short stacking energy: -746.225 Base-Backbone interact. energy: -1.860 local terms energy: -750.281164 where: bonds (distance) C4'-P energy: -137.488 bonds (distance) P-C4' energy: -133.880 flat angles C4'-P-C4' energy: -160.191 flat angles P-C4'-P energy: -106.302 tors. eta vs tors. theta energy: -212.420 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: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -2188.364321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.364321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.401409 (E_RNA) where: Base-Base interactions energy: -1479.111 where: short stacking energy: -632.986 Base-Backbone interact. energy: -2.101 local terms energy: -708.189478 where: bonds (distance) C4'-P energy: -140.239 bonds (distance) P-C4' energy: -140.584 flat angles C4'-P-C4' energy: -169.419 flat angles P-C4'-P energy: -105.150 tors. eta vs tors. theta energy: -152.798 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: 8, replica: 3 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -2059.485913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.485913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.396730 (E_RNA) where: Base-Base interactions energy: -1402.146 where: short stacking energy: -596.924 Base-Backbone interact. energy: -4.972 local terms energy: -653.278945 where: bonds (distance) C4'-P energy: -112.619 bonds (distance) P-C4' energy: -144.953 flat angles C4'-P-C4' energy: -157.096 flat angles P-C4'-P energy: -106.228 tors. eta vs tors. theta energy: -132.383 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: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -1576.467073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.467073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.835790 (E_RNA) where: Base-Base interactions energy: -1036.608 where: short stacking energy: -453.770 Base-Backbone interact. energy: 1.653 local terms energy: -542.880498 where: bonds (distance) C4'-P energy: -134.410 bonds (distance) P-C4' energy: -119.707 flat angles C4'-P-C4' energy: -136.851 flat angles P-C4'-P energy: -70.733 tors. eta vs tors. theta energy: -81.179 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: 10, replica: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -1254.867183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.867183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.631033 (E_RNA) where: Base-Base interactions energy: -793.459 where: short stacking energy: -367.144 Base-Backbone interact. energy: 1.019 local terms energy: -464.190831 where: bonds (distance) C4'-P energy: -143.201 bonds (distance) P-C4' energy: -101.897 flat angles C4'-P-C4' energy: -118.099 flat angles P-C4'-P energy: -74.215 tors. eta vs tors. theta energy: -26.778 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -3091.407269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3091.407269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3091.856300 (E_RNA) where: Base-Base interactions energy: -2162.643 where: short stacking energy: -919.776 Base-Backbone interact. energy: -2.523 local terms energy: -926.690264 where: bonds (distance) C4'-P energy: -176.717 bonds (distance) P-C4' energy: -157.617 flat angles C4'-P-C4' energy: -194.383 flat angles P-C4'-P energy: -126.842 tors. eta vs tors. theta energy: -271.131 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: 2, replica: 8 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -3008.050790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3008.050790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3008.854747 (E_RNA) where: Base-Base interactions energy: -2114.979 where: short stacking energy: -896.772 Base-Backbone interact. energy: -8.585 local terms energy: -885.290816 where: bonds (distance) C4'-P energy: -171.736 bonds (distance) P-C4' energy: -152.884 flat angles C4'-P-C4' energy: -185.297 flat angles P-C4'-P energy: -126.245 tors. eta vs tors. theta energy: -249.129 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: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -2869.546674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2869.546674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2869.921258 (E_RNA) where: Base-Base interactions energy: -2042.122 where: short stacking energy: -853.202 Base-Backbone interact. energy: -1.965 local terms energy: -825.833933 where: bonds (distance) C4'-P energy: -135.012 bonds (distance) P-C4' energy: -148.017 flat angles C4'-P-C4' energy: -188.963 flat angles P-C4'-P energy: -121.519 tors. eta vs tors. theta energy: -232.323 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: 4, replica: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -2752.786883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.786883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.827039 (E_RNA) where: Base-Base interactions energy: -1950.375 where: short stacking energy: -866.747 Base-Backbone interact. energy: -2.882 local terms energy: -800.569408 where: bonds (distance) C4'-P energy: -139.952 bonds (distance) P-C4' energy: -139.063 flat angles C4'-P-C4' energy: -181.380 flat angles P-C4'-P energy: -106.568 tors. eta vs tors. theta energy: -233.607 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: 5, replica: 1 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -2587.307190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.307190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.911665 (E_RNA) where: Base-Base interactions energy: -1792.513 where: short stacking energy: -802.831 Base-Backbone interact. energy: -2.384 local terms energy: -793.015049 where: bonds (distance) C4'-P energy: -146.655 bonds (distance) P-C4' energy: -143.247 flat angles C4'-P-C4' energy: -171.014 flat angles P-C4'-P energy: -111.449 tors. eta vs tors. theta energy: -220.650 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: 6, replica: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -2499.147495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.147495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.468479 (E_RNA) where: Base-Base interactions energy: -1757.602 where: short stacking energy: -771.258 Base-Backbone interact. energy: -0.922 local terms energy: -741.943855 where: bonds (distance) C4'-P energy: -135.869 bonds (distance) P-C4' energy: -149.027 flat angles C4'-P-C4' energy: -145.294 flat angles P-C4'-P energy: -98.716 tors. eta vs tors. theta energy: -213.038 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: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -2216.148319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.148319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.604943 (E_RNA) where: Base-Base interactions energy: -1535.383 where: short stacking energy: -662.415 Base-Backbone interact. energy: -2.146 local terms energy: -679.075948 where: bonds (distance) C4'-P energy: -147.923 bonds (distance) P-C4' energy: -124.010 flat angles C4'-P-C4' energy: -149.173 flat angles P-C4'-P energy: -83.420 tors. eta vs tors. theta energy: -174.550 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: 8, replica: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -2056.897897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.897897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.957310 (E_RNA) where: Base-Base interactions energy: -1430.809 where: short stacking energy: -631.124 Base-Backbone interact. energy: 4.728 local terms energy: -631.876075 where: bonds (distance) C4'-P energy: -108.652 bonds (distance) P-C4' energy: -138.255 flat angles C4'-P-C4' energy: -150.430 flat angles P-C4'-P energy: -73.236 tors. eta vs tors. theta energy: -161.303 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: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -1655.928136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.928136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.553528 (E_RNA) where: Base-Base interactions energy: -1047.972 where: short stacking energy: -475.985 Base-Backbone interact. energy: -1.702 local terms energy: -606.879480 where: bonds (distance) C4'-P energy: -114.608 bonds (distance) P-C4' energy: -140.710 flat angles C4'-P-C4' energy: -143.691 flat angles P-C4'-P energy: -110.543 tors. eta vs tors. theta energy: -97.327 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: 10, replica: 5 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -1265.138129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.138129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.908930 (E_RNA) where: Base-Base interactions energy: -745.308 where: short stacking energy: -356.894 Base-Backbone interact. energy: 4.408 local terms energy: -525.008575 where: bonds (distance) C4'-P energy: -115.436 bonds (distance) P-C4' energy: -133.572 flat angles C4'-P-C4' energy: -134.200 flat angles P-C4'-P energy: -97.824 tors. eta vs tors. theta energy: -43.976 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: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -3102.419500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3102.419500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3102.816357 (E_RNA) where: Base-Base interactions energy: -2171.395 where: short stacking energy: -922.241 Base-Backbone interact. energy: -7.711 local terms energy: -923.710404 where: bonds (distance) C4'-P energy: -168.312 bonds (distance) P-C4' energy: -164.401 flat angles C4'-P-C4' energy: -185.896 flat angles P-C4'-P energy: -132.277 tors. eta vs tors. theta energy: -272.825 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: 2, replica: 8 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -3039.330832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3039.330832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3039.907143 (E_RNA) where: Base-Base interactions energy: -2118.907 where: short stacking energy: -906.369 Base-Backbone interact. energy: -3.103 local terms energy: -917.896850 where: bonds (distance) C4'-P energy: -152.516 bonds (distance) P-C4' energy: -176.532 flat angles C4'-P-C4' energy: -191.093 flat angles P-C4'-P energy: -137.741 tors. eta vs tors. theta energy: -260.016 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: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -2852.930621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2852.930621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2853.345293 (E_RNA) where: Base-Base interactions energy: -1990.411 where: short stacking energy: -841.195 Base-Backbone interact. energy: -1.048 local terms energy: -861.886148 where: bonds (distance) C4'-P energy: -148.223 bonds (distance) P-C4' energy: -167.567 flat angles C4'-P-C4' energy: -184.300 flat angles P-C4'-P energy: -129.921 tors. eta vs tors. theta energy: -231.876 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: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -2756.931192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2756.931192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2757.456823 (E_RNA) where: Base-Base interactions energy: -1907.691 where: short stacking energy: -815.749 Base-Backbone interact. energy: 0.047 local terms energy: -849.812238 where: bonds (distance) C4'-P energy: -153.730 bonds (distance) P-C4' energy: -172.019 flat angles C4'-P-C4' energy: -180.249 flat angles P-C4'-P energy: -112.500 tors. eta vs tors. theta energy: -231.316 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: 487 Temperature: 1.100000 Total energy: -2595.230072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.230072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.017880 (E_RNA) where: Base-Base interactions energy: -1813.545 where: short stacking energy: -791.197 Base-Backbone interact. energy: -1.044 local terms energy: -781.428993 where: bonds (distance) C4'-P energy: -144.112 bonds (distance) P-C4' energy: -126.202 flat angles C4'-P-C4' energy: -181.207 flat angles P-C4'-P energy: -120.222 tors. eta vs tors. theta energy: -209.687 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: 487 Temperature: 1.150000 Total energy: -2497.192654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.192654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.156277 (E_RNA) where: Base-Base interactions energy: -1724.331 where: short stacking energy: -766.807 Base-Backbone interact. energy: 4.190 local terms energy: -778.015270 where: bonds (distance) C4'-P energy: -138.720 bonds (distance) P-C4' energy: -134.857 flat angles C4'-P-C4' energy: -177.667 flat angles P-C4'-P energy: -100.563 tors. eta vs tors. theta energy: -226.208 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: 7, replica: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -2227.696224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.696224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.207137 (E_RNA) where: Base-Base interactions energy: -1536.323 where: short stacking energy: -656.237 Base-Backbone interact. energy: 2.063 local terms energy: -694.946721 where: bonds (distance) C4'-P energy: -135.982 bonds (distance) P-C4' energy: -151.047 flat angles C4'-P-C4' energy: -158.274 flat angles P-C4'-P energy: -96.447 tors. eta vs tors. theta energy: -153.196 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: 8, replica: 3 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -2045.750694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.750694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.333171 (E_RNA) where: Base-Base interactions energy: -1411.084 where: short stacking energy: -628.493 Base-Backbone interact. energy: -0.141 local terms energy: -635.108307 where: bonds (distance) C4'-P energy: -127.740 bonds (distance) P-C4' energy: -133.852 flat angles C4'-P-C4' energy: -146.848 flat angles P-C4'-P energy: -89.832 tors. eta vs tors. theta energy: -136.836 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: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -1690.944227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.944227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.302059 (E_RNA) where: Base-Base interactions energy: -1102.650 where: short stacking energy: -528.668 Base-Backbone interact. energy: 2.209 local terms energy: -591.861198 where: bonds (distance) C4'-P energy: -123.765 bonds (distance) P-C4' energy: -129.334 flat angles C4'-P-C4' energy: -154.580 flat angles P-C4'-P energy: -70.343 tors. eta vs tors. theta energy: -113.840 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: 10, replica: 5 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -1240.376356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.376356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.111880 (E_RNA) where: Base-Base interactions energy: -759.607 where: short stacking energy: -364.742 Base-Backbone interact. energy: 4.555 local terms energy: -486.060173 where: bonds (distance) C4'-P energy: -110.786 bonds (distance) P-C4' energy: -120.363 flat angles C4'-P-C4' energy: -121.504 flat angles P-C4'-P energy: -74.797 tors. eta vs tors. theta energy: -58.610 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: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -3063.309238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3063.309238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3063.765580 (E_RNA) where: Base-Base interactions energy: -2146.376 where: short stacking energy: -933.662 Base-Backbone interact. energy: -4.470 local terms energy: -912.919486 where: bonds (distance) C4'-P energy: -161.593 bonds (distance) P-C4' energy: -176.878 flat angles C4'-P-C4' energy: -195.210 flat angles P-C4'-P energy: -115.476 tors. eta vs tors. theta energy: -263.764 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: 2, replica: 8 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -3029.023434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3029.023434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3029.530387 (E_RNA) where: Base-Base interactions energy: -2142.090 where: short stacking energy: -899.888 Base-Backbone interact. energy: -3.423 local terms energy: -884.017951 where: bonds (distance) C4'-P energy: -153.169 bonds (distance) P-C4' energy: -149.338 flat angles C4'-P-C4' energy: -198.281 flat angles P-C4'-P energy: -121.528 tors. eta vs tors. theta energy: -261.702 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: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -2856.231932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2856.231932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2856.770486 (E_RNA) where: Base-Base interactions energy: -2024.854 where: short stacking energy: -852.488 Base-Backbone interact. energy: 2.027 local terms energy: -833.942588 where: bonds (distance) C4'-P energy: -156.003 bonds (distance) P-C4' energy: -163.941 flat angles C4'-P-C4' energy: -178.735 flat angles P-C4'-P energy: -104.634 tors. eta vs tors. theta energy: -230.630 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: 7 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -2765.336637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.336637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.693080 (E_RNA) where: Base-Base interactions energy: -1935.670 where: short stacking energy: -843.317 Base-Backbone interact. energy: -1.446 local terms energy: -828.576948 where: bonds (distance) C4'-P energy: -142.593 bonds (distance) P-C4' energy: -152.223 flat angles C4'-P-C4' energy: -170.755 flat angles P-C4'-P energy: -124.044 tors. eta vs tors. theta energy: -238.962 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: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -2563.276635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.276635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.744200 (E_RNA) where: Base-Base interactions energy: -1787.914 where: short stacking energy: -768.955 Base-Backbone interact. energy: -1.165 local terms energy: -774.665233 where: bonds (distance) C4'-P energy: -129.321 bonds (distance) P-C4' energy: -146.908 flat angles C4'-P-C4' energy: -180.450 flat angles P-C4'-P energy: -116.142 tors. eta vs tors. theta energy: -201.844 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: 6, replica: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -2424.978321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.978321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.223117 (E_RNA) where: Base-Base interactions energy: -1667.407 where: short stacking energy: -723.411 Base-Backbone interact. energy: 2.338 local terms energy: -761.153837 where: bonds (distance) C4'-P energy: -139.159 bonds (distance) P-C4' energy: -134.860 flat angles C4'-P-C4' energy: -162.943 flat angles P-C4'-P energy: -123.583 tors. eta vs tors. theta energy: -200.608 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: 7, replica: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -2278.508786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.508786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.279118 (E_RNA) where: Base-Base interactions energy: -1559.594 where: short stacking energy: -666.181 Base-Backbone interact. energy: 4.735 local terms energy: -724.419389 where: bonds (distance) C4'-P energy: -146.555 bonds (distance) P-C4' energy: -151.197 flat angles C4'-P-C4' energy: -156.740 flat angles P-C4'-P energy: -89.991 tors. eta vs tors. theta energy: -179.937 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: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -2076.401725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.401725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.411955 (E_RNA) where: Base-Base interactions energy: -1446.188 where: short stacking energy: -645.860 Base-Backbone interact. energy: 4.249 local terms energy: -635.473036 where: bonds (distance) C4'-P energy: -132.947 bonds (distance) P-C4' energy: -124.015 flat angles C4'-P-C4' energy: -140.052 flat angles P-C4'-P energy: -84.415 tors. eta vs tors. theta energy: -154.044 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: 9, replica: 6 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -1680.306995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.306995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.512756 (E_RNA) where: Base-Base interactions energy: -1082.430 where: short stacking energy: -502.019 Base-Backbone interact. energy: 2.952 local terms energy: -602.035094 where: bonds (distance) C4'-P energy: -138.760 bonds (distance) P-C4' energy: -133.419 flat angles C4'-P-C4' energy: -151.363 flat angles P-C4'-P energy: -78.324 tors. eta vs tors. theta energy: -100.169 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: 5 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -1270.973233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.973233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.462605 (E_RNA) where: Base-Base interactions energy: -770.649 where: short stacking energy: -374.869 Base-Backbone interact. energy: -2.772 local terms energy: -499.041036 where: bonds (distance) C4'-P energy: -109.511 bonds (distance) P-C4' energy: -139.907 flat angles C4'-P-C4' energy: -138.912 flat angles P-C4'-P energy: -68.571 tors. eta vs tors. theta energy: -42.141 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: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -3110.290927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3110.290927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3110.697931 (E_RNA) where: Base-Base interactions energy: -2170.631 where: short stacking energy: -940.630 Base-Backbone interact. energy: -3.328 local terms energy: -936.738855 where: bonds (distance) C4'-P energy: -169.177 bonds (distance) P-C4' energy: -177.931 flat angles C4'-P-C4' energy: -184.858 flat angles P-C4'-P energy: -139.577 tors. eta vs tors. theta energy: -265.196 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: 2, replica: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -3046.508507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3046.508507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3047.280619 (E_RNA) where: Base-Base interactions energy: -2155.691 where: short stacking energy: -923.622 Base-Backbone interact. energy: -0.626 local terms energy: -890.963559 where: bonds (distance) C4'-P energy: -146.449 bonds (distance) P-C4' energy: -171.324 flat angles C4'-P-C4' energy: -190.173 flat angles P-C4'-P energy: -130.529 tors. eta vs tors. theta energy: -252.488 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: 3, replica: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -2887.520166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2887.520166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2887.697360 (E_RNA) where: Base-Base interactions energy: -2031.595 where: short stacking energy: -847.887 Base-Backbone interact. energy: -4.529 local terms energy: -851.573602 where: bonds (distance) C4'-P energy: -158.263 bonds (distance) P-C4' energy: -169.336 flat angles C4'-P-C4' energy: -185.307 flat angles P-C4'-P energy: -113.204 tors. eta vs tors. theta energy: -225.463 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: 4, replica: 7 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -2772.599279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.599279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.819325 (E_RNA) where: Base-Base interactions energy: -1949.765 where: short stacking energy: -849.304 Base-Backbone interact. energy: 1.522 local terms energy: -824.576761 where: bonds (distance) C4'-P energy: -148.055 bonds (distance) P-C4' energy: -143.509 flat angles C4'-P-C4' energy: -181.763 flat angles P-C4'-P energy: -115.982 tors. eta vs tors. theta energy: -235.268 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: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -2576.362622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.362622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.043755 (E_RNA) where: Base-Base interactions energy: -1798.888 where: short stacking energy: -775.337 Base-Backbone interact. energy: -3.007 local terms energy: -775.148214 where: bonds (distance) C4'-P energy: -138.327 bonds (distance) P-C4' energy: -135.244 flat angles C4'-P-C4' energy: -171.119 flat angles P-C4'-P energy: -106.746 tors. eta vs tors. theta energy: -223.714 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: 6, replica: 10 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -2477.589000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.589000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.919574 (E_RNA) where: Base-Base interactions energy: -1700.742 where: short stacking energy: -755.656 Base-Backbone interact. energy: -0.905 local terms energy: -776.273223 where: bonds (distance) C4'-P energy: -133.434 bonds (distance) P-C4' energy: -153.886 flat angles C4'-P-C4' energy: -167.175 flat angles P-C4'-P energy: -116.746 tors. eta vs tors. theta energy: -205.033 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: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -2266.846437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.846437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.162000 (E_RNA) where: Base-Base interactions energy: -1543.877 where: short stacking energy: -675.591 Base-Backbone interact. energy: -3.507 local terms energy: -720.778227 where: bonds (distance) C4'-P energy: -152.420 bonds (distance) P-C4' energy: -154.222 flat angles C4'-P-C4' energy: -150.724 flat angles P-C4'-P energy: -97.633 tors. eta vs tors. theta energy: -165.780 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: 3 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -2036.323429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.323429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.307621 (E_RNA) where: Base-Base interactions energy: -1376.504 where: short stacking energy: -599.565 Base-Backbone interact. energy: -0.831 local terms energy: -659.972622 where: bonds (distance) C4'-P energy: -142.171 bonds (distance) P-C4' energy: -130.828 flat angles C4'-P-C4' energy: -142.434 flat angles P-C4'-P energy: -92.776 tors. eta vs tors. theta energy: -151.764 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: 6 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -1597.365701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.365701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.743806 (E_RNA) where: Base-Base interactions energy: -1015.957 where: short stacking energy: -483.947 Base-Backbone interact. energy: -1.553 local terms energy: -581.233824 where: bonds (distance) C4'-P energy: -139.115 bonds (distance) P-C4' energy: -126.128 flat angles C4'-P-C4' energy: -139.343 flat angles P-C4'-P energy: -94.132 tors. eta vs tors. theta energy: -82.516 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -1207.092317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.092317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.597236 (E_RNA) where: Base-Base interactions energy: -740.764 where: short stacking energy: -350.617 Base-Backbone interact. energy: 1.249 local terms energy: -469.081823 where: bonds (distance) C4'-P energy: -121.670 bonds (distance) P-C4' energy: -127.388 flat angles C4'-P-C4' energy: -109.596 flat angles P-C4'-P energy: -81.641 tors. eta vs tors. theta energy: -28.786 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -3094.499123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3094.499123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3094.612953 (E_RNA) where: Base-Base interactions energy: -2162.189 where: short stacking energy: -926.852 Base-Backbone interact. energy: -4.180 local terms energy: -928.243966 where: bonds (distance) C4'-P energy: -152.008 bonds (distance) P-C4' energy: -174.542 flat angles C4'-P-C4' energy: -194.558 flat angles P-C4'-P energy: -131.030 tors. eta vs tors. theta energy: -276.105 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: 2, replica: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -3014.566892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3014.566892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3015.218275 (E_RNA) where: Base-Base interactions energy: -2108.539 where: short stacking energy: -930.177 Base-Backbone interact. energy: -3.703 local terms energy: -902.976010 where: bonds (distance) C4'-P energy: -164.638 bonds (distance) P-C4' energy: -167.047 flat angles C4'-P-C4' energy: -184.573 flat angles P-C4'-P energy: -140.035 tors. eta vs tors. theta energy: -246.682 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: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -2870.370359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2870.370359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.638653 (E_RNA) where: Base-Base interactions energy: -2001.523 where: short stacking energy: -848.290 Base-Backbone interact. energy: -0.674 local terms energy: -868.441742 where: bonds (distance) C4'-P energy: -151.636 bonds (distance) P-C4' energy: -157.966 flat angles C4'-P-C4' energy: -184.661 flat angles P-C4'-P energy: -126.518 tors. eta vs tors. theta energy: -247.661 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: 4, replica: 2 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -2816.592365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.592365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.045260 (E_RNA) where: Base-Base interactions energy: -2010.164 where: short stacking energy: -826.827 Base-Backbone interact. energy: 1.546 local terms energy: -808.427129 where: bonds (distance) C4'-P energy: -136.889 bonds (distance) P-C4' energy: -160.526 flat angles C4'-P-C4' energy: -166.841 flat angles P-C4'-P energy: -119.286 tors. eta vs tors. theta energy: -224.886 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: 10 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -2582.968097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.968097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.441664 (E_RNA) where: Base-Base interactions energy: -1802.805 where: short stacking energy: -798.145 Base-Backbone interact. energy: -0.200 local terms energy: -780.436580 where: bonds (distance) C4'-P energy: -150.592 bonds (distance) P-C4' energy: -143.434 flat angles C4'-P-C4' energy: -164.219 flat angles P-C4'-P energy: -93.531 tors. eta vs tors. theta energy: -228.660 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: 1 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -2511.511780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.511780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.787733 (E_RNA) where: Base-Base interactions energy: -1755.847 where: short stacking energy: -763.969 Base-Backbone interact. energy: -4.428 local terms energy: -751.512473 where: bonds (distance) C4'-P energy: -145.189 bonds (distance) P-C4' energy: -139.617 flat angles C4'-P-C4' energy: -156.838 flat angles P-C4'-P energy: -103.886 tors. eta vs tors. theta energy: -205.983 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: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -2279.400137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.400137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.872432 (E_RNA) where: Base-Base interactions energy: -1551.581 where: short stacking energy: -665.989 Base-Backbone interact. energy: -2.645 local terms energy: -725.647210 where: bonds (distance) C4'-P energy: -148.450 bonds (distance) P-C4' energy: -150.582 flat angles C4'-P-C4' energy: -154.194 flat angles P-C4'-P energy: -98.948 tors. eta vs tors. theta energy: -173.472 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: 8, replica: 3 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -2011.851733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.851733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.032520 (E_RNA) where: Base-Base interactions energy: -1394.678 where: short stacking energy: -591.478 Base-Backbone interact. energy: -2.455 local terms energy: -614.900107 where: bonds (distance) C4'-P energy: -121.260 bonds (distance) P-C4' energy: -129.648 flat angles C4'-P-C4' energy: -133.769 flat angles P-C4'-P energy: -107.220 tors. eta vs tors. theta energy: -123.004 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: 9, replica: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -1693.340008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.340008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.026484 (E_RNA) where: Base-Base interactions energy: -1117.788 where: short stacking energy: -527.999 Base-Backbone interact. energy: -1.085 local terms energy: -575.154064 where: bonds (distance) C4'-P energy: -119.853 bonds (distance) P-C4' energy: -140.182 flat angles C4'-P-C4' energy: -135.730 flat angles P-C4'-P energy: -84.976 tors. eta vs tors. theta energy: -94.413 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: 10, replica: 5 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -1237.352474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.352474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.056453 (E_RNA) where: Base-Base interactions energy: -740.337 where: short stacking energy: -359.403 Base-Backbone interact. energy: -1.903 local terms energy: -495.816353 where: bonds (distance) C4'-P energy: -140.233 bonds (distance) P-C4' energy: -115.975 flat angles C4'-P-C4' energy: -133.798 flat angles P-C4'-P energy: -70.585 tors. eta vs tors. theta energy: -35.226 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: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -3125.372391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3125.372391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3125.848385 (E_RNA) where: Base-Base interactions energy: -2163.199 where: short stacking energy: -924.251 Base-Backbone interact. energy: -5.125 local terms energy: -957.524042 where: bonds (distance) C4'-P energy: -177.293 bonds (distance) P-C4' energy: -179.405 flat angles C4'-P-C4' energy: -186.645 flat angles P-C4'-P energy: -136.546 tors. eta vs tors. theta energy: -277.636 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: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -3041.892454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3041.892454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3042.634238 (E_RNA) where: Base-Base interactions energy: -2127.587 where: short stacking energy: -919.109 Base-Backbone interact. energy: -3.770 local terms energy: -911.277749 where: bonds (distance) C4'-P energy: -167.013 bonds (distance) P-C4' energy: -161.588 flat angles C4'-P-C4' energy: -190.521 flat angles P-C4'-P energy: -137.074 tors. eta vs tors. theta energy: -255.081 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: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -2831.320594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2831.320594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.103491 (E_RNA) where: Base-Base interactions energy: -1968.788 where: short stacking energy: -819.202 Base-Backbone interact. energy: -3.991 local terms energy: -859.324219 where: bonds (distance) C4'-P energy: -152.692 bonds (distance) P-C4' energy: -172.742 flat angles C4'-P-C4' energy: -176.340 flat angles P-C4'-P energy: -123.723 tors. eta vs tors. theta energy: -233.827 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: 4, replica: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -2843.750558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2843.750558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2844.389878 (E_RNA) where: Base-Base interactions energy: -2019.108 where: short stacking energy: -834.547 Base-Backbone interact. energy: -4.068 local terms energy: -821.214013 where: bonds (distance) C4'-P energy: -137.235 bonds (distance) P-C4' energy: -147.960 flat angles C4'-P-C4' energy: -188.837 flat angles P-C4'-P energy: -121.152 tors. eta vs tors. theta energy: -226.030 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: 491 Temperature: 1.100000 Total energy: -2562.304223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.304223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.009430 (E_RNA) where: Base-Base interactions energy: -1799.122 where: short stacking energy: -784.492 Base-Backbone interact. energy: -1.013 local terms energy: -762.873750 where: bonds (distance) C4'-P energy: -150.591 bonds (distance) P-C4' energy: -140.611 flat angles C4'-P-C4' energy: -167.330 flat angles P-C4'-P energy: -96.081 tors. eta vs tors. theta energy: -208.262 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: 6, replica: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -2500.699050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.699050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.800415 (E_RNA) where: Base-Base interactions energy: -1740.966 where: short stacking energy: -746.081 Base-Backbone interact. energy: -0.379 local terms energy: -760.455548 where: bonds (distance) C4'-P energy: -146.760 bonds (distance) P-C4' energy: -127.392 flat angles C4'-P-C4' energy: -171.595 flat angles P-C4'-P energy: -111.337 tors. eta vs tors. theta energy: -203.372 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: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -2212.318281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.318281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.956031 (E_RNA) where: Base-Base interactions energy: -1533.280 where: short stacking energy: -655.634 Base-Backbone interact. energy: -2.975 local terms energy: -676.701242 where: bonds (distance) C4'-P energy: -134.479 bonds (distance) P-C4' energy: -132.191 flat angles C4'-P-C4' energy: -148.100 flat angles P-C4'-P energy: -95.150 tors. eta vs tors. theta energy: -166.782 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: 8, replica: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -2019.920216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.920216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.657211 (E_RNA) where: Base-Base interactions energy: -1398.548 where: short stacking energy: -592.604 Base-Backbone interact. energy: -1.917 local terms energy: -620.191971 where: bonds (distance) C4'-P energy: -140.378 bonds (distance) P-C4' energy: -146.163 flat angles C4'-P-C4' energy: -118.830 flat angles P-C4'-P energy: -83.199 tors. eta vs tors. theta energy: -131.622 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: 491 Temperature: 1.300000 Total energy: -1626.978495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.978495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.870497 (E_RNA) where: Base-Base interactions energy: -1048.790 where: short stacking energy: -489.875 Base-Backbone interact. energy: 0.125 local terms energy: -579.205674 where: bonds (distance) C4'-P energy: -127.077 bonds (distance) P-C4' energy: -137.731 flat angles C4'-P-C4' energy: -149.746 flat angles P-C4'-P energy: -67.115 tors. eta vs tors. theta energy: -97.537 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -1210.313558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.313558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.173798 (E_RNA) where: Base-Base interactions energy: -709.837 where: short stacking energy: -327.425 Base-Backbone interact. energy: -0.477 local terms energy: -500.860165 where: bonds (distance) C4'-P energy: -137.176 bonds (distance) P-C4' energy: -142.393 flat angles C4'-P-C4' energy: -127.199 flat angles P-C4'-P energy: -68.006 tors. eta vs tors. theta energy: -26.086 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: 1, replica: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -3118.952023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3118.952023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3119.234386 (E_RNA) where: Base-Base interactions energy: -2180.439 where: short stacking energy: -925.301 Base-Backbone interact. energy: -1.103 local terms energy: -937.692653 where: bonds (distance) C4'-P energy: -172.996 bonds (distance) P-C4' energy: -170.914 flat angles C4'-P-C4' energy: -196.334 flat angles P-C4'-P energy: -127.193 tors. eta vs tors. theta energy: -270.255 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -3021.938229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3021.938229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3022.434741 (E_RNA) where: Base-Base interactions energy: -2137.306 where: short stacking energy: -899.722 Base-Backbone interact. energy: -3.886 local terms energy: -881.242568 where: bonds (distance) C4'-P energy: -159.177 bonds (distance) P-C4' energy: -159.877 flat angles C4'-P-C4' energy: -192.530 flat angles P-C4'-P energy: -130.348 tors. eta vs tors. theta energy: -239.311 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: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -2886.141934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2886.141934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2886.616008 (E_RNA) where: Base-Base interactions energy: -2073.640 where: short stacking energy: -845.456 Base-Backbone interact. energy: 0.577 local terms energy: -813.553075 where: bonds (distance) C4'-P energy: -114.758 bonds (distance) P-C4' energy: -163.920 flat angles C4'-P-C4' energy: -192.562 flat angles P-C4'-P energy: -105.947 tors. eta vs tors. theta energy: -236.366 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: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -2768.308712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.308712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.801172 (E_RNA) where: Base-Base interactions energy: -1960.708 where: short stacking energy: -822.664 Base-Backbone interact. energy: -5.103 local terms energy: -802.990398 where: bonds (distance) C4'-P energy: -135.394 bonds (distance) P-C4' energy: -146.560 flat angles C4'-P-C4' energy: -175.843 flat angles P-C4'-P energy: -116.965 tors. eta vs tors. theta energy: -228.228 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: 10 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -2553.098814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.098814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.961476 (E_RNA) where: Base-Base interactions energy: -1766.181 where: short stacking energy: -777.942 Base-Backbone interact. energy: -2.530 local terms energy: -785.250566 where: bonds (distance) C4'-P energy: -147.770 bonds (distance) P-C4' energy: -153.006 flat angles C4'-P-C4' energy: -166.336 flat angles P-C4'-P energy: -102.198 tors. eta vs tors. theta energy: -215.942 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: 1 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -2474.086654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.086654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.028234 (E_RNA) where: Base-Base interactions energy: -1715.574 where: short stacking energy: -735.929 Base-Backbone interact. energy: -0.373 local terms energy: -759.081021 where: bonds (distance) C4'-P energy: -151.821 bonds (distance) P-C4' energy: -138.565 flat angles C4'-P-C4' energy: -168.855 flat angles P-C4'-P energy: -97.593 tors. eta vs tors. theta energy: -202.247 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: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -2237.204999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.204999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.413892 (E_RNA) where: Base-Base interactions energy: -1528.978 where: short stacking energy: -652.353 Base-Backbone interact. energy: 1.295 local terms energy: -710.731229 where: bonds (distance) C4'-P energy: -126.612 bonds (distance) P-C4' energy: -150.896 flat angles C4'-P-C4' energy: -160.820 flat angles P-C4'-P energy: -109.327 tors. eta vs tors. theta energy: -163.076 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: 3 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -2000.164853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.164853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.010660 (E_RNA) where: Base-Base interactions energy: -1333.369 where: short stacking energy: -581.593 Base-Backbone interact. energy: -1.704 local terms energy: -665.937663 where: bonds (distance) C4'-P energy: -107.222 bonds (distance) P-C4' energy: -159.593 flat angles C4'-P-C4' energy: -153.195 flat angles P-C4'-P energy: -96.845 tors. eta vs tors. theta energy: -149.083 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: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -1660.185231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.185231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.178449 (E_RNA) where: Base-Base interactions energy: -1060.197 where: short stacking energy: -471.981 Base-Backbone interact. energy: -3.777 local terms energy: -597.204689 where: bonds (distance) C4'-P energy: -128.214 bonds (distance) P-C4' energy: -134.223 flat angles C4'-P-C4' energy: -150.706 flat angles P-C4'-P energy: -89.011 tors. eta vs tors. theta energy: -95.050 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: 5 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -1254.951228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.951228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.106809 (E_RNA) where: Base-Base interactions energy: -768.781 where: short stacking energy: -390.475 Base-Backbone interact. energy: 7.880 local terms energy: -495.205344 where: bonds (distance) C4'-P energy: -122.416 bonds (distance) P-C4' energy: -141.210 flat angles C4'-P-C4' energy: -125.681 flat angles P-C4'-P energy: -49.303 tors. eta vs tors. theta energy: -56.596 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: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -3100.492955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3100.492955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3100.856248 (E_RNA) where: Base-Base interactions energy: -2165.710 where: short stacking energy: -936.962 Base-Backbone interact. energy: -3.931 local terms energy: -931.215174 where: bonds (distance) C4'-P energy: -171.756 bonds (distance) P-C4' energy: -165.844 flat angles C4'-P-C4' energy: -190.361 flat angles P-C4'-P energy: -132.850 tors. eta vs tors. theta energy: -270.404 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: 493 Temperature: 0.950000 Total energy: -3060.428023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3060.428023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3060.920456 (E_RNA) where: Base-Base interactions energy: -2143.117 where: short stacking energy: -911.832 Base-Backbone interact. energy: -4.393 local terms energy: -913.409902 where: bonds (distance) C4'-P energy: -161.600 bonds (distance) P-C4' energy: -175.219 flat angles C4'-P-C4' energy: -190.411 flat angles P-C4'-P energy: -130.300 tors. eta vs tors. theta energy: -255.880 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: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -2886.295058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2886.295058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2886.692064 (E_RNA) where: Base-Base interactions energy: -2036.666 where: short stacking energy: -846.241 Base-Backbone interact. energy: -3.723 local terms energy: -846.303514 where: bonds (distance) C4'-P energy: -147.688 bonds (distance) P-C4' energy: -149.134 flat angles C4'-P-C4' energy: -182.331 flat angles P-C4'-P energy: -139.162 tors. eta vs tors. theta energy: -227.989 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: 4, replica: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -2791.825135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.825135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.308889 (E_RNA) where: Base-Base interactions energy: -1951.038 where: short stacking energy: -824.830 Base-Backbone interact. energy: -1.647 local terms energy: -839.623909 where: bonds (distance) C4'-P energy: -145.974 bonds (distance) P-C4' energy: -151.385 flat angles C4'-P-C4' energy: -186.445 flat angles P-C4'-P energy: -121.736 tors. eta vs tors. theta energy: -234.084 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: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -2493.404212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.404212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.655391 (E_RNA) where: Base-Base interactions energy: -1719.460 where: short stacking energy: -767.090 Base-Backbone interact. energy: 0.622 local terms energy: -774.817285 where: bonds (distance) C4'-P energy: -153.132 bonds (distance) P-C4' energy: -123.722 flat angles C4'-P-C4' energy: -163.317 flat angles P-C4'-P energy: -117.242 tors. eta vs tors. theta energy: -217.403 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: 6, replica: 1 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -2445.265966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.265966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.302815 (E_RNA) where: Base-Base interactions energy: -1699.305 where: short stacking energy: -743.091 Base-Backbone interact. energy: 4.002 local terms energy: -751.000604 where: bonds (distance) C4'-P energy: -127.634 bonds (distance) P-C4' energy: -146.638 flat angles C4'-P-C4' energy: -170.049 flat angles P-C4'-P energy: -104.041 tors. eta vs tors. theta energy: -202.639 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: 7, replica: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -2175.550864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.550864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.077928 (E_RNA) where: Base-Base interactions energy: -1488.316 where: short stacking energy: -624.524 Base-Backbone interact. energy: 6.098 local terms energy: -694.860096 where: bonds (distance) C4'-P energy: -148.573 bonds (distance) P-C4' energy: -139.529 flat angles C4'-P-C4' energy: -148.129 flat angles P-C4'-P energy: -100.627 tors. eta vs tors. theta energy: -158.001 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: 8, replica: 3 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -1972.386215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.386215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.937209 (E_RNA) where: Base-Base interactions energy: -1309.803 where: short stacking energy: -568.598 Base-Backbone interact. energy: -2.766 local terms energy: -660.368848 where: bonds (distance) C4'-P energy: -137.926 bonds (distance) P-C4' energy: -158.093 flat angles C4'-P-C4' energy: -143.966 flat angles P-C4'-P energy: -82.182 tors. eta vs tors. theta energy: -138.202 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: 9, replica: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -1631.573084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.573084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.374252 (E_RNA) where: Base-Base interactions energy: -1051.731 where: short stacking energy: -486.723 Base-Backbone interact. energy: -2.684 local terms energy: -577.958823 where: bonds (distance) C4'-P energy: -115.854 bonds (distance) P-C4' energy: -146.060 flat angles C4'-P-C4' energy: -161.077 flat angles P-C4'-P energy: -70.024 tors. eta vs tors. theta energy: -84.944 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: 5 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -1234.708488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.708488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.465545 (E_RNA) where: Base-Base interactions energy: -717.154 where: short stacking energy: -325.694 Base-Backbone interact. energy: 1.181 local terms energy: -519.492161 where: bonds (distance) C4'-P energy: -124.338 bonds (distance) P-C4' energy: -141.733 flat angles C4'-P-C4' energy: -127.274 flat angles P-C4'-P energy: -86.577 tors. eta vs tors. theta energy: -39.572 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: 1, replica: 9 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -3073.657346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3073.657346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3074.856258 (E_RNA) where: Base-Base interactions energy: -2179.454 where: short stacking energy: -916.829 Base-Backbone interact. energy: 0.830 local terms energy: -896.231945 where: bonds (distance) C4'-P energy: -157.112 bonds (distance) P-C4' energy: -154.179 flat angles C4'-P-C4' energy: -191.181 flat angles P-C4'-P energy: -132.553 tors. eta vs tors. theta energy: -261.208 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: 2, replica: 8 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -3006.025473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3006.025473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3006.145886 (E_RNA) where: Base-Base interactions energy: -2147.442 where: short stacking energy: -916.422 Base-Backbone interact. energy: -4.992 local terms energy: -853.711832 where: bonds (distance) C4'-P energy: -135.008 bonds (distance) P-C4' energy: -164.313 flat angles C4'-P-C4' energy: -170.703 flat angles P-C4'-P energy: -130.050 tors. eta vs tors. theta energy: -253.639 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: 2 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -2923.556378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2923.556378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.908691 (E_RNA) where: Base-Base interactions energy: -2096.044 where: short stacking energy: -849.655 Base-Backbone interact. energy: -4.118 local terms energy: -823.746736 where: bonds (distance) C4'-P energy: -142.049 bonds (distance) P-C4' energy: -154.281 flat angles C4'-P-C4' energy: -170.523 flat angles P-C4'-P energy: -128.699 tors. eta vs tors. theta energy: -228.195 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: 4, replica: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -2788.696604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.696604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.223002 (E_RNA) where: Base-Base interactions energy: -1952.867 where: short stacking energy: -858.751 Base-Backbone interact. energy: -1.877 local terms energy: -834.479122 where: bonds (distance) C4'-P energy: -168.922 bonds (distance) P-C4' energy: -142.293 flat angles C4'-P-C4' energy: -180.819 flat angles P-C4'-P energy: -109.688 tors. eta vs tors. theta energy: -232.757 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: 10 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -2551.449933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.449933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.056304 (E_RNA) where: Base-Base interactions energy: -1746.884 where: short stacking energy: -754.718 Base-Backbone interact. energy: -1.560 local terms energy: -803.612951 where: bonds (distance) C4'-P energy: -141.642 bonds (distance) P-C4' energy: -150.699 flat angles C4'-P-C4' energy: -172.126 flat angles P-C4'-P energy: -108.204 tors. eta vs tors. theta energy: -230.942 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: 6, replica: 1 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -2440.228162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.228162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.182212 (E_RNA) where: Base-Base interactions energy: -1667.365 where: short stacking energy: -731.717 Base-Backbone interact. energy: -3.035 local terms energy: -770.782248 where: bonds (distance) C4'-P energy: -117.393 bonds (distance) P-C4' energy: -143.722 flat angles C4'-P-C4' energy: -167.574 flat angles P-C4'-P energy: -134.712 tors. eta vs tors. theta energy: -207.381 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: 7, replica: 4 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -2150.430532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.430532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.527526 (E_RNA) where: Base-Base interactions energy: -1462.573 where: short stacking energy: -648.789 Base-Backbone interact. energy: 0.003 local terms energy: -688.957056 where: bonds (distance) C4'-P energy: -139.484 bonds (distance) P-C4' energy: -136.214 flat angles C4'-P-C4' energy: -156.400 flat angles P-C4'-P energy: -96.926 tors. eta vs tors. theta energy: -159.932 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: 3 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -1958.309390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.309390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.163646 (E_RNA) where: Base-Base interactions energy: -1340.893 where: short stacking energy: -585.874 Base-Backbone interact. energy: -2.108 local terms energy: -616.162618 where: bonds (distance) C4'-P energy: -123.159 bonds (distance) P-C4' energy: -142.620 flat angles C4'-P-C4' energy: -139.299 flat angles P-C4'-P energy: -88.092 tors. eta vs tors. theta energy: -122.993 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: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -1614.087365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.087365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.830880 (E_RNA) where: Base-Base interactions energy: -1006.679 where: short stacking energy: -469.773 Base-Backbone interact. energy: -2.010 local terms energy: -606.141706 where: bonds (distance) C4'-P energy: -134.993 bonds (distance) P-C4' energy: -155.847 flat angles C4'-P-C4' energy: -126.889 flat angles P-C4'-P energy: -102.418 tors. eta vs tors. theta energy: -85.995 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: 10, replica: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -1221.989173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.989173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.128702 (E_RNA) where: Base-Base interactions energy: -721.147 where: short stacking energy: -368.264 Base-Backbone interact. energy: -0.303 local terms energy: -501.678488 where: bonds (distance) C4'-P energy: -137.458 bonds (distance) P-C4' energy: -124.392 flat angles C4'-P-C4' energy: -138.048 flat angles P-C4'-P energy: -71.253 tors. eta vs tors. theta energy: -30.528 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -3093.518009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3093.518009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3093.889251 (E_RNA) where: Base-Base interactions energy: -2149.582 where: short stacking energy: -933.623 Base-Backbone interact. energy: -1.188 local terms energy: -943.119597 where: bonds (distance) C4'-P energy: -176.798 bonds (distance) P-C4' energy: -171.045 flat angles C4'-P-C4' energy: -189.804 flat angles P-C4'-P energy: -134.549 tors. eta vs tors. theta energy: -270.924 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: 495 Temperature: 0.950000 Total energy: -3018.222552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3018.222552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3018.471549 (E_RNA) where: Base-Base interactions energy: -2127.383 where: short stacking energy: -908.267 Base-Backbone interact. energy: -2.916 local terms energy: -888.172409 where: bonds (distance) C4'-P energy: -160.635 bonds (distance) P-C4' energy: -165.242 flat angles C4'-P-C4' energy: -177.838 flat angles P-C4'-P energy: -133.807 tors. eta vs tors. theta energy: -250.650 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: 2 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -2891.470013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2891.470013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.832234 (E_RNA) where: Base-Base interactions energy: -2063.309 where: short stacking energy: -831.498 Base-Backbone interact. energy: -2.544 local terms energy: -825.979194 where: bonds (distance) C4'-P energy: -155.912 bonds (distance) P-C4' energy: -164.952 flat angles C4'-P-C4' energy: -172.230 flat angles P-C4'-P energy: -111.429 tors. eta vs tors. theta energy: -221.456 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: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -2769.848005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.848005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.437507 (E_RNA) where: Base-Base interactions energy: -1948.719 where: short stacking energy: -814.986 Base-Backbone interact. energy: -1.125 local terms energy: -820.592742 where: bonds (distance) C4'-P energy: -155.450 bonds (distance) P-C4' energy: -159.889 flat angles C4'-P-C4' energy: -170.003 flat angles P-C4'-P energy: -110.888 tors. eta vs tors. theta energy: -224.362 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: 10 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -2608.237429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.237429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.172754 (E_RNA) where: Base-Base interactions energy: -1811.779 where: short stacking energy: -786.180 Base-Backbone interact. energy: -1.672 local terms energy: -795.721580 where: bonds (distance) C4'-P energy: -131.110 bonds (distance) P-C4' energy: -153.737 flat angles C4'-P-C4' energy: -176.150 flat angles P-C4'-P energy: -109.240 tors. eta vs tors. theta energy: -225.485 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: 1 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -2399.125481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.125481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.704358 (E_RNA) where: Base-Base interactions energy: -1659.027 where: short stacking energy: -716.532 Base-Backbone interact. energy: 4.011 local terms energy: -744.688877 where: bonds (distance) C4'-P energy: -135.973 bonds (distance) P-C4' energy: -150.145 flat angles C4'-P-C4' energy: -151.884 flat angles P-C4'-P energy: -106.030 tors. eta vs tors. theta energy: -200.657 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: 7, replica: 4 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -2168.796069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.796069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.333123 (E_RNA) where: Base-Base interactions energy: -1495.843 where: short stacking energy: -624.929 Base-Backbone interact. energy: -2.633 local terms energy: -670.856925 where: bonds (distance) C4'-P energy: -115.898 bonds (distance) P-C4' energy: -126.632 flat angles C4'-P-C4' energy: -166.418 flat angles P-C4'-P energy: -110.993 tors. eta vs tors. theta energy: -150.917 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: 8, replica: 3 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -1984.761409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.761409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.428782 (E_RNA) where: Base-Base interactions energy: -1324.884 where: short stacking energy: -560.877 Base-Backbone interact. energy: -5.207 local terms energy: -655.337625 where: bonds (distance) C4'-P energy: -119.756 bonds (distance) P-C4' energy: -153.427 flat angles C4'-P-C4' energy: -148.963 flat angles P-C4'-P energy: -97.664 tors. eta vs tors. theta energy: -135.528 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: 9, replica: 6 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -1660.383006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.383006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.392370 (E_RNA) where: Base-Base interactions energy: -1126.495 where: short stacking energy: -495.790 Base-Backbone interact. energy: 8.839 local terms energy: -543.736627 where: bonds (distance) C4'-P energy: -106.458 bonds (distance) P-C4' energy: -120.142 flat angles C4'-P-C4' energy: -144.962 flat angles P-C4'-P energy: -81.430 tors. eta vs tors. theta energy: -90.745 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: 10, replica: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -1233.114041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.114041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.267500 (E_RNA) where: Base-Base interactions energy: -760.307 where: short stacking energy: -347.358 Base-Backbone interact. energy: -3.221 local terms energy: -470.739943 where: bonds (distance) C4'-P energy: -93.261 bonds (distance) P-C4' energy: -137.387 flat angles C4'-P-C4' energy: -128.644 flat angles P-C4'-P energy: -86.553 tors. eta vs tors. theta energy: -24.894 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: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -3075.762835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3075.762835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3075.827628 (E_RNA) where: Base-Base interactions energy: -2150.270 where: short stacking energy: -908.836 Base-Backbone interact. energy: -3.501 local terms energy: -922.056117 where: bonds (distance) C4'-P energy: -162.317 bonds (distance) P-C4' energy: -171.021 flat angles C4'-P-C4' energy: -205.509 flat angles P-C4'-P energy: -117.919 tors. eta vs tors. theta energy: -265.290 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -3006.340161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3006.340161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3006.632281 (E_RNA) where: Base-Base interactions energy: -2112.658 where: short stacking energy: -902.576 Base-Backbone interact. energy: -4.472 local terms energy: -889.501920 where: bonds (distance) C4'-P energy: -151.922 bonds (distance) P-C4' energy: -163.878 flat angles C4'-P-C4' energy: -188.278 flat angles P-C4'-P energy: -134.457 tors. eta vs tors. theta energy: -250.968 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: 2 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -2883.954001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2883.954001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.356635 (E_RNA) where: Base-Base interactions energy: -2036.444 where: short stacking energy: -832.941 Base-Backbone interact. energy: -6.481 local terms energy: -841.431634 where: bonds (distance) C4'-P energy: -159.001 bonds (distance) P-C4' energy: -153.453 flat angles C4'-P-C4' energy: -181.834 flat angles P-C4'-P energy: -127.370 tors. eta vs tors. theta energy: -219.775 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: 4, replica: 7 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -2806.983540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.983540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.364891 (E_RNA) where: Base-Base interactions energy: -1949.223 where: short stacking energy: -825.274 Base-Backbone interact. energy: -2.428 local terms energy: -855.713141 where: bonds (distance) C4'-P energy: -146.294 bonds (distance) P-C4' energy: -166.324 flat angles C4'-P-C4' energy: -170.167 flat angles P-C4'-P energy: -133.291 tors. eta vs tors. theta energy: -239.636 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: 496 Temperature: 1.100000 Total energy: -2621.086256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.086256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.647341 (E_RNA) where: Base-Base interactions energy: -1802.120 where: short stacking energy: -781.767 Base-Backbone interact. energy: -1.998 local terms energy: -817.530104 where: bonds (distance) C4'-P energy: -164.540 bonds (distance) P-C4' energy: -142.009 flat angles C4'-P-C4' energy: -179.548 flat angles P-C4'-P energy: -117.842 tors. eta vs tors. theta energy: -213.590 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: 6, replica: 1 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -2423.289257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.289257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.710227 (E_RNA) where: Base-Base interactions energy: -1666.643 where: short stacking energy: -703.734 Base-Backbone interact. energy: -2.036 local terms energy: -755.031017 where: bonds (distance) C4'-P energy: -145.725 bonds (distance) P-C4' energy: -145.851 flat angles C4'-P-C4' energy: -170.414 flat angles P-C4'-P energy: -96.352 tors. eta vs tors. theta energy: -196.689 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: 7, replica: 3 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -2099.300061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.300061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.468580 (E_RNA) where: Base-Base interactions energy: -1402.873 where: short stacking energy: -623.137 Base-Backbone interact. energy: -1.287 local terms energy: -696.308879 where: bonds (distance) C4'-P energy: -146.617 bonds (distance) P-C4' energy: -164.121 flat angles C4'-P-C4' energy: -143.884 flat angles P-C4'-P energy: -100.263 tors. eta vs tors. theta energy: -141.424 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: 8, replica: 4 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -2029.859321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.859321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.860317 (E_RNA) where: Base-Base interactions energy: -1385.084 where: short stacking energy: -586.461 Base-Backbone interact. energy: 6.065 local terms energy: -652.841796 where: bonds (distance) C4'-P energy: -128.030 bonds (distance) P-C4' energy: -141.270 flat angles C4'-P-C4' energy: -157.486 flat angles P-C4'-P energy: -86.501 tors. eta vs tors. theta energy: -139.555 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -1573.252282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.252282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.812424 (E_RNA) where: Base-Base interactions energy: -1022.128 where: short stacking energy: -486.773 Base-Backbone interact. energy: -3.577 local terms energy: -548.107723 where: bonds (distance) C4'-P energy: -118.150 bonds (distance) P-C4' energy: -136.626 flat angles C4'-P-C4' energy: -113.990 flat angles P-C4'-P energy: -107.033 tors. eta vs tors. theta energy: -72.309 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: 10, replica: 5 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -1218.847750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.847750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.425353 (E_RNA) where: Base-Base interactions energy: -713.246 where: short stacking energy: -330.945 Base-Backbone interact. energy: 0.967 local terms energy: -508.146480 where: bonds (distance) C4'-P energy: -120.652 bonds (distance) P-C4' energy: -138.662 flat angles C4'-P-C4' energy: -141.070 flat angles P-C4'-P energy: -68.163 tors. eta vs tors. theta energy: -39.600 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: 1, replica: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -3088.263729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3088.263729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3088.734468 (E_RNA) where: Base-Base interactions energy: -2183.861 where: short stacking energy: -926.056 Base-Backbone interact. energy: -1.097 local terms energy: -903.777017 where: bonds (distance) C4'-P energy: -155.163 bonds (distance) P-C4' energy: -166.601 flat angles C4'-P-C4' energy: -196.607 flat angles P-C4'-P energy: -124.701 tors. eta vs tors. theta energy: -260.704 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: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -3034.600813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3034.600813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3034.999598 (E_RNA) where: Base-Base interactions energy: -2131.617 where: short stacking energy: -918.066 Base-Backbone interact. energy: -3.210 local terms energy: -900.172111 where: bonds (distance) C4'-P energy: -161.585 bonds (distance) P-C4' energy: -163.987 flat angles C4'-P-C4' energy: -189.068 flat angles P-C4'-P energy: -128.245 tors. eta vs tors. theta energy: -257.288 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: 2 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -2924.668668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2924.668668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2925.360915 (E_RNA) where: Base-Base interactions energy: -2092.116 where: short stacking energy: -861.111 Base-Backbone interact. energy: -0.632 local terms energy: -832.613154 where: bonds (distance) C4'-P energy: -137.276 bonds (distance) P-C4' energy: -155.691 flat angles C4'-P-C4' energy: -184.338 flat angles P-C4'-P energy: -120.745 tors. eta vs tors. theta energy: -234.563 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: 4, replica: 7 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -2816.625340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.625340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.101562 (E_RNA) where: Base-Base interactions energy: -1948.513 where: short stacking energy: -804.383 Base-Backbone interact. energy: -1.975 local terms energy: -866.613155 where: bonds (distance) C4'-P energy: -156.516 bonds (distance) P-C4' energy: -158.871 flat angles C4'-P-C4' energy: -179.002 flat angles P-C4'-P energy: -138.819 tors. eta vs tors. theta energy: -233.405 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: 10 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -2572.909964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.909964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.264398 (E_RNA) where: Base-Base interactions energy: -1803.982 where: short stacking energy: -780.156 Base-Backbone interact. energy: -0.996 local terms energy: -768.285874 where: bonds (distance) C4'-P energy: -141.868 bonds (distance) P-C4' energy: -126.542 flat angles C4'-P-C4' energy: -171.086 flat angles P-C4'-P energy: -123.411 tors. eta vs tors. theta energy: -205.379 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: 6, replica: 1 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -2469.607728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.607728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.780919 (E_RNA) where: Base-Base interactions energy: -1697.845 where: short stacking energy: -750.350 Base-Backbone interact. energy: -2.260 local terms energy: -769.675998 where: bonds (distance) C4'-P energy: -133.543 bonds (distance) P-C4' energy: -139.665 flat angles C4'-P-C4' energy: -162.606 flat angles P-C4'-P energy: -115.497 tors. eta vs tors. theta energy: -218.365 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: 7, replica: 3 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -2071.497521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.497521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.526195 (E_RNA) where: Base-Base interactions energy: -1399.077 where: short stacking energy: -621.425 Base-Backbone interact. energy: -1.999 local terms energy: -671.450438 where: bonds (distance) C4'-P energy: -141.129 bonds (distance) P-C4' energy: -151.519 flat angles C4'-P-C4' energy: -156.608 flat angles P-C4'-P energy: -84.891 tors. eta vs tors. theta energy: -137.305 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: 8, replica: 4 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -2069.632170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.632170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.844008 (E_RNA) where: Base-Base interactions energy: -1411.161 where: short stacking energy: -608.436 Base-Backbone interact. energy: 0.840 local terms energy: -662.523785 where: bonds (distance) C4'-P energy: -138.425 bonds (distance) P-C4' energy: -137.083 flat angles C4'-P-C4' energy: -154.638 flat angles P-C4'-P energy: -96.338 tors. eta vs tors. theta energy: -136.040 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -1638.512548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.512548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.575034 (E_RNA) where: Base-Base interactions energy: -1068.753 where: short stacking energy: -486.254 Base-Backbone interact. energy: -2.839 local terms energy: -567.982785 where: bonds (distance) C4'-P energy: -114.964 bonds (distance) P-C4' energy: -135.093 flat angles C4'-P-C4' energy: -134.816 flat angles P-C4'-P energy: -84.263 tors. eta vs tors. theta energy: -98.847 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: 10, replica: 5 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -1216.989761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.989761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.141464 (E_RNA) where: Base-Base interactions energy: -720.237 where: short stacking energy: -359.308 Base-Backbone interact. energy: 0.232 local terms energy: -499.136770 where: bonds (distance) C4'-P energy: -125.508 bonds (distance) P-C4' energy: -124.670 flat angles C4'-P-C4' energy: -148.488 flat angles P-C4'-P energy: -66.646 tors. eta vs tors. theta energy: -33.824 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -3100.962467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3100.962467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3101.169732 (E_RNA) where: Base-Base interactions energy: -2191.451 where: short stacking energy: -943.298 Base-Backbone interact. energy: -3.433 local terms energy: -906.284983 where: bonds (distance) C4'-P energy: -158.263 bonds (distance) P-C4' energy: -165.939 flat angles C4'-P-C4' energy: -178.094 flat angles P-C4'-P energy: -134.795 tors. eta vs tors. theta energy: -269.194 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: 2, replica: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -3013.339389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3013.339389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3013.988140 (E_RNA) where: Base-Base interactions energy: -2125.579 where: short stacking energy: -930.703 Base-Backbone interact. energy: -5.377 local terms energy: -883.032077 where: bonds (distance) C4'-P energy: -151.331 bonds (distance) P-C4' energy: -158.088 flat angles C4'-P-C4' energy: -186.448 flat angles P-C4'-P energy: -126.836 tors. eta vs tors. theta energy: -260.328 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: 3, replica: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -2892.571429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2892.571429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.080468 (E_RNA) where: Base-Base interactions energy: -2101.848 where: short stacking energy: -837.434 Base-Backbone interact. energy: -2.328 local terms energy: -788.904123 where: bonds (distance) C4'-P energy: -133.919 bonds (distance) P-C4' energy: -134.385 flat angles C4'-P-C4' energy: -186.281 flat angles P-C4'-P energy: -108.355 tors. eta vs tors. theta energy: -225.964 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: 4, replica: 7 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -2829.417330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2829.417330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.037884 (E_RNA) where: Base-Base interactions energy: -1978.581 where: short stacking energy: -842.305 Base-Backbone interact. energy: -0.723 local terms energy: -850.733275 where: bonds (distance) C4'-P energy: -145.518 bonds (distance) P-C4' energy: -155.674 flat angles C4'-P-C4' energy: -187.619 flat angles P-C4'-P energy: -116.936 tors. eta vs tors. theta energy: -244.987 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: 10 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -2591.461025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.461025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.116266 (E_RNA) where: Base-Base interactions energy: -1815.963 where: short stacking energy: -797.757 Base-Backbone interact. energy: -4.889 local terms energy: -771.265052 where: bonds (distance) C4'-P energy: -140.618 bonds (distance) P-C4' energy: -148.040 flat angles C4'-P-C4' energy: -157.233 flat angles P-C4'-P energy: -93.816 tors. eta vs tors. theta energy: -231.558 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: 6, replica: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -2456.845653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.845653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.659096 (E_RNA) where: Base-Base interactions energy: -1686.877 where: short stacking energy: -735.907 Base-Backbone interact. energy: -4.569 local terms energy: -766.212955 where: bonds (distance) C4'-P energy: -134.261 bonds (distance) P-C4' energy: -155.529 flat angles C4'-P-C4' energy: -169.613 flat angles P-C4'-P energy: -108.506 tors. eta vs tors. theta energy: -198.305 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: 7, replica: 4 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -2236.527629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.527629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.389481 (E_RNA) where: Base-Base interactions energy: -1535.462 where: short stacking energy: -665.539 Base-Backbone interact. energy: -1.904 local terms energy: -700.023371 where: bonds (distance) C4'-P energy: -135.492 bonds (distance) P-C4' energy: -141.141 flat angles C4'-P-C4' energy: -153.437 flat angles P-C4'-P energy: -101.497 tors. eta vs tors. theta energy: -168.456 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: 8, replica: 3 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -2022.326627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.326627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.616620 (E_RNA) where: Base-Base interactions energy: -1367.994 where: short stacking energy: -590.159 Base-Backbone interact. energy: 1.072 local terms energy: -656.694655 where: bonds (distance) C4'-P energy: -139.370 bonds (distance) P-C4' energy: -133.442 flat angles C4'-P-C4' energy: -149.669 flat angles P-C4'-P energy: -87.939 tors. eta vs tors. theta energy: -146.274 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: 9, replica: 6 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -1658.055348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.055348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.391202 (E_RNA) where: Base-Base interactions energy: -1098.631 where: short stacking energy: -470.341 Base-Backbone interact. energy: -1.255 local terms energy: -558.505524 where: bonds (distance) C4'-P energy: -113.344 bonds (distance) P-C4' energy: -127.345 flat angles C4'-P-C4' energy: -123.315 flat angles P-C4'-P energy: -82.600 tors. eta vs tors. theta energy: -111.901 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: 10, replica: 5 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -1273.179503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.179503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.983503 (E_RNA) where: Base-Base interactions energy: -739.099 where: short stacking energy: -380.887 Base-Backbone interact. energy: -0.736 local terms energy: -535.148199 where: bonds (distance) C4'-P energy: -131.721 bonds (distance) P-C4' energy: -128.858 flat angles C4'-P-C4' energy: -145.245 flat angles P-C4'-P energy: -67.045 tors. eta vs tors. theta energy: -62.279 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -3115.427228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3115.427228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3116.020582 (E_RNA) where: Base-Base interactions energy: -2203.281 where: short stacking energy: -956.269 Base-Backbone interact. energy: -2.961 local terms energy: -909.778866 where: bonds (distance) C4'-P energy: -164.379 bonds (distance) P-C4' energy: -137.977 flat angles C4'-P-C4' energy: -195.054 flat angles P-C4'-P energy: -138.664 tors. eta vs tors. theta energy: -273.704 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: 2, replica: 8 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -2994.760972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2994.760972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2995.270788 (E_RNA) where: Base-Base interactions energy: -2125.120 where: short stacking energy: -906.876 Base-Backbone interact. energy: -2.967 local terms energy: -867.184255 where: bonds (distance) C4'-P energy: -150.366 bonds (distance) P-C4' energy: -159.905 flat angles C4'-P-C4' energy: -182.552 flat angles P-C4'-P energy: -127.563 tors. eta vs tors. theta energy: -246.797 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: 3, replica: 2 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -2923.405019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2923.405019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.911984 (E_RNA) where: Base-Base interactions energy: -2058.311 where: short stacking energy: -850.802 Base-Backbone interact. energy: -6.576 local terms energy: -859.024812 where: bonds (distance) C4'-P energy: -156.403 bonds (distance) P-C4' energy: -146.368 flat angles C4'-P-C4' energy: -196.172 flat angles P-C4'-P energy: -125.048 tors. eta vs tors. theta energy: -235.034 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: 7 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -2814.019096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2814.019096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2814.271497 (E_RNA) where: Base-Base interactions energy: -1997.796 where: short stacking energy: -809.997 Base-Backbone interact. energy: -5.918 local terms energy: -810.557780 where: bonds (distance) C4'-P energy: -148.531 bonds (distance) P-C4' energy: -150.674 flat angles C4'-P-C4' energy: -174.862 flat angles P-C4'-P energy: -110.587 tors. eta vs tors. theta energy: -225.903 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: 10 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -2627.716834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.716834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.123277 (E_RNA) where: Base-Base interactions energy: -1828.561 where: short stacking energy: -792.033 Base-Backbone interact. energy: -2.299 local terms energy: -797.262711 where: bonds (distance) C4'-P energy: -139.103 bonds (distance) P-C4' energy: -136.262 flat angles C4'-P-C4' energy: -176.673 flat angles P-C4'-P energy: -113.629 tors. eta vs tors. theta energy: -231.594 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: 6, replica: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -2413.130530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.130530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.168570 (E_RNA) where: Base-Base interactions energy: -1665.454 where: short stacking energy: -729.085 Base-Backbone interact. energy: -2.438 local terms energy: -746.276133 where: bonds (distance) C4'-P energy: -137.405 bonds (distance) P-C4' energy: -141.202 flat angles C4'-P-C4' energy: -156.440 flat angles P-C4'-P energy: -117.116 tors. eta vs tors. theta energy: -194.113 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: 7, replica: 4 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -2155.100996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.100996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.059826 (E_RNA) where: Base-Base interactions energy: -1488.412 where: short stacking energy: -599.605 Base-Backbone interact. energy: 0.402 local terms energy: -668.049973 where: bonds (distance) C4'-P energy: -127.871 bonds (distance) P-C4' energy: -145.151 flat angles C4'-P-C4' energy: -156.468 flat angles P-C4'-P energy: -93.173 tors. eta vs tors. theta energy: -145.386 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: 8, replica: 3 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -1985.470668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.470668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.530292 (E_RNA) where: Base-Base interactions energy: -1320.018 where: short stacking energy: -592.217 Base-Backbone interact. energy: -3.688 local terms energy: -662.823528 where: bonds (distance) C4'-P energy: -158.148 bonds (distance) P-C4' energy: -133.724 flat angles C4'-P-C4' energy: -147.298 flat angles P-C4'-P energy: -88.607 tors. eta vs tors. theta energy: -135.046 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: 9, replica: 6 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -1608.035275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.035275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.785164 (E_RNA) where: Base-Base interactions energy: -1039.062 where: short stacking energy: -452.196 Base-Backbone interact. energy: 2.608 local terms energy: -572.331273 where: bonds (distance) C4'-P energy: -119.628 bonds (distance) P-C4' energy: -120.447 flat angles C4'-P-C4' energy: -145.046 flat angles P-C4'-P energy: -89.315 tors. eta vs tors. theta energy: -97.895 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: 10, replica: 5 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -1205.108377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.108377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.614364 (E_RNA) where: Base-Base interactions energy: -663.891 where: short stacking energy: -330.595 Base-Backbone interact. energy: 5.236 local terms energy: -547.958596 where: bonds (distance) C4'-P energy: -131.894 bonds (distance) P-C4' energy: -164.371 flat angles C4'-P-C4' energy: -121.756 flat angles P-C4'-P energy: -81.987 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -3094.503897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3094.503897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3095.141665 (E_RNA) where: Base-Base interactions energy: -2152.758 where: short stacking energy: -913.961 Base-Backbone interact. energy: -4.131 local terms energy: -938.251707 where: bonds (distance) C4'-P energy: -165.283 bonds (distance) P-C4' energy: -174.395 flat angles C4'-P-C4' energy: -197.123 flat angles P-C4'-P energy: -132.435 tors. eta vs tors. theta energy: -269.015 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: 2, replica: 8 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -3017.944222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3017.944222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3018.257850 (E_RNA) where: Base-Base interactions energy: -2110.886 where: short stacking energy: -904.851 Base-Backbone interact. energy: -1.451 local terms energy: -905.921256 where: bonds (distance) C4'-P energy: -159.987 bonds (distance) P-C4' energy: -172.809 flat angles C4'-P-C4' energy: -197.436 flat angles P-C4'-P energy: -121.412 tors. eta vs tors. theta energy: -254.278 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: 3, replica: 2 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -2918.227358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2918.227358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2918.628253 (E_RNA) where: Base-Base interactions energy: -2082.468 where: short stacking energy: -845.383 Base-Backbone interact. energy: -0.141 local terms energy: -836.020112 where: bonds (distance) C4'-P energy: -144.351 bonds (distance) P-C4' energy: -158.628 flat angles C4'-P-C4' energy: -190.229 flat angles P-C4'-P energy: -117.859 tors. eta vs tors. theta energy: -224.953 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: 7 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -2796.270790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.270790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.685624 (E_RNA) where: Base-Base interactions energy: -1953.954 where: short stacking energy: -818.444 Base-Backbone interact. energy: -0.225 local terms energy: -842.506701 where: bonds (distance) C4'-P energy: -160.958 bonds (distance) P-C4' energy: -160.284 flat angles C4'-P-C4' energy: -180.743 flat angles P-C4'-P energy: -108.526 tors. eta vs tors. theta energy: -231.996 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: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -2605.194179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.194179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.965739 (E_RNA) where: Base-Base interactions energy: -1804.448 where: short stacking energy: -804.416 Base-Backbone interact. energy: -3.048 local terms energy: -798.469658 where: bonds (distance) C4'-P energy: -130.168 bonds (distance) P-C4' energy: -159.989 flat angles C4'-P-C4' energy: -166.744 flat angles P-C4'-P energy: -116.253 tors. eta vs tors. theta energy: -225.317 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: 1 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -2436.803077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.803077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.491262 (E_RNA) where: Base-Base interactions energy: -1673.555 where: short stacking energy: -720.642 Base-Backbone interact. energy: -2.109 local terms energy: -761.827073 where: bonds (distance) C4'-P energy: -145.482 bonds (distance) P-C4' energy: -137.576 flat angles C4'-P-C4' energy: -171.556 flat angles P-C4'-P energy: -87.573 tors. eta vs tors. theta energy: -219.640 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: 4 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -2172.676095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.676095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.339062 (E_RNA) where: Base-Base interactions energy: -1487.423 where: short stacking energy: -637.457 Base-Backbone interact. energy: -2.108 local terms energy: -684.807360 where: bonds (distance) C4'-P energy: -126.818 bonds (distance) P-C4' energy: -154.132 flat angles C4'-P-C4' energy: -153.963 flat angles P-C4'-P energy: -97.063 tors. eta vs tors. theta energy: -152.832 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -1918.381417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.381417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.374323 (E_RNA) where: Base-Base interactions energy: -1322.848 where: short stacking energy: -546.123 Base-Backbone interact. energy: -1.622 local terms energy: -594.903881 where: bonds (distance) C4'-P energy: -135.430 bonds (distance) P-C4' energy: -111.733 flat angles C4'-P-C4' energy: -142.707 flat angles P-C4'-P energy: -90.189 tors. eta vs tors. theta energy: -114.845 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: 6 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -1621.400739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.400739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.894585 (E_RNA) where: Base-Base interactions energy: -1050.224 where: short stacking energy: -480.376 Base-Backbone interact. energy: 5.322 local terms energy: -577.992735 where: bonds (distance) C4'-P energy: -124.197 bonds (distance) P-C4' energy: -148.692 flat angles C4'-P-C4' energy: -130.456 flat angles P-C4'-P energy: -93.150 tors. eta vs tors. theta energy: -81.497 Dist. restrs. and SS energy: 1.494 (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: 5 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -1234.384612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.384612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.284763 (E_RNA) where: Base-Base interactions energy: -719.832 where: short stacking energy: -382.721 Base-Backbone interact. energy: -3.676 local terms energy: -511.777128 where: bonds (distance) C4'-P energy: -152.940 bonds (distance) P-C4' energy: -121.737 flat angles C4'-P-C4' energy: -151.113 flat angles P-C4'-P energy: -52.807 tors. eta vs tors. theta energy: -33.180 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: 9 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -3086.366352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3086.366352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3087.537094 (E_RNA) where: Base-Base interactions energy: -2151.425 where: short stacking energy: -939.959 Base-Backbone interact. energy: -2.151 local terms energy: -933.960965 where: bonds (distance) C4'-P energy: -167.136 bonds (distance) P-C4' energy: -188.521 flat angles C4'-P-C4' energy: -186.847 flat angles P-C4'-P energy: -117.099 tors. eta vs tors. theta energy: -274.358 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: 2, replica: 8 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -3020.457968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3020.457968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3021.056086 (E_RNA) where: Base-Base interactions energy: -2094.721 where: short stacking energy: -904.661 Base-Backbone interact. energy: -1.794 local terms energy: -924.541324 where: bonds (distance) C4'-P energy: -138.406 bonds (distance) P-C4' energy: -183.887 flat angles C4'-P-C4' energy: -204.542 flat angles P-C4'-P energy: -139.775 tors. eta vs tors. theta energy: -257.931 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: 3, replica: 2 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -2915.642194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2915.642194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2916.048530 (E_RNA) where: Base-Base interactions energy: -2076.569 where: short stacking energy: -858.156 Base-Backbone interact. energy: 0.021 local terms energy: -839.500341 where: bonds (distance) C4'-P energy: -153.003 bonds (distance) P-C4' energy: -148.159 flat angles C4'-P-C4' energy: -185.003 flat angles P-C4'-P energy: -120.442 tors. eta vs tors. theta energy: -232.894 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: 4, replica: 7 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -2795.470090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.470090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.100833 (E_RNA) where: Base-Base interactions energy: -1990.277 where: short stacking energy: -838.829 Base-Backbone interact. energy: -2.253 local terms energy: -803.570220 where: bonds (distance) C4'-P energy: -136.739 bonds (distance) P-C4' energy: -150.702 flat angles C4'-P-C4' energy: -183.874 flat angles P-C4'-P energy: -101.862 tors. eta vs tors. theta energy: -230.394 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: 501 Temperature: 1.100000 Total energy: -2602.117620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.117620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.737528 (E_RNA) where: Base-Base interactions energy: -1817.553 where: short stacking energy: -775.617 Base-Backbone interact. energy: -2.320 local terms energy: -782.864307 where: bonds (distance) C4'-P energy: -145.149 bonds (distance) P-C4' energy: -135.058 flat angles C4'-P-C4' energy: -177.758 flat angles P-C4'-P energy: -112.734 tors. eta vs tors. theta energy: -212.165 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: 6, replica: 1 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -2466.919096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.919096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.867333 (E_RNA) where: Base-Base interactions energy: -1725.268 where: short stacking energy: -761.196 Base-Backbone interact. energy: -0.721 local terms energy: -741.877569 where: bonds (distance) C4'-P energy: -118.793 bonds (distance) P-C4' energy: -140.358 flat angles C4'-P-C4' energy: -160.955 flat angles P-C4'-P energy: -114.327 tors. eta vs tors. theta energy: -207.444 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: 4 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -2216.008694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.008694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.155952 (E_RNA) where: Base-Base interactions energy: -1536.561 where: short stacking energy: -660.329 Base-Backbone interact. energy: 2.106 local terms energy: -682.700160 where: bonds (distance) C4'-P energy: -119.473 bonds (distance) P-C4' energy: -159.235 flat angles C4'-P-C4' energy: -149.976 flat angles P-C4'-P energy: -87.447 tors. eta vs tors. theta energy: -166.568 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -1984.068786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.068786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.109215 (E_RNA) where: Base-Base interactions energy: -1329.095 where: short stacking energy: -604.484 Base-Backbone interact. energy: 2.905 local terms energy: -658.919109 where: bonds (distance) C4'-P energy: -136.716 bonds (distance) P-C4' energy: -144.381 flat angles C4'-P-C4' energy: -157.652 flat angles P-C4'-P energy: -84.508 tors. eta vs tors. theta energy: -135.662 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: 9, replica: 6 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -1590.451167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.451167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.837257 (E_RNA) where: Base-Base interactions energy: -1010.313 where: short stacking energy: -473.292 Base-Backbone interact. energy: 1.969 local terms energy: -583.493283 where: bonds (distance) C4'-P energy: -134.302 bonds (distance) P-C4' energy: -131.183 flat angles C4'-P-C4' energy: -151.125 flat angles P-C4'-P energy: -70.627 tors. eta vs tors. theta energy: -96.256 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: 5 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -1253.518033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.518033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.249771 (E_RNA) where: Base-Base interactions energy: -764.616 where: short stacking energy: -371.514 Base-Backbone interact. energy: -2.184 local terms energy: -488.450031 where: bonds (distance) C4'-P energy: -130.611 bonds (distance) P-C4' energy: -130.352 flat angles C4'-P-C4' energy: -118.475 flat angles P-C4'-P energy: -52.197 tors. eta vs tors. theta energy: -56.816 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 9 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 145871546 moves confirmed later: 161896922 all moves confirmed: 307768468 percent of confirmed moves: 38.471058 current total energy: -2968.701712 recalc. total energy: -2968.701712 replica 8 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 147450539 moves confirmed later: 163857239 all moves confirmed: 311307778 percent of confirmed moves: 38.913472 current total energy: -2897.780681 recalc. total energy: -2897.780681 replica 2 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 173198853 moves confirmed later: 198747970 all moves confirmed: 371946823 percent of confirmed moves: 46.493353 current total energy: -2793.370402 recalc. total energy: -2793.370402 replica 7 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 151057913 moves confirmed later: 169322784 all moves confirmed: 320380697 percent of confirmed moves: 40.047587 current total energy: -2663.688902 recalc. total energy: -2663.688902 replica 1 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 145578059 moves confirmed later: 161640109 all moves confirmed: 307218168 percent of confirmed moves: 38.402271 current total energy: -2399.270264 recalc. total energy: -2399.270264 replica 10 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 193346430 moves confirmed later: 225644890 all moves confirmed: 418991320 percent of confirmed moves: 52.373915 current total energy: -2397.146834 recalc. total energy: -2397.146834 replica 4 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 146629383 moves confirmed later: 162670264 all moves confirmed: 309299647 percent of confirmed moves: 38.662456 current total energy: -2016.125509 recalc. total energy: -2016.125509 replica 3 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 231582369 moves confirmed later: 275171836 all moves confirmed: 506754205 percent of confirmed moves: 63.344276 current total energy: -1750.662980 recalc. total energy: -1750.662980 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 209799976 moves confirmed later: 246727795 all moves confirmed: 456527771 percent of confirmed moves: 57.065971 current total energy: -1371.815537 recalc. total energy: -1371.815537 replica 5 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 231465687 moves confirmed later: 274141070 all moves confirmed: 505606757 percent of confirmed moves: 63.200845 current total energy: -1070.797660 recalc. total energy: -1070.797660 out arg RESULTS//1/seq3consH-76004e2e_01 Time of doing 8000000 iterations: 56114.150 seconds